MonarchInit/C3PO huggingface dataset:
Compound: ethyl 3-(4-methoxyphenyl)oxirane-2-carboxylate
SMILES: O1C(C1C(OCC)=O)C2=CC=C(OC)C=C2
Compound: (+/-)-Anisoxide
SMILES: O1C(C(C2=C1C=CC(=C2)/C=C\C)C)(C)C
Compound: 8Z-Heptadecene
SMILES: C(CCC/C=C\CCCCCCC)CCCC
Compound: PE(24:0/22:5(4Z,7Z,10Z,13Z,16Z))
SMILES: P(OC[C@H](OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCCCC)(OCCN)(O)=O
Compound: Brassilexin
SMILES: S1N=CC=2C=3C(NC12)=CC=CC3
Compound: 4,4'-Thiobis-2-butanone
SMILES: S(CCC(=O)C)CCC(=O)C
Compound: 2-(2-hydroxy-3,4-dimethoxy-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclohexylidene)acetonitrile
SMILES: O(C/1CC(OC)C(OC)C(O)\C1=C\C#N)C2OC(C(O)C(O)C2O)CO
Compound: (+/-)-Rollipyrrole
SMILES: O(C1(NC(=O)C(=C1C=C)C)/C=C/2\NC(=O)C(=C2C)CC)C
Compound: 2Z-Dodecenedioic acid
SMILES: OC(=O)CCCCCCCC/C=C\C(O)=O
Compound: Hydroxylated N-acetyl desmethyl frovatriptan
SMILES: OC=1C=2NC3C(CC(NC(=O)C)CC3)C2C=C(C1)C(=O)N
Compound: Heptanoylcholine
SMILES: O(CC[N+](C)(C)C)C(=O)CCCCCC
Compound: Koenimbine
SMILES: O1C(C=CC=2C=3NC4=C(C3C=C(C12)C)C=C(OC)C=C4)(C)C
Compound: 9Z-Pentatriacontene
SMILES: C(CCCCCCCCCCCCC)CCCCCCCCCCC/C=C\CCCCCCCC
Compound: UDP-N-acetylmuramoyl-L-alanyl-D-glutamic acid
SMILES: C[C@H](NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(C)=O)C(=O)N[C@H](CCC(O)=O)C(O)=O
Compound: Xanthotoxol glucoside
SMILES: O1C(C(O)C(O)C(O)C1OC=2C=3OC=CC3C=C4C2OC(=O)C=C4)CO
Compound: Pollenitin
SMILES: O1C2=C(C(=O)C(O)=C1C3=CC=C(O)C=C3)C(O)=CC(OC)=C2O
Compound: (2Z)-8-hydroxy-2-(phenylmethylidene)octanoic acid
SMILES: OCCCCCC/C(=C/C1=CC=CC=C1)/C(O)=O
Compound: 3,4,5-trihydroxy-6-{[(4E)-5-(4-methoxyphenyl)-3-oxopent-4-en-2-yl]oxy}oxane-2-carboxylic acid
SMILES: O1C(OC(C)C(=O)/C=C/C2=CC=C(OC)C=C2)C(O)C(O)C(O)C1C(O)=O
Compound: desethylzaleplon
SMILES: N12N=CC(=C1N=CC=C2C3=CC(NCC)=CC=C3)C#N
Compound: Dibutyl sulfide
SMILES: S(CCCC)CCCC
Compound: Melleolide B
SMILES: OC12C(C3C(CC(C3O)(C)C)C=C1CO)(CC2OC(=O)C=4C(=CC(OC)=CC4O)C)C
Compound: 9-Decenoylcholine
SMILES: O(CC[N+](C)(C)C)C(=O)CCCCCCCC=C
Compound: 7(14)-Isodaucen-10-one
SMILES: O=C1C2(C(C(CC2)C(C)C)CC(CC1)=C)C
Compound: Momilactone B
SMILES: O1C2(O)[C@]3([C@]4([C@@]([C@]5(C(=CC4OC3=O)C[C@](CC5)(C)C=C)[H])(CC2)C1)[H])C
Compound: benzene-1,2,4-triol
SMILES: Oc1ccc(O)c(O)c1
Compound: S-Propyl thiosulfate
SMILES: S(S(O)(=O)=O)CCC
