MonarchInit/C3PO huggingface dataset:
Compound: TG(15:0/18:4(6Z,9Z,12Z,15Z)/22:4(7Z,10Z,13Z,16Z))
SMILES: O(C(=O)CCCCCCCCCCCCCC)C[C@@H](OC(=O)CCCC/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
Compound: Erinapyrone B
SMILES: O1[C@H](CC(=O)C=C1C)CO
Compound: [(3,4-Dihydroxy-6-{[7-hydroxy-2-(4-oxocyclohexa-2,5-dien-1-ylidene)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2H-chromen-3-yl]oxy}-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)methyl][1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-ylidene]oxidanium
SMILES: O(C1C(O)C(O)C(OC1OC=2C=C3C(OC4OC(C(O)C(O)C4O)CO)=CC(O)=CC3=[O+]C2C5=CC=C(O)C=C5)COC(=O)C=CC6=CC(OC)=C(O)C=C6)C7OC(C(O)C(O)C7O)CO
Compound: ent-11-epi-8-F2t-IsoP
SMILES: O[C@@H]1[C@H]([C@@H]([C@H](O)C1)/C=C/[C@H](O)C/C=C\CCCC(O)=O)CCCCC
Compound: Heptacosane-4,6-dione
SMILES: O=C(CCCCCCCCCCCCCCCCCCCCC)CC(=O)CCC
Compound: Laricitrin 7-glucoside
SMILES: O1C([C@H](O)[C@H](O)C(O)[C@@H]1OC=2C=C3OC(=C(O)C(=O)C3=C(O)C2)C=4C=C(OC)C(O)=C(O)C4)CO
Compound: PGP(20:4(5Z,8Z,11Z,14Z)/16:1(9Z))
SMILES: P(OC[C@H](OC(=O)CCCCCCC/C=C\CCCCCC)COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)(OC[C@@H](O)COP(O)(O)=O)(O)=O
Compound: DG(15:1(9Z)/18:1(9Z)/0:0)[iso2]
SMILES: O(C(=O)CCCCCCC/C=C\CCCCCCCC)[C@H](COC(=O)CCCCCCC/C=C\CCCCC)CO
Compound: TG(14:0/18:2(9Z,12Z)/22:1(13Z))
SMILES: O(C(=O)CCCCCCCCCCCCC)C[C@H](OC(=O)CCCCCCC/C=C\C/C=C\CCCCC)COC(=O)CCCCCCCCCCC/C=C\CCCCCCCC
Compound: cis-12a-Hydroxyrot-2'-enonic acid
SMILES: O1C2C(O)(C=3C(OC2)=CC(OC)=C(OC)C3)C(=O)C4=C1C(=C(O)C=C4)CC=C(C)C
Compound: 8-Hydroxyquercetagetin
SMILES: O1C=2C(C(=O)C(O)=C1C3=CC(O)=C(O)C=C3)=C(O)C(O)=C(O)C2O
Compound: Hexandraside E
SMILES: O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC2=C(C=3OC(=C(O[C@@H]4OC([C@@H](O)C(O)C4O)CO)C(=O)C3C(O)=C2)C5=CC=C(O)C=C5)CC=C(C)C)CO
Compound: (2R,3S,4S,5R)-2-(Hydroxymethyl)-6-{6-[(3-methyl-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)amino]-9H-purin-9-yl}oxane-3,4,5-triol
SMILES: O1C(N2C3=NC=NC(NCCC(CO[C@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)CO)C)=C3N=C2)[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
Compound: [(1-oxo-3-phenylpropan-2-yl)oxy]sulfonic acid
SMILES: S(OC(CC1=CC=CC=C1)C=O)(O)(=O)=O
Compound: 1,1-Dibromo-3-iodopropan-2-one
SMILES: ICC(=O)C(Br)Br
Compound: Sundiversifolide
SMILES: O1[C@]2([C@@]([C@@H](C1=O)C)(CC=C([C@H](C2)C)CCCO)[H])[H]
Compound: 4,4,6a,6b,8a,11,12,14b-Octamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl acetate
SMILES: O(C1C(C2C(C3C(C4(C(C5C(CC4)(CCC(C5C)C)C)=CC3)C)(CC2)C)(CC1)C)(C)C)C(=O)C
Compound: Apigenin 7-(2''-acetylglucoside)
SMILES: O1C([C@@H](O)[C@H](O)C(OC(=O)C)[C@@H]1OC=2C=C3OC(=CC(=O)C3=C(O)C2)C4=CC=C(O)C=C4)CO
Compound: PE(24:1(15Z)/24:1(15Z))
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC)(OCCN)(O)=O
Compound: 7,8,4'-Trihydroxyflavanone
SMILES: O1C(CC(=O)C2=C1C(O)=C(O)C=C2)C3=CC=C(O)C=C3
Compound: (2R)-3-(Octadecyloxy)-2-(pentadecanoyloxy)propyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
SMILES: O(CCCCCCCCCCCCCCCCCC)C[C@@H](OC(=O)CCCCCCCCCCCCCC)COC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC
Compound: Linoside B
SMILES: O(C1[C@@H](O)[C@H](O)C(O[C@]1(C=2C(O)=C3C(OC(=CC3=O)C4=CC(OC)=C(OC)C=C4)=CC2OC)[H])CO)[C@@H]5OC([C@H](O)[C@H](O)C5O)C
Compound: (5-{8-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-3-yl]-5,7-dihydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl}-2-hydroxyphenyl)oxidanesulfonic acid
SMILES: S(OC=1C=C(C2OC3=C(C4C(OC=5C(C4=O)=C(O)C=C(O)C5)C6=CC=C(O)C=C6)C(O)=CC(O)=C3C(=O)C2)C=CC1O)(O)(=O)=O
Compound: Carajuron
SMILES: [O+]=1C=2C(C(OC)=C(O)C(O)C2)C=CC1C3=CC=C(O)C=C3
Compound: (R)-mandelonitrile
SMILES: O[C@@H](C#N)c1ccccc1
Compound: 5-Hydroxy-2-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-7-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-3,4-dihydro-2H-1-benzopyran-4-one
SMILES: O1C(C(O)C(O)C(O)C1OC=2C=C3OC(CC(=O)C3=C(O)C2)C4=CC=C(OC5OC(C(O)C(O)C5O)CO)C=C4)COC6OC(C(O)C(O)C6O)C
Compound: 2-HYDROXY-3,4-DIMETHOXYBENZOIC ACID
SMILES: O(C1=C(OC)C=CC(=C1O)C(O)=O)C
Compound: Ethenamine, N-methylene-
SMILES: N(C=C)=C
Compound: N-linolenoyl glutamic acid
SMILES: O=C(N[C@@H](CCC(O)=O)C(O)=O)CCCCCCC/C=C\C/C=C\C/C=C\CC
Compound: 2-(Propan-2-yl)furan
SMILES: O1C(C(C)C)=CC=C1
Compound: Medicarpin 3-O-(6'-malonylgluclside)
SMILES: O1C2C(C3=C1C=C(OC)C=C3)COC4=C2C=CC(OC5OC(C(O)C(O)C5O)COC(=O)CC(O)=O)=C4
Compound: 2-(2,4-Dihydroxyphenyl)-5-hydroxy-8-(hydroxymethyl)-8-methyl-3-(3-methylbut-2-en-1-yl)-4H,8H-pyrano[2,3-F]chromen-4-one
SMILES: O1C(C=CC2=C1C=C(O)C3=C2OC(=C(C3=O)CC=C(C)C)C4=C(O)C=C(O)C=C4)(CO)C
Compound: Hydromorphone-3-sulphate
SMILES: S(OC1=C2OC3C45C(C(N(CC4)C)CC(=C52)C=C1)CCC3=O)(O)(=O)=O
Compound: (2S)-2-(Octadecyloxy)-3-[(9Z)-tetradec-9-enoyloxy]propyl (9Z)-hexadec-9-enoate
SMILES: O(CCCCCCCCCCCCCCCCCC)[C@H](COC(=O)CCCCCCC/C=C\CCCCCC)COC(=O)CCCCCCC/C=C\CCCC
Compound: neoisomenthol
SMILES: CC(C)[C@H]1CC[C@@H](C)C[C@H]1O
Compound: Acinoside
SMILES: O(C1C(O)C(O)C(OC1C)OC=2C=C3OC(CC(=O)C3=C(O)C2)C4=CC=C(OC)C=C4)C5OC(C(O)C(O)C5O)CO
Compound: TG(15:0/24:1(15Z)/16:0)
SMILES: O([C@H](COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCC)C(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC
Compound: [1-(6,7-dimethoxy-2H-1,3-benzodioxol-5-yl)-3-oxopropoxy]sulfonic acid
SMILES: S(OC(C=1C(OC)=C(OC)C=2OCOC2C1)CC=O)(O)(=O)=O
Compound: (2R)-1-(Octadecyloxy)-3-(pentadecanoyloxy)propan-2-yl (13Z,16Z)-docosa-13,16-dienoate
SMILES: O(CCCCCCCCCCCCCCCCCC)C[C@@H](OC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC)COC(=O)CCCCCCCCCCCCCC
Compound: 3-methyl-5-carboxypropyl-2-furanpropanoic acid
SMILES: O1C(CCCC(O)=O)=CC(=C1CCC(O)=O)C
Compound: N-{8-hydroxy-4,6-disulfO-7-[(e)-2-{7-sulfO-4-[(e)-2-(4-sulfophenyl)diazen-1-yl]naphthalen-1-yl}diazen-1-yl]naphthalen-1-yl}ethanimidic acid
SMILES: S(O)(=O)(=O)C1=C2C(=C(NC(=O)C)C=C1)C(O)=C(/N=N/C3=C4C(=C(/N=N/C5=CC=C(S(O)(=O)=O)C=C5)C=C3)C=CC(S(O)(=O)=O)=C4)C(S(O)(=O)=O)=C2
Compound: 3beta,12alpha-Dihydroxychol-5-en-24-oic Acid
SMILES: O[C@@H]1[C@]2([C@]([C@]3([C@@]([C@@]4(C(=CC3)C[C@@H](O)CC4)C)(C1)[H])[H])(CC[C@@]2([C@@H](CCC(O)=O)C)[H])[H])C