Compound: {4-[(1E)-3-oxoprop-1-en-1-yl]phenyl}oxidanesulfonic acid
SMILES: S(OC1=CC=C(C=C1)/C=C/C=O)(O)(=O)=O
Compound: 1-heneicosanoyl-glycero-3-phosphate
SMILES: P(OC[C@H](O)COC(=O)CCCCCCCCCCCCCCCCCCCC)(O)(O)=O
Compound: Butyl undecylenate
SMILES: O(C(=O)CCCCCCCCC=C)CCCC
Compound: GDP-4-Dehydro-6-L-deoxygalactose
SMILES: P(OCC1O[C@@H](N2C=3N=C(NC(=O)C3N=C2)N)[C@H](O)[C@@H]1O)(OP(OC4O[C@H](C(=O)[C@@H](O)[C@@H]4O)C)(O)=O)(O)=O
Compound: Protogonyautoxin 3
SMILES: S(OC1C(O)(O)C23N(C1)C(=[N+]([O-])C(C3N=C(N2)N)COC(=O)NS(O)(=O)=O)N)(O)(=O)=O
Compound: 3,5-dihydroxy-4-(sulfooxy)benzoic acid
SMILES: S(OC1=C(O)C=C(C=C1O)C(O)=O)(O)(=O)=O
Compound: 2-(2-Thienylmethylene)-1,6-dioxaspiro[4.4]non-3-ene
SMILES: S1C(\C=C/2\OC3(OCCC3)C=C2)=CC=C1
Compound: ({4-[2-(2,4-dihydroxyphenyl)-3-(3,7-dimethylocta-2,6-dien-1-yl)-5,7-dihydroxy-4-oxo-4H-chromen-6-yl]-2-methylbut-2-en-1-yl}oxy)sulfonic acid
SMILES: S(OC\C(=C\CC1=C(O)C2=C(OC(=C(C/C=C(\CCC=C(C)C)/C)C2=O)C3=C(O)C=C(O)C=C3)C=C1O)\C)(O)(=O)=O
Compound: 3,4,5-trihydroxy-6-[(2-phenylacetyl)oxy]oxane-2-carboxylic acid
SMILES: O1C(C(O)C(O)C(O)C1OC(=O)CC2=CC=CC=C2)C(O)=O
Compound: ent-9-J1-PhytoP
SMILES: O[C@H](CCCCCCCC(O)=O)\C=C\[C@@H]1[C@H](CC)C(=O)C=C1
Compound: 2-Methyl-3 or 5 or 6-(furfurylthio)pyrazine (mixture of isomers)
SMILES: S(CC=1OC=CC1)C2=NC=CN=C2C
Compound: S-Methyl 2-propene-1-sulfinothioate
SMILES: S(SC)(=O)CC=C
Compound: Cyanidin 3-O-(6-O-(E)-feruloyl-beta-D-glucopyranosyl)-2-O-beta-D-xylopyranosyl-beta-D-glucopyranoside)
SMILES: O1C([C@@H](O)[C@H](O)C(O[C@@H]2OC[C@@H](O)[C@H](O)C2O)[C@@H]1OC=3C(=[O+]C=4C(C3)=C(O)C=C(O)C4)C5=CC(O)=C(O)C=C5)CO[C@@H]6OC([C@@H](O)[C@H](O)C6O)COC(=O)/C=C/C7=CC(OC)=C(O)C=C7
Compound: Hydroxyprolyl-Proline
SMILES: OC1CC(NC1)C(=O)N2C(CCC2)C(O)=O
Compound: 2-Methoxystypandrone
SMILES: OC=1C2=C(C=C(C1C(=O)C)C)C(=O)C(OC)=CC2=O
Compound: 2-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-3-hydroxybutanedioic acid
SMILES: O1C(OC(C(O)C(O)=O)C(O)=O)C(O)C(O)C(O)C1C(O)=O
Compound: Iophendylate
SMILES: IC=1C(C(CCCCCCCCC(OCC)=O)C)=CC=CC1
Compound: Malvidin 3-O-(6-O-(4-O-malonyl-alpha-rhamnopyranosyl)-beta-glucopyranoside
SMILES: O1[C@@H]([C@@H](O)C(O)C(O)[C@@H]1OC=2C(=[O+]C=3C(C2)=C(O)C=C(O)C3)C4=CC(OC)=C(O)C(OC)=C4)CO[C@@H]5OC([C@H](OC(=O)CC(O)=O)C(O)[C@@H]5O)C
Compound: Niazimin A
SMILES: O1C(C(OC(=O)C)C(O)C(O)C1OC2=CC=C(C=C2)CNC(OCC)=O)C
Compound: 11-deoxycorticosterone
SMILES: [H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)C(=O)CO
Compound: [6]-Gingerdiol 3,5-diacetate
SMILES: O(C(CC(OC(=O)C)CCC1=CC(OC)=C(O)C=C1)CCCCC)C(=O)C
Compound: S-Furanopetasitin
SMILES: S(\C=C\C(OC1[C@@H]([C@@]2([C@](CC1)(CC=3OC=C(C3[C@H]2OC(=O)/C(/C)=C\C)C)[H])C)C)=O)C
Compound: beta-Elemenone
SMILES: O=C1C[C@@]([C@@H](CC1=C(C)C)C(C)=C)(C)C=C
Compound: 4,11,13,15-Tetrahydroridentin B
SMILES: O1[C@@]2([C@@]3([C@@](CC[C@]2([C@@H](C1=O)C)[H])([C@H](O)C[C@H](O)[C@@H]3C)C)[H])[H]
Compound: 7-Drimene-11,12,14-triol
SMILES: OCC1(C2C(C(C(=CC2)CO)CO)(CCC1)C)C
Compound: Geranyl tiglate
SMILES: O(C\C=C(\CCC=C(C)C)/C)C(=O)/C(/C)=C/C
Compound: delphinidin-3-O-arabinoside
SMILES: [Cl-].O1[C@@H](OC=2C(=[O+]C=3C(C2)=C(O)C=C(O)C3)C4=CC(O)=C(O)C(O)=C4)[C@H](O)[C@@H](O)[C@@H](O)C1
Compound: [12]-Gingerol
SMILES: OC(CCCCCCCCCCC)CC(=O)CCC1=CC(OC)=C(O)C=C1
Compound: 1-O-(1E,3E,5E,7E,9E-eicosapentenyl)-sn-glycerol
SMILES: O(C[C@@H](O)CO)\C=C\C=C\C=C\C=C\C=C\CCCCCCCCCC
Compound: 1-Hydroxypyrene glucuronide
SMILES: O1[C@@H](OC2=C3C=4C=5C(C=C3)=CC=CC5C=CC4C=C2)[C@H](O)[C@@H](O)[C@H](O)[C@H]1C(O)=O
Compound: imidazol-4-ylacetic acid
SMILES: C=1NC=C(CC(O)=O)N1
Compound: Dihydro-4-mercapto-5-methyl-3(2H)-thiophenone
SMILES: S1C(C(S)C(O)=C1)C
Compound: 6-[4-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: O1C(OC2=C(O)C=C(CC(O)CCC(O)=O)C=C2)C(O)C(O)C(O)C1C(O)=O
Compound: Quercetin 3'-isobutyrate
SMILES: O1C(C2=CC(OC(=O)C(C)C)=C(O)C=C2)=C(O)C(=O)C=3C1=CC(O)=CC3O
Compound: beta-D-Glucopyranosyl-11-hydroxyjasmonic acid
SMILES: O1C(C(O)C(O)C(O)C1OC(\C=C\CC2C(CCC2=O)CC(O)=O)C)CO
Compound: punaglandin 3
SMILES: ClC1=C[C@@](O)(/C(=C\[C@H](OC(=O)C)[C@@H](OC(=O)C)CCCC(OC)=O)/C1=O)C/C=C\C/C=C\CC
Compound: 5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one
SMILES: O1C(C1CC(=O)C2(O)C(CC(O)C(O)(C)C)C(=O)C(=C2O)C(=O)CC(C)C)(C)C
Compound: Prostaglandin F1a
SMILES: OC1C(C(C(O)C1)C=CC(O)CCCCC)CCCCCCC(O)=O
Compound: Methyl (9Z)-10'-oxo-6,10'-diapo-6-carotenoate
SMILES: O(C(=O)/C=C/C(=C\C=C\C(=C\C=C\C=C(/C)\C=C\C=O)\C)/C)C
Compound: 15S-HETE-d8
SMILES: O[C@@](CCCCC)(/C(=C/C(=C(\C/C(=C(\C/C(=C(\CCCC(O)=O)/[2H])/[2H])/[2H])/[2H])/[2H])/[2H])/[2H])[2H]
Compound: 1-O-(2R-methoxy-hexadecyl)-sn-glycerol
SMILES: O([C@H](CCCCCCCCCCCCCC)COC[C@@H](O)CO)C
Compound: DG(13M5/13D5/0:0)
SMILES: O1C(CCCCCCCCCCCCC(O[C@H](COC(=O)CCCCCCCCCCCCC=2OC(CCCCC)=CC2C)CO)=O)=C(C(=C1CCCCC)C)C