Compound: 2-({[3-ethyl-6,9,11,15-tetrahydroxy-3-methyl-10-(methylamino)-7-(propan-2-yl)-2-oxa-5,8-diazabicyclo[10.3.1]hexadeca-1(15),5,8,12(16),13-pentaen-4-yl](hydroxy)methylidene}amino)acetic acid
SMILES: O1C(C(NC(=O)C(NC(=O)C(NC)C(O)C2=CC1=C(O)C=C2)C(C)C)C(=O)NCC(O)=O)(CC)C
Compound: 6-(1-benzofuran-4-yloxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: O1C(OC=2C3=C(OC=C3)C=CC2)C(O)C(O)C(O)C1C(O)=O
Compound: [6-({2-[(2-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
SMILES: O(C1OC(C(O)C(O)C1OC2OC(C(O)C(O)C2O)COC(=O)/C=C/C3=CC(O)=C(O)C=C3)CO)C4C(O)C(O)C(OC4OC5=C(OC=6C(C5=O)=C(O)C=C(O)C6)C7=CC(O)=C(O)C=C7)CO
Compound: 5,7,2',3',4'-Pentahydroxy-3,6-dimethoxyflavone 7-glucoside
SMILES: O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC2=C(OC)C(O)=C3C(OC(=C(OC)C3=O)C4=C(O)C(O)=C(O)C=C4)=C2)CO
Compound: Isorhamnetin 3-alpha-L-arabinopyranoside-7-rhamnoside
SMILES: O1C([C@H](O)[C@H](O)C(O)[C@@H]1OC=2C=C3OC(=C(O[C@@H]4OC[C@H](O)C(O)C4O)C(=O)C3=C(O)C2)C5=CC(OC)=C(O)C=C5)C
Compound: Rosuvastatin lactone
SMILES: S(=O)(=O)(N(C=1N=C(C(\C=C\[C@H]2OC(=O)C[C@H](O)C2)=C(N1)C3=CC=C(F)C=C3)C(C)C)C)C
Compound: (2S)-3-[(9Z)-Octadec-9-enoyloxy]-2-(octadecyloxy)propyl (9Z,12Z)-octadeca-9,12-dienoate
SMILES: O(CCCCCCCCCCCCCCCCCC)[C@@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCC/C=C\C/C=C\CCCCC
Compound: 9-methoxy-pentadecanoic acid
SMILES: O(C(CCCCCCCC(O)=O)CCCCCC)C
Compound: Hexacosane-7,9-dione
SMILES: O=C(CCCCCCCCCCCCCCCCC)CC(=O)CCCCCC
Compound: 7-Hydroxy-5,6-dimethoxyflavone 7-glucoside
SMILES: O1C(C(O)C(O)C(O)C1OC2=C(OC)C(OC)=C3C(OC(=CC3=O)C4=CC=CC=C4)=C2)CO
Compound: ({6-[(4,5-dihydroxy-2-{[7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-oxo-5H-chromen-3-yl]oxy}-6-(hydroxymethyl)oxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl)[3-(3,4-dihydroxyphenyl)-1-hydroxyprop-2-en-1-ylidene]oxidanium
SMILES: O(C1C(O)C(O)C(OC1OC=2C(=[O+]C=3C(C2)=C(O)C=C(O)C3)C4=CC(OC)=C(O)C=C4)CO)C5OC(C(O)C(O)C5O)COC(=O)C=CC6=CC(O)=C(O)C=C6
Compound: (22R)-3alpha,7alpha,22-Trihydroxy-5beta-cholan-24-oic Acid
SMILES: O[C@H]1[C@]2([C@]3([C@@]([C@](CC3)([C@@H]([C@H](O)CC(O)=O)C)[H])(CC[C@@]2([C@@]4([C@](C1)(C[C@H](O)CC4)[H])C)[H])C)[H])[H]
Compound: 2-Amino-4-{[(C-hydroxycarbonimidoyl)amino]oxy}butanoic acid
SMILES: O(NC(=O)N)CCC(N)C(O)=O
Compound: Acacetin 7-(6''-methylglucuronide)
SMILES: O1C([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)C(OC)=O
Compound: PGP(18:1(9Z)/16:1(9Z))
SMILES: P(OC[C@H](OC(=O)CCCCCCC/C=C\CCCCCC)COC(=O)CCCCCCC/C=C\CCCCCCCC)(OC[C@@H](O)COP(O)(O)=O)(O)=O
Compound: 8-Prenylkaempferol 4'-methyl ether 3-[4'''-,6'''-diacetylglucosyl-(1->3)-4''-acetylrhamnoside]
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](OC(=O)C)[C@H](O)C5O)COC(=O)C
Compound: [6-({4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4-oxo-4H-chromen-6-yl]-6-(hydroxymethyl)oxan-3-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
SMILES: O(C1C(O)C(O)C(OC1C=2C(O)=C3C(OC(=CC3=O)C4=CC=C(O)C=C4)=CC2OC)CO)C5OC(C(O)C(O)C5O)COC(=O)/C=C/C6=CC(OC)=C(O)C=C6
Compound: 10-cys-9-nitro-octadecenoic acid
SMILES: S(C(C([N+]([O-])=O)CCCCCCCC(O)=O)/C=C/CCCCCC)C[C@H](N)C(O)=O
Compound: Methyl 3-formyl-1H-indole-2-sulfinate
SMILES: S(OC)(=O)C=1NC=2C(C1C=O)=CC=CC2
Compound: {3-[3-(2,5-dihydroxyphenyl)-3-oxopropyl]phenyl}oxidanesulfonic acid
SMILES: S(OC=1C=C(CCC(=O)C2=C(O)C=CC(O)=C2)C=CC1)(O)(=O)=O
Compound: TG(15:0/18:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))
SMILES: O(C(=O)CCCCCCCCCCCCCCCCC)[C@H](COC(=O)CCCCCCCCCCCCCC)COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
Compound: Apigeniflavan 5-O-xyloside
SMILES: O1[C@@H](OC=2C=3CC[C@H](OC3C=C(O)C2)C4=CC=C(O)C=C4)C(O)[C@@H](O)[C@H](O)C1
Compound: 2-Amino-3-{[(1E)-3-(prop-2-ene-1-sulfinyl)prop-1-en-1-yl]disulfanyl}propanoic acid
SMILES: S(=O)(C/C=C/SSCC(N)C(O)=O)CC=C
Compound: 5,6-Epoxyoctadeca-7,9-diynoic acid
SMILES: O1C(C1C#CC#CCCCCCCCC)CCCC(O)=O
Compound: 6-[2,3-dihydroxy-5-({[4-hydroxy-6-(hydroxymethyl)-3,5-bis(3,4,5-trihydroxybenzoyloxy)oxan-2-yl]oxy}carbonyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: O1C(C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C1OC(=O)C=4C=C(OC5OC(C(O)C(O)C5O)C(O)=O)C(O)=C(O)C4)CO
Compound: Scutellarein 6,4'-dimethyl ether 7-(6''-acetylglucoside)
SMILES: O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC2=C(OC)C(O)=C3C(OC(=CC3=O)C4=CC=C(OC)C=C4)=C2)COC(=O)C
Compound: (2R)-3-(Octadecyloxy)-2-(pentadecanoyloxy)propyl octadecanoate
SMILES: O(CCCCCCCCCCCCCCCCCC)C[C@@H](OC(=O)CCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCC
Compound: [5,7-dihydroxy-2-(3-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-3-yl]oxidanesulfonic acid
SMILES: S(OC1C(OC=2C(C1=O)=C(O)C=C(O)C2)C3=CC(O)=CC=C3)(O)(=O)=O
Compound: 2-[(2-{[3,5-dihydroxy-2-(hydroxymethyl)-6-phosphanyloxan-4-yl]oxy}-3,5-dihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-4-yl)oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl phosphinite
SMILES: PC1OC(C(O)C(OC2OC(C(O)C(OC3OC(C(O)C(OP)C3O)CO)C2O)COC4OC(C(O)C(O)C4O)CO)C1O)CO
Compound: Afzelechin 7-O-beta-D-apiofuranoside
SMILES: O1[C@@H](OC=2C=C3O[C@@H]([C@@H](O)CC3=C(O)C2)C4=CC=C(O)C=C4)[C@H](O)[C@](O)(C1)CO
Compound: Pe-nme2(22:2(13Z,16Z)/24:1(15Z))
SMILES: P(OCC(OC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC)(OCCN(C)C)(O)=O
Compound: Confusoside
SMILES: O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=CC(O)=C(C=C2)C(=O)CCC3=CC=C(O)C=C3)CO
Compound: 3-[(e)-2-(2,4-Dimethyl-5-sulfophenyl)diazen-1-yl]-4-hydroxynaphthalene-1-sulfonic acid
SMILES: S(O)(=O)(=O)C=1C=2C(C(O)=C(/N=N/C=3C(=CC(=C(S(O)(=O)=O)C3)C)C)C1)=CC=CC2
Compound: Epimesquitol-4alpha-ol 4-ethyl ether
SMILES: O1[C@@H]([C@H](O)[C@H](OCC)C2=C1C(O)=C(O)C=C2)C3=CC(O)=C(O)C=C3
Compound: 3-({3-[(3,5-dihydroxy-6-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-4,5-dihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl}oxy)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one
SMILES: O(C1C(O)C(O)C(OC1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC=C(O)C=C4)COC5OC(C(O)C(O)C5O)C)C6OC(C(O)C(OC7OC(C(O)C(O)C7O)CO)C6O)C
Compound: 3E,5Z-Dodecadienyl acetate
SMILES: O(CC\C=C\C=C/CCCCCC)C(=O)C
Compound: 6-({3-[(6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-3-oxopropanoyl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: O1C(C(O)C(O)C(O)C1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC=C(O)C=C4)COC(=O)CC(OC5OC(C(O)C(O)C5O)C(O)=O)=O