Compound: 6-[5-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: O1C(OC=2C=C(CC(O)CCC(O)=O)C=CC2O)C(O)C(O)C(O)C1C(O)=O
Compound: 2-(hydroxymethyl)-6-(2,4,6-trihydroxyphenyl)oxane-3,4,5-triol
SMILES: O1C(C(O)C(O)C(O)C1CO)C2=C(O)C=C(O)C=C2O
Compound: 1-Acetoxy-2-hydroxy-16-heptadecen-4-one
SMILES: O=C(CCCCCCCCCCCC=C)CC(O)COC(=O)C
Compound: xi-7-Hydroxyhexadecanedioic acid
SMILES: OC(CCCCCCCCC(O)=O)CCCCCC(O)=O
Compound: beta-Ionyl acetate
SMILES: O(C(\C=C\C=1C(CCCC1C)(C)C)C)C(=O)C
Compound: 1,2,4,8-Tetraacetoxy-7-hydroxy-3-(4-hydroxyphenyl)dibenzofuran
SMILES: O1C2=C(C=3C1=CC(O)=C(OC(=O)C)C3)C(OC(=O)C)=C(OC(=O)C)C(=C2OC(=O)C)C4=CC=C(O)C=C4
Compound: PKOOA-PA
SMILES: P(OC[C@H](OC(=O)CCCC(=O)/C=C/C=O)COC(=O)CCCCCCCCCCCCCCC)(O)(O)=O
Compound: 5-Cholestene-3beta,7alpha,12alpha,25,26-pentol
SMILES: O[C@@H]1[C@]2([C@]([C@]3([C@@]([C@@]4(C(=C[C@H]3O)C[C@@H](O)CC4)C)(C1)[H])[H])(CC[C@@]2([C@@H](CCCC(O)(CO)C)C)[H])[H])C
Compound: O-Methylsomniferine
SMILES: O1[C@@]2([C@]34[C@](O)([C@](N(CC3)C)(CC5=C4C1=C(OC)C=C5)[H])C=C([C@H]6N([C@]7(C=8[C@]9(C6)[C@@](OC=%10C9=C(C7)C=CC%10OC)(C(OC)=CC8)[H])[H])C)C2=O)[H]
Compound: hygromycin B
SMILES: CN[C@H]1C[C@@H](N)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@@H]3O[C@@]4(O[C@H](C(N)CO)[C@H](O)[C@H](O)[C@H]4O)O[C@H]23)[C@@H]1O
Compound: (Z)-8-Decene-4,6-diyn-1-yl 3-methylbutanoate
SMILES: O(C(=O)CC(C)C)CCCC#CC#C/C=C\C
Compound: Antibiotic X 14889D
SMILES: O1C2(OC(C1(CC2C)CC)C)C3(OC(C(C3)C)C(CC)C(=O)C(C(O)C(C4OC(O)(C(CC4C)C)CC)C)C)C
Compound: Apiosylglucosyl 4-hydroxybenzoate
SMILES: O1C(C(O)C(O)C(O)C1OC(=O)C2=CC=C(O)C=C2)COC3OCC(O)(C3O)CO
Compound: Aureol
SMILES: O1C2=C(C3=C1C=C(O)C=C3)C(OC=4C2=C(O)C=C(O)C4)=O
Compound: Dictyoquinazol A
SMILES: O(C1=CC(=C(N2C(=O)C3=C(N=C2)C=CC(OC)=C3)C=C1)CO)C
Compound: 2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[1-(4,5-dihydroxy-2,3-dimethoxyphenyl)-3-oxopropyl]sulfanyl}ethyl}-C-hydroxycarbonimidoyl)butanoic acid
SMILES: S(C(C=1C(OC)=C(OC)C(O)=C(O)C1)CC=O)CC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O
Compound: N-desmethylalmotriptan
SMILES: S(=O)(=O)(N1CCCC1)CC2=CC=3C(CCNC)=CNC3C=C2
Compound: 4-Hydroxyatomoxetine
SMILES: O([C@H](CCNC)C1=CC=CC=C1)C2=C(C=C(O)C=C2)C
Compound: 3,6-Ditigloyloxytropan-7-ol
SMILES: O(C1C2N(C(C1O)CC(OC(=O)/C(/C)=C/C)C2)C)C(=O)/C(/C)=C/C
Compound: 5beta-Cholane-3alpha,7alpha,23,24-tetrol