Compound: PKODiA-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: [(2R,3R,4S,5R)-2-Hydroxy-5-{[(2S,3R,4S,5R)-5-hydroxy-3,4-bis(sulfooxy)oxan-2-yl]oxy}-4-(sulfooxy)oxan-3-yl]oxidanesulfonic acid
SMILES: S(O[C@H]1[C@H](O[C@@H]2OC[C@@H](O)[C@H](OS(O)(=O)=O)[C@H]2OS(O)(=O)=O)CO[C@@H](O)[C@@H]1OS(O)(=O)=O)(O)(=O)=O
Compound: Linoside A
SMILES: O(C1[C@@H](O)[C@H](O)C(O[C@]1(C=2C(O)=C3C(OC(=CC3=O)C4=CC(OC)=C(OC)C=C4)=CC2OC)[H])COC(=O)C)[C@@H]5OC([C@H](O)[C@H](O)C5O)C
Compound: Prenyl benzoate
SMILES: O(CC=C(C)C)C(=O)C1=CC=CC=C1
Compound: (2R)-3-(Octadecyloxy)-2-(pentadecanoyloxy)propyl (11Z,14Z)-icosa-11,14-dienoate
SMILES: O(CCCCCCCCCCCCCCCCCC)C[C@@H](OC(=O)CCCCCCCCCCCCCC)COC(=O)CCCCCCCCC/C=C\C/C=C\CCCCC
Compound: Pe-nme(22:5(7Z,10Z,13Z,16Z,19Z)/22:5(4Z,7Z,10Z,13Z,16Z))
SMILES: P(OCC(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)(OCCNC)(O)=O
Compound: Spongipregnoloside C
SMILES: O([C@@H]1CC=2[C@@]([C@@]3([C@]([C@]4([C@@]([C@H](CC4)C(=O)C)(CC3)C)[H])(CC2)[H])[H])(CC1)C)[C@@H]5OC([C@@H](O[C@@H]6OC([C@H](O)C(O)[C@H]6O)C)[C@H](O)C5O[C@@H]7OC([C@H](O)C(O)[C@@H]7O)C)CO
Compound: TG(14:1(9Z)/16:1(9Z)/18:3(9Z,12Z,15Z))
SMILES: O([C@H](COC(=O)CCCCCCC/C=C\CCCC)COC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)C(=O)CCCCCCC/C=C\CCCCCC
Compound: PHODiA-PI
SMILES: P(OC1C(O)C(O)C(O)[C@@H](O)C1O)(OC[C@H](OC(=O)CCCC(O)/C=C/C(O)=O)COC(=O)CCCCCCCCCCCCCCC)(O)=O
Compound: 8-[5,7-Dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-yl]-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate
SMILES: O1C(C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(C=3C=4OC(C(OC(=O)C5=CC(O)=C(O)C(O)=C5)CC4C(O)=CC3O)C6=CC(O)=C(O)C(O)=C6)C=7C1=CC(O)=CC7O)C8=CC(O)=C(O)C(O)=C8
Compound: Isorhamnetin 7-alpha-D-Glucosamine
SMILES: O1C([C@@H](O)[C@H](O)C(N)[C@H]1OC=2C=C3OC(=C(O)C(=O)C3=C(O)C2)C4=CC(OC)=C(O)C=C4)CO
Compound: PS(18:0/24:0)
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCC)(OC[C@H](N)C(O)=O)(O)=O
Compound: Chrysin 5-xyloside
SMILES: O1[C@@H](OC=2C3=C(OC(=CC3=O)C4=CC=CC=C4)C=C(O)C2)C(O)[C@@H](O)[C@H](O)C1
Compound: Butyl hydrogen sulfate
SMILES: S(OCCCC)(O)(=O)=O
Compound: Apigenin 7-methyl ether 5-(6''-malonylglucoside)
SMILES: O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC=2C3=C(OC(=CC3=O)C4=CC=C(O)C=C4)C=C(OC)C2)COC(=O)CC(O)=O
Compound: 2-(5-{[(3,5-dihydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methoxy]carbonyl}-2,3-dihydroxyphenoxy)-3,4,5-trihydroxybenzoic acid
SMILES: O1C(C(O)C(O)C(O)C1OC2=C(O)C=C(C=C2O)COC(=O)C=3C=C(OC=4C(=CC(O)=C(O)C4O)C(O)=O)C(O)=C(O)C3)CO
Compound: N-(17-hydroxy-9,12-octadecadienoyl)-glutamine
SMILES: O=C(N[C@@H](CCC(=O)N)C(O)=O)CCCCCCC/C=C\C/C=C\CCCC(O)C
Compound: (2S)-2-(Octadecyloxy)-3-(pentadecanoyloxy)propyl (15Z)-tetracos-15-enoate
SMILES: O(CCCCCCCCCCCCCCCCCC)[C@H](COC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCCCCCCCCC
Compound: Tunicatachalcone
SMILES: O=C/1C(CC=C(C)C)(CC=C(C)C)C(=O)C=C(OC)\C1=C(\O)/C=C/C2=CC=CC=C2
Compound: TG(18:1(11Z)/22:5(4Z,7Z,10Z,13Z,16Z)/18:1(11Z))
SMILES: O(C(=O)CCCCCCCCC/C=C\CCCCCC)CC(OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC)COC(=O)CCCCCCCCC/C=C\CCCCCC
Compound: PHODiA-PG
SMILES: P(OC[C@H](OC(=O)CCCC(O)/C=C/C(O)=O)COC(=O)CCCCCCCCCCCCCCC)(OC[C@@H](O)CO)(O)=O
Compound: TG(15:0/22:5(7Z,10Z,13Z,16Z,19Z)/20:3(5Z,8Z,11Z))
SMILES: O(C(=O)CCCCCCCCCCCCCC)C[C@H](OC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)COC(=O)CCC/C=C\C/C=C\C/C=C\CCCCCCCC
Compound: {[1-(2-hydroxyphenyl)-3-oxopropan-2-yl]oxy}sulfonic acid
SMILES: S(OC(CC=1C(O)=CC=CC1)C=O)(O)(=O)=O
Compound: 3,7-Dimethyl-5-octene-1,7-diol
SMILES: OC(\C=C\CC(CCO)C)(C)C
Compound: 3-oxo-13-Tetradecenal
SMILES: O=C(CCCCCCCCCC=C)CC=O
Compound: Magnesium perchlorate
SMILES: Cl([O-])(=O)(=O)=O.Cl([O-])(=O)(=O)=O.[Mg+2]
Compound: Amorphigenol O-glucoside
SMILES: O(C(C1OC2=C(C1)C=3OC4C(C(=O)C3C=C2)C=5C(OC4)=CC(OC)=C(OC)C5)(CO)C)[C@@H]6OC([C@@H](O)[C@H](O)C6O)CO
Compound: 2-[(2-Amino-1-hydroxy-3-methylpentylidene)amino]-3-(1H-imidazol-5-yl)propanoic acid
SMILES: O=C(NC(CC=1NC=NC1)C(O)=O)C(N)C(CC)C
Compound: 17-hydroxyandrostane-3-glucuronide
SMILES: O[C@@H]1[C@@]2([C@]([C@]3([C@@]([C@@]4([C@@](CC3)(C[C@H](O[C@@H]5O[C@H]([C@@H](O)[C@@H](O)[C@H]5O)C(O)=O)CC4)[H])C)(CC2)[H])[H])(CC1)[H])C
Compound: (2R)-1-[(11Z,14Z)-Icosa-11,14-dienoyloxy]-3-(octadecyloxy)propan-2-yl (15Z)-tetracos-15-enoate
SMILES: O(CCCCCCCCCCCCCCCCCC)C[C@@H](OC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCCCC/C=C\C/C=C\CCCCC
Compound: 12R-HETrE
SMILES: O[C@H](CC/C=C\C/C=C\CCCC(O)=O)C/C=C\CCCCC
Compound: 1-Chloro-1,1,2,2,2-pentafluoroethane
SMILES: ClC(F)(F)C(F)(F)F
Compound: 12-cys-9-nitro-octadecenoic acid
SMILES: S(C(CCCCCC)C/C=C(/[N+]([O-])=O)\CCCCCCCC(O)=O)C[C@@H](N)C(O)=O
Compound: PC(22:1(13Z)/24:1(15Z))
SMILES: P(OCC[N+](C)(C)C)(OC[C@H](OC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCCCCCC/C=C\CCCCCCCC)([O-])=O
Compound: Genistein 7-O-apiosyl-(1->6)-glucoside
SMILES: O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC=2C=C3OC=C(C(=O)C3=C(O)C2)C4=CC=C(O)C=C4)CO[C@@H]5OC[C@@](O)([C@H]5O)CO
Compound: TG(15:0/14:1(9Z)/20:5(5Z,8Z,11Z,14Z,17Z))
SMILES: O(C(=O)CCCCCCCCCCCCCC)C[C@H](OC(=O)CCCCCCC/C=C\CCCC)COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
Compound: Myricetin 3-galactoside-3'-rhamnoside
SMILES: O1C([C@H](O)C(O)C(O)[C@@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C=4C=C(O[C@@H]5O[C@H]([C@H](O)C(O)C5O)C)C(O)=C(O)C4)CO
Compound: PC(22:0/24:1(15Z))
SMILES: P(OCC[N+](C)(C)C)(OC[C@H](OC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCC)([O-])=O
Compound: 15-methyl-15R-PGE2
SMILES: O[C@H]1[C@@H]([C@H](C(=O)C1)C/C=C\CCCC(O)=O)/C=C/[C@](O)(CCCCC)C
Compound: Methyl sorbate
SMILES: O(C(=O)/C=C/C=C/C)C
Compound: 1-Methyl-4-(prop-2-en-1-yl)tetrasulfane
SMILES: S(SSSC)CC=C
Compound: 3-Methoxy-3-oxopropanoic acid
SMILES: O(C(=O)CC(O)=O)C
Compound: 8S-hydroxy-2E-Decene-4,6-diynoic acid
SMILES: O[C@@H](CC)C#CC#C/C=C/C(O)=O
Compound: 7,8-Dihydroxy-3,7-dimethyl-6-oxo-7,8-dihydro-6H-isochromene-5-carbaldehyde
SMILES: OC1(C(O)C=2C(=C(C1=O)C=O)C=C(OC2)C)C
Compound: Dihydropedicin
SMILES: O(C=1C(C(=O)CCC2=CC=CC=C2)=C(O)C(OC)=C(OC)C1O)C
Compound: (2R)-2-Amino-3-[4-(4-hydroxyphenoxy)-3-iodophenyl]propanoic acid
SMILES: IC=1C=C(C[C@@H](N)C(O)=O)C=CC1OC2=CC=C(O)C=C2
Compound: 5-Hydroxy-7,8-dimethoxyflavone 5-glucoside
SMILES: O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC=2C3=C(OC(=CC3=O)C4=CC=CC=C4)C(OC)=C(OC)C2)CO
Compound: Linusic acid
SMILES: OC(CC(O)C(O)CCCCCCCC(O)=O)C(O)CC(O)C(O)CC
Compound: 2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-({5,9-dihydroxy-8,8-dimethyl-2-oxo-4-phenyl-2H,8H,9H,10H-pyrano[2,3-h]chromen-10-yl}sulfanyl)ethyl}-C-hydroxycarbonimidoyl)butanoic acid
SMILES: S(C1C(O)C(OC2=C1C=3OC(=O)C=C(C3C(O)=C2)C4=CC=CC=C4)(C)C)CC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O
Compound: PKDdiA-PA
SMILES: P(OC[C@H](OC(=O)CCCCCCCC(=O)/C=C/C(O)=O)COC(=O)CCCCCCCCCCCCCCC)(O)(O)=O
Compound: Methyl 3-ethylidene-4-(2-methoxy-2-oxoethyl)-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-5-carboxylate
SMILES: O1C(C(O)C(O)C(O)C1OC2OC=C(C(C2=CC)CC(OC)=O)C(OC)=O)CO
Compound: 1,3,7-Trioxo-5beta-cholan-24-oic Acid
SMILES: O=C1[C@]2([C@]3([C@@]([C@](CC3)([C@@H](CCC(O)=O)C)[H])(CC[C@@]2([C@@]4([C@](C1)(CC(=O)CC4=O)[H])C)[H])C)[H])[H]
Compound: (2-Aminoethoxy)[(2R)-2-[(1Z)-hexadec-1-en-1-yloxy]-3-(pentadecanoyloxy)propoxy]phosphinic acid
SMILES: P(OC[C@H](O/C=C\CCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCC)(OCCN)(O)=O
Compound: Limocitrin 7-(6''-acetylglucoside)
SMILES: O1C(C(O)C(O)C(O)C1OC2=C(OC)C=3OC(=C(O)C(=O)C3C(O)=C2)C4=CC(OC)=C(O)C=C4)COC(=O)C
Compound: TG(14:1(9Z)/16:1(9Z)/14:1(9Z))
SMILES: O(C(COC(=O)CCCCCCC/C=C\CCCC)COC(=O)CCCCCCC/C=C\CCCC)C(=O)CCCCCCC/C=C\CCCCCC
Compound: 1-{[6-({[3,5-dihydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-8-hydroxy-3-methoxy-6-methyl-9,10-dihydroanthracene-9,10-dione
SMILES: O(C1C(O)C(OC(OCC2OC(OC=3C4=C(C=C(OC)C3)C(=O)C5=C(C4=O)C(O)=CC(=C5)C)C(O)C(O)C2O)C1O)CO)C6OC(C(O)C(O)C6O)COC7OC(C(O)C(O)C7O)CO
Compound: 14,15-HxA3-D(11S)
SMILES: S([C@@H]([C@@H](O)CCCCC)/C=C/[C@@H](O)C/C=C\C/C=C\CCCC(O)=O)C[C@H](N)C(=O)NCC(O)=O
Compound: {[6-(5,7-dihydroxy-4-oxo-2-phenyl-4H-chromen-6-yl)-3,4,5-trihydroxyoxan-2-yl]methoxy}sulfonic acid
SMILES: S(OCC1OC(C(O)C(O)C1O)C2=C(O)C3=C(OC(=CC3=O)C4=CC=CC=C4)C=C2O)(O)(=O)=O
Compound: Pe-nme(24:1(15Z)/20:4(5Z,8Z,11Z,14Z))
SMILES: P(OCC(OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)COC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC)(OCCNC)(O)=O
Compound: PC(0:0/18:1(6Z))
SMILES: P(OCC[N+](C)(C)C)(OC[C@H](OC(=O)CCCC/C=C\CCCCCCCCCCC)CO)([O-])=O
Compound: TG(20:4(5Z,8Z,11Z,14Z)/18:3(6Z,9Z,12Z)/20:4(8Z,11Z,14Z,17Z))
SMILES: O(C(=O)CCCCCC/C=C\C/C=C\C/C=C\C/C=C\CC)C[C@@H](OC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC)COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC
Compound: Pe-nme(22:2(13Z,16Z)/18:1(9Z))
SMILES: P(OCC(OC(=O)CCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC)(OCCNC)(O)=O
Compound: DG(14:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0)[iso2]
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\C/C=C\CC)CO
Compound: Hydroxymethylsuccinic acid
SMILES: OCC(CC(O)=O)C(O)=O
Compound: (3S,7R)-iso-jasmonic acid
SMILES: O=C1[C@@H]([C@@H](CC1)CC(O)=O)C/C=C\CC
Compound: TG(16:0/20:0/22:1(13Z))
SMILES: O(C(=O)CCCCCCCCCCCCCCCCCCC)[C@H](COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCC/C=C\CCCCCCCC
Compound: PS-PI
SMILES: P(O[C@H]1C(C(O)C(O)[C@@H](O)C1O)C)(OC[C@H](OC(=O)CCC(O)=O)COC(=O)CCCCCCCCCCCCCCC)(O)=O
Compound: Pe-nme2(18:4(6Z,9Z,12Z,15Z)/14:0)
SMILES: P(OCC(OC(=O)CCCCCCCCCCCCC)COC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC)(OCCN(C)C)(O)=O
Compound: 4,2',4'-Trihydroxy-6'-methoxydihydrochalcone
SMILES: O(C=1C(C(=O)CCC2=CC=C(O)C=C2)=C(O)C=C(O)C1)C
Compound: PE(24:0/24:1(15Z))
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCCCC)(OCCN)(O)=O
Compound: PG(20:4(5Z,8Z,11Z,14Z)/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)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)(OC[C@@H](O)CO)(O)=O
Compound: L-Glutamic acid, N-(2-formylbenzoyl)-
SMILES: OC(=O)C(NC(=O)C=1C(=CC=CC1)C=O)CCC(O)=O
Compound: Gingerglycolipid B
SMILES: O1[C@@H]([C@H](O)[C@H](O)[C@@H](O)[C@@H]1OC[C@H](O)COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)CO[C@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO
Compound: (2R)-2-Hydroxy-3-(octadecanoyloxy)propyl (15Z)-tetracos-15-enoate
SMILES: O(C(=O)CCCCCCCCCCCCCCCCC)C[C@@H](O)COC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC
Compound: PKOOA-PS
SMILES: P(OC[C@H](OC(=O)CCCC(=O)/C=C/C=O)COC(=O)CCCCCCCCCCCCCCC)(OC[C@H](N)C(O)=O)(O)=O
Compound: 3,4,5-Trihydroxy-6-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-2-yl 1-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-[(3,4,5-trihydroxyoxan-2-yl)oxy]-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate
SMILES: O(C1C(C2C(C3C(C4(C(C5C(CC4)(CCC(C5(O)C)C)C(OC6OC(C(O)C(O)C6O)COC(=O)C7=CC(O)=C(O)C(O)=C7)=O)=CC3)C)(CC2)C)(CC1)C)(C)C)C8OCC(O)C(O)C8O
Compound: PKODiA-PE
SMILES: P(OC[C@H](OC(=O)CCCC(=O)/C=C/C(O)=O)COC(=O)CCCCCCCCCCCCCCC)(OCCN)(O)=O
Compound: PG-PE
SMILES: P(OC[C@H](OC(=O)CCCC(O)=O)COC(=O)CCCCCCCCCCCCCCC)(OCCN)(O)=O
Compound: (2S)-3-[(9Z)-Hexadec-9-enoyloxy]-2-(octadecyloxy)propyl octadecanoate
SMILES: O(CCCCCCCCCCCCCCCCCC)[C@@H](COC(=O)CCCCCCCCCCCCCCCCC)COC(=O)CCCCCCC/C=C\CCCCCC
Compound: 2'-Hydroxy-3',4',6'-trimethoxydihydrochalcone
SMILES: O(C=1C(C(=O)CCC2=CC=CC=C2)=C(O)C(OC)=C(OC)C1)C
Compound: (2S)-3-(Octadecanoyloxy)-2-(octadecyloxy)propyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
SMILES: O(CCCCCCCCCCCCCCCCCC)[C@@H](COC(=O)CCCCCCCCCCCCCCCCC)COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC
Compound: Pe-nme(22:1(13Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))
SMILES: P(OCC(OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)COC(=O)CCCCCCCCCCC/C=C\CCCCCCCC)(OCCNC)(O)=O
Compound: 6-Methylapigenin
SMILES: O1C2=C(C(O)=C(C(O)=C2)C)C(=O)C=C1C3=CC=C(O)C=C3
Compound: [(oxolan-2-yl)methoxy]sulfonic acid
SMILES: S(OCC1OCCC1)(O)(=O)=O
Compound: PC(16:0/24:0)
SMILES: P(OCC[N+](C)(C)C)(OC[C@H](OC(=O)CCCCCCCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC)([O-])=O
Compound: PC(O-20:0/20:0)