SMILES: O[C@H]1[C@]2([C@]3([C@@]([C@](CC3)([C@@H](CC(O)CO)C)[H])(CC[C@@]2([C@@]4([C@](C1)(C[C@H](O)CC4)[H])C)[H])C)[H])[H]
Compound: L-alanine
SMILES: C[C@H](N)C(O)=O
Compound: PA(12:0/15:1(9Z))
SMILES: P(OC[C@H](OC(=O)CCCCCCC/C=C\CCCCC)COC(=O)CCCCCCCCCCC)(O)(O)=O
Compound: O-Methylpongamol
SMILES: O1C2=C(C(OC)=C(C=C2)C(=O)/C=C(\OC)/C3=CC=CC=C3)C=C1
Compound: Dibutyl disulfide
SMILES: S(SCCCC)CCCC
Compound: Eruberin C
SMILES: O1[C@@H](OC2=C3[C@@H](OC)C[C@@H](OC3=C(C(O[C@@H]4OC([C@@H](O)[C@H](O)C4O)CO)=C2C)C)C5=CC=C(OC)C=C5)C(O)[C@@H](O)[C@H](O)C1CO
Compound: Cinereain
SMILES: O=C1N/C(/C=2N(C1C(C)C)C(=O)C3=C(OC=CC=C3)N2)=C/C(C)C
Compound: 8-hydroxy-5-methyl-5-(4-methylpent-3-en-1-yl)-3,6-dioxatricyclo[5.4.0.0?,?]undeca-1(11),7,9-triene-11-carboxylic acid
SMILES: O1C2C1C=3C(OC2(CCC=C(C)C)C)=C(O)C=CC3C(O)=O
Compound: 2,3-Dihydro-5,5',7,7'-tetrahydroxy-2-(4-hydroxyphenyl)[3,8'-bi-4H-1-benzopyran]-4,4'-dione
SMILES: O1C(C(C=2C=3OC=CC(=O)C3C(O)=CC2O)C(=O)C=4C1=CC(O)=CC4O)C5=CC=C(O)C=C5
Compound: Momordicoside I
SMILES: O1[C@@]23[C@]([C@]4([C@]([C@]5([C@@]([C@](CC5)([C@@H](C/C=C/C(O)(C)C)C)[H])(CC4)C)C)(C=C2)[H])C1)(CC[C@H](O[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O)CO)C3(C)C)[H]
Compound: PG(15:0/22:6(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)CCCCCCCCCCCCCC)(OC[C@@H](O)CO)(O)=O
Compound: Artelastochromene
SMILES: O1C(C=CC=2C1=C(C=3OC4=C(C(OC5=C4C=CC(O)=C5)C=C(C)C)C(=O)C3C2O)CC=C(C)C)(C)C
Compound: leukotriene C4
SMILES: CCCCC\C=C/C\C=C/C=C/C=C/[C@@H](SC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O)[C@@H](O)CCCC(O)=O
Compound: Proanthocyanidin A1
SMILES: O1[C@@]2(OC=3C([C@@]([C@H]2O)(C4=C1C=C(O)C5=C4O[C@@H]([C@@H](O)C5)C6=CC(O)=C(O)C=C6)[H])=C(O)C=C(O)C3)C7=CC(O)=C(O)C=C7
Compound: 3,4,5-trihydroxy-6-(4-hydroxy-1H-indole-3-carbonyloxy)oxane-2-carboxylic acid
SMILES: O1C(C(O)C(O)C(O)C1OC(=O)C=2C3=C(NC2)C=CC=C3O)C(O)=O
Compound: Pisumoside A
SMILES: OC12CC3(C(C4(C(C(O)C3O)C(CCC4)(C)C(OC5OC(C(O)C(O)C5OC6OC(C(O)C(O)C6O)CO)CO)=O)C)CC1)CC2COC7OC(C(O)C(O)C7O)CO
Compound: 6-({5,7-dihydroxy-2-[4-hydroxy-3-(sulfooxy)phenyl]-4-oxo-4H-chromen-3-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: S(OC=1C=C(C=2OC=3C(C(=O)C2OC4OC(C(O)C(O)C4O)C(O)=O)=C(O)C=C(O)C3)C=CC1O)(O)(=O)=O
Compound: Dehydroisochalciporone
SMILES: O=C(CC)/C=C\C=C\C=C/C1=NC(C=CC=C1)C
Compound: Goshonoside F2