SMILES: P(OCC[N+](C)(C)C)(OC[C@H](OC(=O)CCCCCCCCCCCCCCCCCCC)COCCCCCCCCCCCCCCCCCCCC)([O-])=O
Compound: Hemsleyanoside
SMILES: O([C@@H]1[C@H](O)C(O)[C@@](OC1)(C2=C(O)C3=C(OC(=CC3=O)C4=CC=C(O)C=C4)C=C2O)[H])[C@@H]5OC([C@H](O)C(O)[C@@H]5O)C
Compound: dantrolene sodium hemiheptahydrate
SMILES: O.O.O.O.O.O.O.[Na+].[Na+].[O-][N+](=O)c1ccc(cc1)-c1ccc(\C=N\N2CC(=O)[N-]C2=O)o1.[O-][N+](=O)c1ccc(cc1)-c1ccc(\C=N\N2CC(=O)[N-]C2=O)o1
Compound: 6-({4,5-dihydroxy-6-methyl-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-5-hydroxy-7-methoxy-2-phenyl-4H-chromen-4-one
SMILES: O(C1C(O)C(O)C(OC1OC=2C(O)=C3C(OC(=CC3=O)C4=CC=CC=C4)=CC2OC)C)C5OC(C(O)C(O)C5O)C
Compound: OOV-PS
SMILES: P(OC[C@H](OC(=O)CCCC=O)COC(=O)CCCCCCC/C=C\CCCCCCCC)(OC[C@H](N)C(O)=O)(O)=O
Compound: (2R)-1-[(9Z,12Z)-Octadeca-9,12-dienoyloxy]-3-(octadecyloxy)propan-2-yl (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate
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)CCCCCCC/C=C\C/C=C\CCCCC
Compound: PKOOA-PG
SMILES: P(OC[C@H](OC(=O)CCCC(=O)/C=C/C=O)COC(=O)CCCCCCCCCCCCCCC)(OC[C@@H](O)CO)(O)=O
Compound: Quercetin 3,3'-dimethyl ether 7-glucoside
SMILES: O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC=2C=C3OC(=C(OC)C(=O)C3=C(O)C2)C4=CC(OC)=C(O)C=C4)CO
Compound: (2S,4S,6R)-6-[(1S,2S)-3-[({[(2R,3S,4R,5R)-3,4-dihydroxy-5-(2-hydroxy-4-imino-1,4-dihydropyrimidin-1-yl)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]-1,2-dihydroxypropyl]-5-[(1,2-dihydroxyethylidene)amino]-2,4-dihydroxyoxane-2-carboxylic acid
SMILES: P(OC[C@H](O)[C@H](O)[C@@]1(O[C@@](O)(C[C@H](O)C1NC(=O)CO)C(O)=O)[H])(OC[C@H]2O[C@@H](N3C=CC(=NC3=O)N)[C@H](O)[C@@H]2O)(O)=O
Compound: 7beta-Hydroxy-lathyrol
SMILES: O[C@@]12C([C@@H](O)[C@H](C1)C)CC([C@H](O)C[C@@]3(C([C@@]3(C=C(C2=O)C)[H])(C)C)[H])=C
Compound: 4-({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-N-[2-({2-[(3Z,6Z)-dodeca-3,6-dienoylsulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]-2-hydroxy-3,3-dimethylbutanimidic acid
SMILES: S(CCNC(=O)CCNC(=O)C(O)C(COP(OP(OC[C@H]1O[C@@H](N2C3=NC=NC(N)=C3N=C2)[C@H](O)[C@@H]1OP(O)(O)=O)(O)=O)(O)=O)(C)C)C(=O)C/C=C\C/C=C\CCCCC
Compound: Fisetin 3-methyl ether
SMILES: O1C(=C(OC)C(=O)C2=C1C=C(O)C=C2)C3=CC(O)=C(O)C=C3
Compound: Pe-nme(24:1(15Z)/20:2(11Z,14Z))
SMILES: P(OCC(OC(=O)CCCCCCCCC/C=C\C/C=C\CCCCC)COC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC)(OCCNC)(O)=O
Compound: 5,7,3'-Trihydroxy-4'-methoxyflavanone 7-(2,6-dirhamnosylglucoside)
SMILES: O(C1[C@@H](O)[C@H](O)C(O[C@H]1OC=2C=C3OC(CC(=O)C3=C(O)C2)C4=CC(O)=C(OC)C=C4)CO[C@@H]5OC([C@H](O)C(O)[C@@H]5O)C)[C@@H]6OC([C@H](O)C(O)[C@@H]6O)C
Compound: [5-(5,7-Dihydroxy-4-oxo-8-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-2-yl)-2-hydroxyphenyl]oxidanesulfonic acid
SMILES: S(OC=1C=C(C=2OC=3C(OC4OC(C(O)C(O)C4O)CO)=C(O)C=C(O)C3C(=O)C2)C=CC1O)(O)(=O)=O
Compound: N-[[3-(b-D-Glucopyranosyloxy)-2,3-dihydro-2-oxo-1H-indol-3-yl]acetyl]aspartic acid
SMILES: O(C1OC(C(O)C(O)C1O)CO)C2(C=3C(NC2=O)=CC=CC3)CC(=O)NC(CC(O)=O)C(O)=O
Compound: CDP-DG(A-13:0/18:2(9Z,11Z))
SMILES: P(OC[C@H]1O[C@@H](N2C=CC(=NC2=O)N)C(O)[C@H]1O)(OP(OC[C@H](OC(=O)CCCCCCC/C=C\C=C/CCCCCC)COC(=O)CCCCCCCCC(CC)C)(O)=O)(O)=O
Compound: PS(17:1(9Z)/0:0)
SMILES: P(OC[C@H](O)COC(=O)CCCCCCC/C=C\CCCCCCC)(OC[C@H](N)C(O)=O)(O)=O
Compound: TG(15:0/20:4(5Z,8Z,11Z,14Z)/18:4(6Z,9Z,12Z,15Z))
SMILES: O(C(=O)CCCCCCCCCCCCCC)C[C@H](OC(=O)CCC/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
Compound: Stoloniferone O
SMILES: O[C@H]1[C@]2([C@]([C@]3([C@@]([C@](CC3)([C@H](C)/C=C/[C@@H](C(C)C)C)[H])(C1)C)[H])(C[C@@H](O)C=4[C@]2(C)C(=O)C=CC4)[H])[H]
Compound: 4,4-Difluoro-N-[(1S)-3-[(1R,5S)-3-[3-methyl-5-(propan-2-yl)-4H-1,2,4-triazol-4-yl]-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]cyclohexane-1-carboximidic acid
SMILES: FC1(F)CCC(C(=O)N[C@@H](CCN2[C@@]3(CC(N4C(=NN=C4C)C(C)C)C[C@]2(CC3)[H])[H])C5=CC=CC=C5)CC1
Compound: 6-Hydroxymyricetin 3,6,3',5'-tetramethyl ether 7-glucoside
SMILES: O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC2=C(OC)C(O)=C3C(OC(=C(OC)C3=O)C4=CC(OC)=C(O)C(OC)=C4)=C2)CO
Compound: 3-[3,4-Dihydroxy-5-(3,4,5-trihydroxybenzoyloxy)benzoyloxy]-4,5-dihydroxybenzoic acid
SMILES: O(C1=CC(=CC(O)=C1O)C(OC=2C(O)=C(O)C=C(C2)C(O)=O)=O)C(=O)C3=CC(O)=C(O)C(O)=C3
Compound: Quercetin 3,4'-dimethyl ether 7-glucoside
SMILES: O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC=2C=C3OC(=C(OC)C(=O)C3=C(O)C2)C4=CC(O)=C(OC)C=C4)CO
Compound: PC(24:0/24:1(15Z))
SMILES: P(OCC[N+](C)(C)C)(OC[C@H](OC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCCCC)([O-])=O
Compound: Pneumatopterin A
SMILES: O1[C@@H](OC2=C3[C@H](O)C[C@H](OC3=C(C(O[C@@H]4OC([C@@H](O)[C@H](O)C4O)CO)=C2CO)C)C5=CC=CC=C5)C(O)[C@@H](O)[C@H](O)C1CO
Compound: 1,2-Dihydroquinolin-2-imine
SMILES: N=1C=2C(C=CC1N)=CC=CC2
Compound: alpha,4,2'-Trihydroxy-4-O-geranyldihydrochalcone
SMILES: OC(CC1=CC=C(O)C=C1)C(=O)C2=C(O)C=C(OC\C=C(\CC=C(C)C)/C)C=C2
Compound: 1,24-Tetracosanediol
SMILES: OCCCCCCCCCCCCCCCCCCCCCCCCO
Compound: 24,24-Difluoro-1,25,26-trihydroxyvitamin D3
SMILES: FC(F)(CC[C@H]([C@@]1([C@@]2([C@@](CC1)(/C(/CCC2)=C/C=C/3\C[C@@H](O)C[C@H](O)C3)[H])C)[H])C)C(O)(CO)C
Compound: PGP(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:2(11Z,14Z))
SMILES: P(OC[C@H](OC(=O)CCCCCCCCC/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)(OC[C@@H](O)COP(O)(O)=O)(O)=O
Compound: 5,3',4'-Trihydroxy-7-methoxy-4-phenylcoumarin 5-O-glucoside
SMILES: O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC=2C=3C(C4=CC(O)=C(O)C=C4)=CC(OC3C=C(OC)C2)=O)CO
Compound: 2,4-Dimethyl-2,5-dihydro-1,3-thiazole
SMILES: S1C(N=C(C1)C)C
Compound: CDP-DG(I-22:0/I-13:0)
SMILES: P(OC[C@H]1O[C@@H](N2C=CC(=NC2=O)N)C(O)[C@H]1O)(OP(OC[C@H](OC(=O)CCCCCCCCCC(C)C)COC(=O)CCCCCCCCCCCCCCCCCCC(C)C)(O)=O)(O)=O
Compound: (-)-Fusicoplagin A
SMILES: O[C@@]1([C@]2([C@@](C[C@@]3([C@]([C@H]([C@H](OC(=O)C)[C@@H]2O)C)(C[C@H](O)C3=C)[H])[H])(CC1)COC(=O)C)[H])C(C)C
Compound: PE(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)(OCCN)(O)=O
Compound: 1-[2,4-dichloro-5-(Methylsulfonylamino)phenyl]-3-(hydroxymethyl)-4-(difluoromethyl)-1H-1,2,4-triazol-5(4H)-one
SMILES: ClC1=C(N2N=C(N(C2=O)C(F)F)CO)C=C(NS(=O)(=O)C)C(Cl)=C1
Compound: Artabotryside B