SMILES: OC1C(C2C(C(C(CC2)=C)CC/C(/C)=C/CO)(CC1)C)(COC3OC(C(O)C(O)C3O)CO)C
Compound: PG(O-18:0/22:1(11Z))
SMILES: P(OC[C@H](OC(=O)CCCCCCCCC/C=C\CCCCCCCCCC)COCCCCCCCCCCCCCCCCCC)(OC[C@@H](O)CO)(O)=O
Compound: 4-[(2,4-Dihydroxyphenyl)azo]benzenesulfonic acid
SMILES: S(O)(=O)(=O)C1=CC=C(/N=N/C2=C(O)C=C(O)C=C2)C=C1
Compound: 2-O-Caffeoylhydroxycitric acid
SMILES: OC(C(OC(=O)/C=C/C1=CC(O)=C(O)C=C1)C(O)=O)(CC(O)=O)C(O)=O
Compound: Gomphrenin II
SMILES: O1C(C(O)C(O)C(O)C1OC=2C=C3/[N+](/C(CC3=CC2O)C([O-])=O)=C/C=C/4\CC(NC(=C4)C(O)=O)C(O)=O)COC(=O)/C=C/C5=CC=C(O)C=C5
Compound: Chondrillasterol 3-[glucosyl-(1->2)-glucosyl-(1->2)-glucoside]
SMILES: O(C1CC2C(C3C(C4C(C(CC4)C(C)/C=C/C(C(C)C)CC)(CC3)C)=CC2)(CC1)C)C5OC(C(O)C(O)C5OC6OC(C(O)C(O)C6OC7OC(C(O)C(O)C7O)CO)CO)CO
Compound: 5'-O-Desmethyl omeprazole
SMILES: S(=O)(CC1=NC=C(C(OC)=C1C)C)C=2NC3=C(N2)C=CC(O)=C3
Compound: Rheidin C
SMILES: O=C1C2=C(C(C3C4=C(C(=O)C5=C3C=CC=C5O)C(O)=CC(=C4)C(O)=O)C6=C1C(O)=CC(OC)=C6)C=C(C=C2O)C
Compound: 8-Hydroxyhesperetin 7-[6-acetylglucosyl-(1->2)-glucoside]
SMILES: O(C1C(O)C(O)C(OC1OC2=C(O)C=3OC(=CC(=O)C3C(O)=C2)C4=CC(O)=C(OC)C=C4)CO)C5OC(C(O)C(O)C5O)COC(=O)C
Compound: (3S,7E,9S)-9-Hydroxy-4,7-megastigmadien-3-one 9-glucoside
SMILES: O1C(C(O)C(O)C(O)C1OC(\C=C\C2C(CC(=O)C=C2C)(C)C)C)CO
Compound: 1-(13Z,16Z-docosadienoyl)-glycero-3-phosphate
SMILES: P(OC[C@H](O)COC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC)(O)(O)=O
Compound: PA(O-16:0/15:1(9Z))
SMILES: P(OC[C@H](OC(=O)CCCCCCC/C=C\CCCCC)COCCCCCCCCCCCCCCCC)(O)(O)=O
Compound: Hirsutidin 3-glucoside
SMILES: O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC=2C(=[O+]C=3C(C2)=C(O)C=C(OC)C3)C4=CC(OC)=C(O)C(OC)=C4)CO
Compound: MG(0:0/14:1(9Z)/0:0)
SMILES: O(C(=O)CCCCCCC/C=C\CCCC)C(CO)CO
Compound: Stoloniferone F
SMILES: O[C@H]1[C@]2([C@]([C@]3([C@@]([C@](CC3)([C@@H](CC[C@@H](C(C)C)C)C)[H])(C1)C)[H])(C[C@@H](O)[C@]4(O)[C@@]2(C(=O)[C@H](O)C=C4)C)[H])[H]
Compound: geranial
SMILES: CC(C)=CCC\C(C)=C\C=O
Compound: 2-mercapto-octadecanoic acid
SMILES: SCCCCCCCCCCCCCCCCCC(O)=O
Compound: 2-glyceryl-6-keto-PGF1alpha
SMILES: O[C@@H]1[C@@H]([C@H]([C@H](O)C1)/C=C/[C@@H](O)CCCCC)CC(=O)CCCCC(OC(CO)CO)=O
Compound: 25-Acetylvulgaroside
SMILES: OC1(C(C2(C(C3(C(C(CCC3)(C)C)CC2)C)CC1)C)CC(O)C=4C(OC(=O)C4)OC(=O)C)CO
Compound: Fumonisin C2
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)CN)C)C(=O)C[C@@H](CC(O)=O)C(O)=O