SMILES: O([C@H]1C(O)[C@@H](O[C@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC=C(O)C=C4)CO)[C@@H]5OC([C@H](O)C(O)[C@@H]5O)C
Compound: TG(22:0/15:0/22:5(7Z,10Z,13Z,16Z,19Z))
SMILES: O(C(=O)CCCCCCCCCCCCCCCCCCCCC)C[C@H](OC(=O)CCCCCCCCCCCCCC)COC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
Compound: (2R)-3-(Octadecyloxy)-2-(pentadecanoyloxy)propyl tetracosanoate
SMILES: O(CCCCCCCCCCCCCCCCCC)C[C@@H](OC(=O)CCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCCCC
Compound: [5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-3-yl]oxidanesulfonic acid
SMILES: S(OC1C(OC=2C(C1=O)=C(O)C=C(O)C2)C3=CC=C(O)C=C3)(O)(=O)=O
Compound: TG(14:1(9Z)/14:0/18:1(11Z))
SMILES: O(C(=O)CCCCCCCCCCCCC)[C@H](COC(=O)CCCCCCCCC/C=C\CCCCCC)COC(=O)CCCCCCC/C=C\CCCC
Compound: OKHdiA-PG
SMILES: P(OC[C@H](OC(=O)CCC(=O)/C=C/C(O)=O)COC(=O)CCCCCCC/C=C\CCCCCCCC)(OC[C@@H](O)CO)(O)=O
Compound: OOV-PA
SMILES: P(OC[C@H](OC(=O)CCCC=O)COC(=O)CCCCCCC/C=C\CCCCCCCC)(O)(O)=O
Compound: Pe-nme2(22:0/24:0)
SMILES: P(OCC(OC(=O)CCCCCCCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCC)(OCCN(C)C)(O)=O
Compound: (2S)-2-(Octadecyloxy)-3-(tetradecanoyloxy)propyl (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate
SMILES: O(CCCCCCCCCCCCCCCCCC)[C@@H](COC(=O)CCCCCCCCCCCCC)COC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC
Compound: Macaridine
SMILES: ON1CC(CC2=CC=CC=C2)=C(C=C1)C=O
Compound: Icos-5-yne
SMILES: C(CCCCCCC)CCCCCCC#CCCCC
Compound: Lepadin D
SMILES: O[C@@H]1CC2C(N[C@H]1C)CCC[C@@H]2CCCC[C@@H](O)CCC
Compound: 1,1,2,2-tetrafluoro-2-({1,1,1,2,3,3-hexafluoro-3-[(trifluoroethenyl)oxy]propan-2-yl}oxy)ethanesulfonic acid; tetrafluoroethylene
SMILES: S(O)(=O)(=O)C(F)(F)C(F)(F)OC(F)(C(F)(F)OC(F)=C(F)F)C(F)(F)F.FC(F)=C(F)F
Compound: Kaempferide 3-O-sulfate
SMILES: S(OC1=C(OC=2C(C1=O)=C(O)C=C(O)C2)C3=CC=C(OC)C=C3)(O)(=O)=O
Compound: 1-Methyl-N-{9-methyl-9-azabicyclo[3.3.1]nonan-3-yl}-1H-indazole-3-carboxamide
SMILES: O=C(NC1CC2N(C(C1)CCC2)C)C3=NN(C=4C3=CC=CC4)C
Compound: 6-bromo-tricosa-5E,9Z-dienoic acid
SMILES: Br/C(/CC/C=C\CCCCCCCCCCCCC)=C/CCCC(O)=O
Compound: Rhamnazin 3-(6''-acetylglucoside)
SMILES: O1[C@@H]([C@@H](O)C(O)C(O)[C@@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(OC)C3)C4=CC(OC)=C(O)C=C4)COC(=O)C
Compound: TG(22:1(13Z)/18:4(6Z,9Z,12Z,15Z)/22:5(4Z,7Z,10Z,13Z,16Z))
SMILES: O(C(=O)CCCCCCCCCCC/C=C\CCCCCCCC)C[C@H](OC(=O)CCCC/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
Compound: 2,5-Dimethyl-1,3-thiazole
SMILES: S1C(=CN=C1C)C
Compound: {4-[3-(2,5-dihydroxyphenyl)-3-oxopropyl]phenyl}oxidanesulfonic acid
SMILES: S(OC1=CC=C(CCC(=O)C2=C(O)C=CC(O)=C2)C=C1)(O)(=O)=O
Compound: [2,6-dihydroxy-4-({[5-hydroxy-2-(hydroxymethyl)-4,6-bis(3,4,5-trihydroxybenzoyloxy)oxan-3-yl]oxy}carbonyl)phenyl]oxidanesulfonic acid
SMILES: S(OC=1C(O)=CC(C(OC2C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(OC2CO)OC(=O)C4=CC(O)=C(O)C(O)=C4)=O)=CC1O)(O)(=O)=O
Compound: CITRAZINIC ACID
SMILES: OC=1NC(=O)C=C(C1)C(O)=O
Compound: PKODiA-PG
SMILES: P(OC[C@H](OC(=O)CCCC(=O)/C=C/C(O)=O)COC(=O)CCCCCCCCCCCCCCC)(OC[C@@H](O)CO)(O)=O
Compound: 4-(1-hydroxy-3-phenylpropyl)-5-methoxy-2,6-dimethylbenzene-1,3-diol
SMILES: OC(CCC1=CC=CC=C1)C=2C(OC)=C(C(O)=C(C2O)C)C
Compound: [2-(methylamino)ethoxy][2-(octadecanoyloxy)-3-[(15Z)-tetracos-15-enoyloxy]propoxy]phosphinic acid
SMILES: P(OCC(OC(=O)CCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC)(OCCNC)(O)=O
Compound: Isoliquiritigenin 4,4'-dimethyl ether
SMILES: O(C1=CC(O)=C(C=C1)C(=O)\C=C\C2=CC=C(OC)C=C2)C
Compound: 2-(sulfooxy)acetate
SMILES: S(OCC([O-])=O)(O)(=O)=O
Compound: PS(20:2(11Z,14Z)/0:0)
SMILES: P(OC[C@H](O)COC(=O)CCCCCCCCC/C=C\C/C=C\CCCCC)(OC[C@H](N)C(O)=O)(O)=O
Compound: 1,1-Dibromopropan-2-one
SMILES: BrC(Br)C(=O)C
Compound: {2,3-bis[(15Z)-tetracos-15-enoyloxy]propoxy}[2-(dimethylamino)ethoxy]phosphinic acid
SMILES: P(OCC(OC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC)(OCCN(C)C)(O)=O
Compound: Isoamoritin
SMILES: O1[C@@H](CC(=O)C=2C1=C(C(O)=C(C2O)CC=C(C)C)CC=C(C)C)C3=CC(=C(OC)C(O)=C3)CC=C(C)C
Compound: (-)-11-hydroxy-9,10-dihydrojasmonic acid 11-beta-D-glucoside
SMILES: CC(CCC[C@@H]1[C@H](CCC1=O)CC(O)=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
Compound: 5,2'-Dihydroxy-7,8,6'-trimethoxyflavanone 2'-O-glucuronide
SMILES: O1[C@@H](OC=2C([C@]3(OC4=C(C(=O)C3)C(O)=CC(OC)=C4OC)[H])=C(OC)C=CC2)C(O)[C@@H](O)[C@H](O)C1C(O)=O
Compound: (2Z)-2-Methyl-5-{2-methyl-3-methylidenebicyclo[2.2.1]heptan-2-yl}pent-2-en-1-yl 2-phenylacetate
SMILES: O(C/C(=C\CCC1(C2CC(C1=C)CC2)C)/C)C(=O)CC3=CC=CC=C3
Compound: 2-Methyl-4,5-dihydro-1,3-thiazole
SMILES: S1CCN=C1C
Compound: 2-octenoylglycine
SMILES: O=C(\C=C\CCCCC)C(N)C(O)=O
Compound: SCHEMBL3022240
SMILES: S(OC=1C=C(C=CC1)C=O)(O)(=O)=O
Compound: PI(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:5(5Z,8Z,11Z,14Z,17Z))
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\C/C=C\CC)COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)(O)=O
Compound: (2S)-2-{[11-(3,4-dimethyl-5-pentylfuran-2-yl)undecanoyl]oxy}-3-hydroxypropyl 13-(3-methyl-5-pentylfuran-2-yl)tridecanoate
SMILES: O1C(CCCCCCCCCCC(O[C@H](COC(=O)CCCCCCCCCCCCC=2OC(CCCCC)=CC2C)CO)=O)=C(C(=C1CCCCC)C)C
Compound: Phellodensin E
SMILES: O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC2=C(C=3O[C@@H](CC(=O)C3C(O)=C2)C4=CC=C(O)C=C4)C/C=C(/CO)\C)CO
Compound: 3-Methyltetradecane
SMILES: C(C(CC)C)CCCCCCCCCC
Compound: PKHdiA-PG
SMILES: P(OC[C@H](OC(=O)CCC(=O)/C=C/C(O)=O)COC(=O)CCCCCCCCCCCCCCC)(OC[C@@H](O)CO)(O)=O
Compound: (-)-12-hydroxy-9,10-dihydrojasmonic acid
SMILES: OCCCCC[C@@H]1[C@H](CCC1=O)CC(O)=O
Compound: 5-Methyl-4-sulfanyl-2,3-dihydrothiophen-3-one
SMILES: S1CC(=O)C(S)=C1C
Compound: 3,4,5-trihydroxy-6-[2-(1-hydroxy-2-oxo-2-phenylethyl)phenoxy]oxane-2-carboxylic acid
SMILES: O1C(OC=2C(C(O)C(=O)C3=CC=CC=C3)=CC=CC2)C(O)C(O)C(O)C1C(O)=O
Compound: {4-[3-(3,5-dihydroxyphenyl)-4-{5-[(E)-2-[3-(3,5-dihydroxyphenyl)-6-hydroxy-2-phenyl-2,3-dihydro-1-benzofuran-4-yl]ethenyl]-2-(4-hydroxyphenyl)-1-benzofuran-3-yl}-6-hydroxy-2,3-dihydro-1-benzofuran-2-yl]phenyl}oxidanesulfonic acid
SMILES: S(OC1=CC=C(C2OC=3C(C2C4=CC(O)=CC(O)=C4)=C(C=5C6=C(OC5C7=CC=C(O)C=C7)C=CC(=C6)\C=C\C8=C9C(C(OC9=CC(O)=C8)C%10=CC=CC=C%10)C%11=CC(O)=CC(O)=C%11)C=C(O)C3)C=C1)(O)(=O)=O
Compound: 1,25-Dihydroxy-20S-21-(3-hydroxy-3-methylbutyl)-23-yne-26,27-hexafluorovitamin D3
SMILES: FC(F)(F)C(O)(C#CC[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])CCCC(O)(C)C)C(F)(F)F
Compound: P-Hydroxystyrylamine
SMILES: OC1=CC=C(C=C1)C=CN
Compound: Daidzin 4'-O-glucuronide
SMILES: O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=CC=3OC=C(C4=CC=C(O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C(O)=O)C=C4)C(=O)C3C=C2)CO
Compound: 6-Methylheptadecane
SMILES: C(CCCCCCCCCCC)(CCCCC)C
Compound: 2',4',6',3-Tetrahydroxy-3'-geranyl-6'',6''-dimethylpyrano[2'',3'':4,5]dihydrochalcone
SMILES: O1C(C=CC2=C1C(O)=CC(CCC(=O)C=3C(O)=C(C\C=C(\CCC=C(C)C)/C)C(O)=CC3O)=C2)(C)C
Compound: 6-hydroxy-2,4-hexadienal
SMILES: OC/C=C/C=C/C=O
Compound: Pe-nme(18:2(9Z,12Z)/24:1(15Z))
SMILES: P(OCC(OC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)(OCCNC)(O)=O
Compound: (-)-9,10-dihydrojasmonic acid
SMILES: CCCCC[C@@H]1[C@H](CCC1=O)CC(O)=O
Compound: 6,7,4'-Trihydroxy-3-methoxyflavone
SMILES: O1C=2C(C(=O)C(OC)=C1C3=CC=C(O)C=C3)=CC(O)=C(O)C2
Compound: 3,4-Dichlorophenyl 2-fluorobenzoate
SMILES: ClC=1C=C(OC(=O)C=2C(F)=CC=CC2)C=CC1Cl
Compound: PI(20:5(5Z,8Z,11Z,14Z,17Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))
SMILES: P(OC1C(O)C(O)C(O)[C@@H](O)C1O)(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)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)(O)=O
Compound: (2R,3S,4S,5R,6S)-2-Ethyl-6-{6-[(3-methylbut-2-en-1-yl)amino]-9H-purin-9-yl}oxane-3,4,5-triol
SMILES: O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@H]1N2C3=NC=NC(NCC=C(C)C)=C3N=C2)CC
Compound: Cryptocaryone
SMILES: O1[C@@]2([C@](CC1=O)(\C(\C(=O)C=C2)=C(\O)/C=C/C3=CC=CC=C3)[H])[H]
Compound: 1-(3,4-Dihydro-2H-1,4-thiazin-5-yl)ethan-1-one
SMILES: S1CCNC(=C1)C(=O)C
Compound: 3alpha,12alpha,15alpha-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)(C1)[H])[H])([C@@H](O)C[C@@]2([C@@H](CCC(O)=O)C)[H])[H])C
Compound: Galactobuxin
SMILES: O1C([C@H](O)C(O)C(O)[C@H]1OC2=C(OC)C=C(C=C2)C=3OC=4C(C(=O)C3OC)=C(O)C(OC)=C(OC)C4)CO
Compound: 3,4-Dichloro-5-hydroxy-2H-pyrrol-2-one
SMILES: ClC1=C(Cl)C(=O)NC1=O
Compound: 2alpha-Fluoro-19-nor-22-oxa-1alpha,25-dihydroxyvitamin D3
SMILES: FC1[C@H](O)C/C(=C\C=C/2\[C@]3([C@@]([C@](CC3)([C@@H](OCCC(O)(C)C)C)[H])(CCC2)C)[H])/C[C@H]1O
Compound: Pentatriacontane-6,8-diol
SMILES: OC(CCCCCCCCCCCCCCCCCCCCCCCCCCC)CC(O)CCCCC
Compound: OKODA-PS
SMILES: P(OC[C@H](OC(=O)CCCCCCCC(=O)/C=C/C=O)COC(=O)CCCCCCC/C=C\CCCCCCCC)(OC[C@H](N)C(O)=O)(O)=O
Compound: (2R)-1-[(6Z,9Z,12Z,15Z)-Octadeca-6,9,12,15-tetraenoyloxy]-3-(octadecyloxy)propan-2-yl (15Z)-tetracos-15-enoate
SMILES: O(CCCCCCCCCCCCCCCCCC)C[C@@H](OC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC)COC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC
Compound: Chrysin 7-(4''-acetylglucoside)
SMILES: O1C([C@@H](OC(=O)C)[C@H](O)C(O)[C@@H]1OC=2C=C3OC(=CC(=O)C3=C(O)C2)C4=CC=CC=C4)CO
Compound: (2-{[hydroxy({[(2S,3R)-3-hydroxy-2-[(1-hydroxyhexadecylidene)amino]octadecyl]oxy})phosphoryl]oxy}ethyl)trimethylazanium
SMILES: P(OC[C@H](NC(=O)CCCCCCCCCCCCCCC)[C@H](O)CCCCCCCCCCCCCCC)(OCC[N+](C)(C)C)(O)=O
Compound: (9R,13R,16S)-d10-12-PhytoF[12R,15R]
SMILES: O1[C@](C[C@@H](O)[C@H]1/C=C/[C@H](O)CCCCCCCC(O)=O)([C@@H](O)CC)[H]
Compound: 6-({3-[(1E)-but-1-en-1-yl]-7-hydroxy-1-oxo-1H-isochromen-5-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: O1C(OC=2C3=C(C=C(O)C2)C(OC(=C3)/C=C/CC)=O)C(O)C(O)C(O)C1C(O)=O
Compound: 7-Hydroxy-6,8-di-C-methylflavanone 7-O-arabinoside
SMILES: O1[C@@H](OC2=C(C=3OC(CC(=O)C3C=C2C)C4=CC=CC=C4)C)C(O)[C@@H](O)[C@@H](O)C1
Compound: ({[({[3,4-dihydroxy-5-(2-imino-6-methylidene-2,3,6,9-tetrahydro-1H-purin-9-yl)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)phosphonic acid
SMILES: P(OCC1OC(N2C=3N=C(NC(C3N=C2)=C)N)C(O)C1O)(OP(OP(O)(O)=O)(O)=O)(O)=O
Compound: 3,4,5-trihydroxy-6-({5-hydroxy-4-oxo-2-phenyl-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromen-7-yl}oxy)oxane-2-carboxylic acid
SMILES: O1C(C(O)C(O)C(O)C1CO)C2=C(OC3OC(C(O)C(O)C3O)C(O)=O)C=C4OC(=CC(=O)C4=C2O)C5=CC=CC=C5
Compound: 3,7,7-Trimethylbicyclo[4.1.0]hept-2-ene
SMILES: C1(C2C1C=C(CC2)C)(C)C
Compound: Bichanin A 7-O-glucoside-6''-malonate
SMILES: O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC=2C=C3OC=C(C(=O)C3=C(O)C2)C4=CC=C(OC)C=C4)COC(=O)CC(O)=O
Compound: Erythro-6,8-nonacosanediol
SMILES: OC(CCCCCCCCCCCCCCCCCCCCC)CC(O)CCCCC
Compound: 2-(4-ethyl-3-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol
SMILES: O1C(C(O)CC=2C1=CC(O)=CC2O)C3=CC(O)=C(C=C3)CC
Compound: (2R)-3-(Octadecyloxy)-2-(pentadecanoyloxy)propyl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate
SMILES: O(CCCCCCCCCCCCCCCCCC)C[C@@H](OC(=O)CCCCCCCCCCCCCC)COC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC
Compound: Kaempferol 3-(2'',3''-diacetylrhamnoside)-7-rhamnoside
SMILES: O1C([C@H](O)C(OC(=O)C)[C@H](OC(=O)C)[C@@H]1OC=2C(=O)C=3C(OC2C4=CC=C(O)C=C4)=CC(O[C@@H]5OC([C@H](O)C(O)[C@@H]5O)C)=CC3O)C
Compound: Sorbitan trioleate
SMILES: O1[C@@]([C@H](OC(=O)CCCCCCC/C=C\CCCCCCCC)[C@@H](O)C1)([C@H](OC(=O)CCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCC/C=C\CCCCCCCC)[H]
Compound: Sanggenon G
SMILES: O=C([C@@H]1[C@](CC(=CC1C2=C(O)C3=C(OC(CC3=O)C4=C(O)C=C(O)C=C4)C=C2O)CCC=C(C)C)(C5=C(O)C=C(O)C=C5)[H])C6=C(O)C=C(O)C=C6
Compound: 7-Bromo-6-chloro-3-[3-(3-hydroxypiperidin-2-yl)-2-oxopropyl]-3,4-dihydroquinazolin-4-one
SMILES: BrC=1C=C2N=CN(CC(=O)CC3NCCCC3O)C(=O)C2=CC1Cl
Compound: Euchrenone a15
SMILES: O1C(CC(=O)C2=C1C3=C(OC(C=C3)(C)C)C(=C2O)CC=C(C)C)C4=CC5=C(OC(C=C5)(C)C)C=C4
Compound: 6-{[1-(2-{[3-(3,4-dimethoxyphenyl)-1-hydroxypropylidene]amino}ethyl)-3-methoxy-4-oxocyclohexa-2,5-dien-1-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: O1C(OC2(CCNC(=O)CCC3=CC(OC)=C(OC)C=C3)C=C(OC)C(=O)C=C2)C(O)C(O)C(O)C1C(O)=O
Compound: ent-11-epi-8-A2-IsoP
SMILES: O=C1[C@@H]([C@@H](CCCCC)C=C1)/C=C/[C@H](O)C/C=C\CCCC(O)=O
Compound: (2E)-N-(3-aminopropyl)-3-(4-hydroxyphenyl)prop-2-enimidic acid
SMILES: O=C(NCCCN)/C=C/C1=CC=C(O)C=C1
Compound: Ptilosaponoside B
SMILES: S(O[C@@H]1[C@@H](O)[C@H](O[C@@H]2[C@]3([C@@]([C@@]4([C@]([C@]5([C@](CC4)([C@H](CC5)C=C)C)[H])(CC3)[H])[H])(CC[C@@H]2O)CO)[H])O[C@@H]([C@H]1O)CO)([O-])(=O)=O.[Na+]