Compound: Heteroartonin A
SMILES: O1C(=C(CC=C(C)C)C(=O)C=2C1=CC(O)=CC2O)C=3C(O)=C(CC=C(C)C)C(OC)=C(O)C3
Compound: DG(8:0/0:0/10:0)
SMILES: O(C(=O)CCCCCCCCC)C[C@H](O)COC(=O)CCCCCCC
Compound: 1,2,4-Nonadecanetriol
SMILES: OC(CCCCCCCCCCCCCCC)CC(O)CO
Compound: 4'-O-Methylglabridin
SMILES: O1CC(CC2=C1C3=C(OC(C=C3)(C)C)C=C2)C4=C(O)C=C(OC)C=C4
Compound: 1alpha,25-dihydroxy-2beta-(6-hydroxyhexyl)vitamin D3 / 1alpha,25-dihydroxy-2beta-(6-hydroxyhexyl)cholecalciferol
SMILES: OC(CCC[C@H]([C@@]1([C@@]2([C@@](CC1)(/C(/CCC2)=C/C=C\3/C[C@@H](O)[C@H]([C@H](O)C3=C)CCCCCCO)[H])C)[H])C)(C)C
Compound: 3,4,5-trihydroxy-2-[hydroxy(3,4,5-trihydroxyoxan-2-yl)methyl]-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexa-2,5-dien-1-one
SMILES: O1C(C2(O)C(O)=C(C(O)C3OCC(O)C(O)C3O)C(O)=CC2=O)C(O)C(O)C(O)C1CO
Compound: O-(3-O-D-galactosyl-N-acetyl-beta-D-galactosaminyl)-L-serine
SMILES: CC(=O)N[C@H]1[C@H](OC[C@H](N)C(O)=O)O[C@H](CO)[C@H](O)[C@@H]1OC1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
Compound: 5,13-bis(3,4-dihydroxyphenyl)-18-[3,5,7-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-yl]-4,12,14-trioxapentacyclo[11.7.1.0?,??.0?,?.0??,??]henicosa-2(11),3(8),9,15(20),16,18-hexaene-6,9,17,19,21-pentol
SMILES: O1C2(OC3=C(C(C2O)C4=C1C=C(O)C5=C4OC(C(O)C5)C6=CC(O)=C(O)C=C6)C(O)=C(C7C(O)C(OC=8C7=C(O)C=C(O)C8)C9=CC(OC)=C(O)C=C9)C(O)=C3)C%10=CC(O)=C(O)C=C%10
Compound: 2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-3-(8-hydroxy-3,7-dimethylocta-2,6-dien-1-yl)-6-(3-methylbut-2-en-1-yl)-3,4-dihydro-2H-1-benzopyran-4-one
SMILES: O1C(C(C/C=C(/CC/C=C(/CO)\C)\C)C(=O)C2=C1C=C(O)C(=C2O)CC=C(C)C)C3=C(O)C=C(O)C=C3
Compound: Yucalexin P15
SMILES: O[C@H]1C([C@@]2([C@@](CC1=O)(C=3C(=CC2)[C@H](O)[C@@](C(=O)C3)(C)C=C)C)[H])(C)C
Compound: Pumilaisoflavone B
SMILES: O1C(CC2=C1C=C3OC=C(C(=O)C3=C2O)C4=CC(OC)=C(OC(C)(C)C=C)C(OC)=C4)C(C)=C
Compound: PS(14:1(9Z)/14:0)
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCCCC)COC(=O)CCCCCCC/C=C\CCCC)(OC[C@H](N)C(O)=O)(O)=O
Compound: [1-(7-methoxy-2-oxo-2H-chromen-6-yl)-3-oxobutoxy]sulfonic acid
SMILES: S(OC(C1=C(OC)C=C2OC(=O)C=CC2=C1)CC(=O)C)(O)(=O)=O
Compound: soladulcidine
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])(C2)[H])C)([C@@H]([C@]16NC[C@@H](CC6)C)C)[H])[H]