Compound: TG(18:3(9Z,12Z,15Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/18:4(6Z,9Z,12Z,15Z))
SMILES: O(C(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)C[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\C/C=C\CC
Compound: (9R,13R,16R)-d10-12-PhytoF[12S,15S]
SMILES: O1[C@@](C[C@@H](O)[C@@H]1/C=C/[C@H](O)CCCCCCCC(O)=O)([C@H](O)CC)[H]
Compound: PI(P-16:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))
SMILES: P(OC1C(O)C(O)C(O)[C@@H](O)C1O)(OC[C@H](OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)CO/C=C\CCCCCCCCCCCCCC)(O)=O
Compound: (2S)-2-(Octadecyloxy)-3-(pentadecanoyloxy)propyl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
SMILES: O(CCCCCCCCCCCCCCCCCC)[C@@H](COC(=O)CCCCCCCCCCCCCC)COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
Compound: [(2R)-3-[(11-methyldodecanoyl)oxy]-2-[(10-methylundecanoyl)oxy]propoxy]phosphonic acid
SMILES: P(OC[C@H](OC(=O)CCCCCCCCC(C)C)COC(=O)CCCCCCCCCC(C)C)(O)(O)=O
Compound: PG(22:0/0:0)
SMILES: P(OC[C@H](O)COC(=O)CCCCCCCCCCCCCCCCCCCCC)(OC[C@@H](O)CO)(O)=O
Compound: Baicalein 7-rhamnoside
SMILES: O1C([C@H](O)[C@H](O)C(O)[C@@H]1OC=2C=C3OC(=CC(=O)C3=C(O)C2O)C4=CC=CC=C4)C
Compound: 17-beta-Estradiol-3,17-beta-sulfate
SMILES: S(O[C@@H]1[C@@]2([C@]([C@]3([C@](CC2)(C4=C(CC3)C=C(OS(O)(=O)=O)C=C4)[H])[H])(CC1)[H])C)(O)(=O)=O
Compound: 2-[(2-Amino-1-hydroxy-3-methylpentylidene)amino]-3-methylpentanoic acid
SMILES: O=C(NC(C(CC)C)C(O)=O)C(N)C(CC)C
Compound: Glypallichalcone
SMILES: O(C1=C(/C=C/C(=O)C2=CC=C(OC)C=C2)C=CC(O)=C1)C
Compound: Pe-nme(15:0/24:0)
SMILES: P(OCC(OC(=O)CCCCCCCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCC)(OCCNC)(O)=O
Compound: [3-(3,4-dihydroxyphenyl)-3-oxo-1-phenylpropoxy]sulfonic acid
SMILES: S(OC(CC(=O)C1=CC(O)=C(O)C=C1)C2=CC=CC=C2)(O)(=O)=O
Compound: Citrostediol
SMILES: OC1C2C3(C(C(C(O)CC3)C)CC=C2C4C(C(CC4)C(CCC(C(C)C)CC)C)(C1)C)C
Compound: Exiguaflavanone D
SMILES: O1C2=C(CC(CC=C(C)C)C(C)=C)C(O)=C(C(O)=C2C(=O)CC1C3=C(O)C=C(OC)C=C3O)CC=C(C)C
Compound: CDP-DG(I-12:0/18:2(9Z,11Z))
SMILES: P(OC[C@H]1O[C@@H](N2C=CC(=NC2=O)N)C(O)[C@H]1O)(OP(OC[C@H](OC(=O)CCCCCCC\C=C/C=C\CCCCCC)COC(=O)CCCCCCCCC(C)C)(O)=O)(O)=O
Compound: PI(20:5(5Z,8Z,11Z,14Z,17Z)/14:1(9Z))
SMILES: P(OC1C(O)C(O)C(O)[C@@H](O)C1O)(OC[C@H](OC(=O)CCCCCCC/C=C\CCCC)COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)(O)=O
Compound: (2R)-2-Hydroxy-3-[(9Z,12Z)-nonadeca-9,12-dienoyloxy]propyl (11Z)-icos-11-enoate
SMILES: O(C(=O)CCCCCCCCC/C=C\CCCCCCCC)C[C@@H](O)COC(=O)CCCCCCC/C=C\C/C=C\CCCCCC
Compound: Miconioside B
SMILES: O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC2=C(C=3O[C@@H](CC(=O)C3C(O)=C2C)C4=CC=C(O)C=C4)C)CO[C@@H]5OCC(O)([C@@H]5O)CO
Compound: TG(22:0/18:1(11Z)/22:5(7Z,10Z,13Z,16Z,19Z))
SMILES: O(C(=O)CCCCCCCCCCCCCCCCCCCCC)C[C@H](OC(=O)CCCCCCCCC/C=C\CCCCCC)COC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
Compound: 5alpha-Cholest-25-ene-3alpha,7alpha,12alpha,26-tetrol
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)C)[H])[H])C
Compound: Stachyoside A
SMILES: OC12C(C(O)(CC1O)C)C(OC=C2)OC3OC(C(O)C(O)C3O)COC4OC(C(O)C(O)C4O)CO
Compound: Disodium inosinate
SMILES: P(OC[C@H]1O[C@@H](N2C=3N=CNC(=O)C3N=C2)[C@H](O)[C@@H]1O)([O-])([O-])=O.[Na+].[Na+]
Compound: PI(20:1(11Z)/0:0)
SMILES: P(OC1C(O)C(O)C(O)[C@@H](O)C1O)(OC[C@H](O)COC(=O)CCCCCCCCC/C=C\CCCCCCCC)(O)=O
Compound: TG(22:0/20:4(8Z,11Z,14Z,17Z)/20:4(5Z,8Z,11Z,14Z))
SMILES: O(C(=O)CCCCCCCCCCCCCCCCCCCCC)C[C@H](OC(=O)CCCCCC/C=C\C/C=C\C/C=C\C/C=C\CC)COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC
Compound: Luteolin 7-arabinofuranosyl-(1->6)-glucoside
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]5O[C@H](C(O)C5O)CO
Compound: PA(20:4(5Z,8Z,11Z,14Z)/22:0)
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCCCCCCCCCCCC)COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)(O)(O)=O
Compound: Infectocaryone
SMILES: O/C(=C\1/[C@H](CC=CC1=O)CC(OC)=O)/C=C/C2=CC=CC=C2
Compound: (2-{[(2R)-3-(hexacosanoyloxy)-2-hydroxypropyl phosphonato]oxy}ethyl)trimethylazanium
SMILES: P(OCC[N+](C)(C)C)(OC[C@H](O)COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)([O-])=O
Compound: Pe-nme(24:0/14:0)
SMILES: P(OCC(OC(=O)CCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCCCC)(OCCNC)(O)=O
Compound: PI(13:0/0:0)
SMILES: P(OC1C(O)C(O)C(O)[C@@H](O)C1O)(OC[C@H](O)COC(=O)CCCCCCCCCCCC)(O)=O
Compound: Dg(22:2(13z,16z)/24:1(15z)/0:0)
SMILES: O(C(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC)[C@H](COC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC)CO
Compound: Scutellarein 6,7-dimethyl ether 4'-glucuronide
SMILES: O1C([C@@H](O)C(O)C(O)[C@@H]1OC2=CC=C(C=C2)C=3OC=4C(C(=O)C3)=C(O)C(OC)=C(OC)C4)C(O)=O
Compound: [(2R)-2-[(13Z)-docos-13-enoyloxy]-3-[(15Z)-tetracos-15-enoyloxy]propoxy]phosphonic acid
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC)(O)(O)=O
Compound: 6-[4-(2-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-3-methoxy-3-oxopropyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: O1C(C(O)C(O)C(O)C1OC2=C(O)C=C(C=C2)CC(OC(=O)/C=C/C3=CC(O)=C(O)C=C3)C(OC)=O)C(O)=O
Compound: 9-Cys-12-nitro-octadecenoic acid
SMILES: S(C(CCCCCCCC(O)=O)C/C=C(/[N+]([O-])=O)\CCCCCC)C[C@H](N)C(O)=O
Compound: (2E)-N-{2-[5,5'-dihydroxy-3'-(2-{[(2E)-1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-ylidene]amino}ethyl)-1H,1'H-[4,4'-biindole]-3-yl]ethyl}-3-(4-hydroxy-3-methoxyphenyl)prop-2-enimidic acid
SMILES: OC1=C(C=2C(CCNC(=O)/C=C/C3=CC(OC)=C(O)C=C3)=CNC2C=C1)C=4C=5C(CCNC(=O)/C=C/C6=CC(OC)=C(O)C=C6)=CNC5C=CC4O
Compound: Fumonisin A1
SMILES: O([C@H]([C@H](OC(=O)C[C@@H](CC(O)=O)C(O)=O)[C@@H](CCCC)C)C[C@H](C[C@H](O)CCCC[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: (2R)-1-(Octadecyloxy)-3-(pentadecanoyloxy)propan-2-yl (11Z)-icos-11-enoate
SMILES: O(CCCCCCCCCCCCCCCCCC)C[C@@H](OC(=O)CCCCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCCCCCCCCC
Compound: 3,4,5-trihydroxy-6-(3-{3,5,7-trihydroxy-4-[3,5,7-trihydroxy-2-(3-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-8-yl]-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,4-dihydro-2H-1-benzopyran-2-yl}phenoxy)oxane-2-carboxylic acid
SMILES: O1C(C(O)C(O)C(O)C1CO)C=2C=3OC(C(O)C(C3C(O)=CC2O)C=4C=5OC(C(O)CC5C(O)=CC4O)C6=CC(O)=CC=C6)C7=CC(OC8OC(C(O)C(O)C8O)C(O)=O)=CC=C7