Compound: 6-[4-(2-{[2-(3,4-dimethoxyphenyl)ethyl]-C-hydroxycarbonimidoyl}eth-1-en-1-yl)-2-methoxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: O1C(C(O)C(O)C(O)C1OC2=C(OC)C=C(C=C2)/C=C/C(=O)NCCC3=CC(OC)=C(OC)C=C3)C(O)=O
Compound: Amorphigenol O-vicianoside
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[C@@H]7OC[C@H](O)C(O)C7O
Compound: 5,7-Dihydroxy-3,6,8,4'-tetramethoxyflavone 7-glucosyl-(1->3)-galactoside
SMILES: O([C@H]1[C@@H](O)C(O[C@@H](OC=2C(OC)=C3OC(=C(OC)C(=O)C3=C(O)C2OC)C4=CC=C(OC)C=C4)C1O)CO)[C@@H]5OC([C@@H](O)[C@H](O)C5O)CO
Compound: (R,R)-butane-2,3-diol
SMILES: C[C@@H](O)[C@@H](C)O
Compound: [4-(2-phenylcyclobutyl)phenyl]oxidanesulfonic acid
SMILES: S(OC1=CC=C(C2C(CC2)C3=CC=CC=C3)C=C1)(O)(=O)=O
Compound: Heteroflavanone B
SMILES: O1C(CC(=O)C2=C1C(CC=C(C)C)=C(OC)C=C2O)C3=C(OC)C=C(OC)C=C3OC
Compound: N-(9,12-octadecadienoyl)-glutamine
SMILES: O=C(N[C@@H](CCC(=O)N)C(O)=O)CCCCCCC/C=C\C/C=C\CCCCC
Compound: PGP(a-13:0/i-12:0)
SMILES: P(OC[C@H](OC(=O)CCCCCCCCC(C)C)COC(=O)CCCCCCCCC(CC)C)(OC[C@@H](O)COP(O)(O)=O)(O)=O
Compound: Litcubine
SMILES: O(C=1C=C2CC3[N+](CCC=4C3=CC(O)=C(OC)C4)(C2=CC1O)C)C
Compound: {11-hydroxy-16,18-dioxo-6,8,19-trioxapentacyclo[10.7.0.0?,?.0?,?.0??,??]nonadeca-1(12),2(9),4,10,13(17)-pentaen-14-yl}oxidanesulfonic acid
SMILES: S(OC1C=2C3=C(OC(=O)C2C(=O)C1)C=4C5C(OC4C=C3O)OC=C5)(O)(=O)=O
Compound: 2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[2-(3,5-dihydroxyphenyl)-2-hydroxy-1-(3-hydroxy-4-methoxyphenyl)ethyl]sulfanyl}ethyl}-C-hydroxycarbonimidoyl)butanoic acid
SMILES: S(C(C(O)C1=CC(O)=CC(O)=C1)C2=CC(O)=C(OC)C=C2)CC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O
Compound: Naphthoherniarin
SMILES: O(C1=C(C2=C3C(=CC(=C2)C)C(=O)C=C(OC)C3=O)C=C4C(OC(=O)C=C4)=C1)C
Compound: 5,8-Epoxy-5,8-dihydro-3-hydroxy-8'-apo-b,y-carotenal
SMILES: O1C2(C(C(CC(O)C2)(C)C)=CC1\C(\C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(/C)\C=O)C
Compound: PE(16:0/20:2(11Z,14Z))
SMILES: P(OC[C@H](OC(=O)CCCCCCCCC/C=C\C/C=C\CCCCC)COC(=O)CCCCCCCCCCCCCCC)(OCCN)(O)=O
Compound: {[5-(4-methoxyphenyl)-3-oxopentyl]oxy}sulfonic acid
SMILES: S(OCCC(=O)CCC1=CC=C(OC)C=C1)(O)(=O)=O
Compound: Aurasperone E
SMILES: O1C(O)(CC(=O)C2=C1C=C3C(C(OC)=C(C=4C5=C(C(O)=C6C4OC(=CC6=O)C)C(OC)=CC(OC)=C5)C(OC)=C3)=C2O)C
Compound: 4',5,6-Trimethylscutellarein 7-glucoside
SMILES: O1C(C(O)C(O)C(O)C1OC2=C(OC)C(OC)=C3C(OC(=CC3=O)C4=CC=C(OC)C=C4)=C2)CO
Compound: Deacetyldiltiazem
SMILES: S1[C@H]([C@@H](O)C(=O)N(CCN(C)C)C=2C1=CC=CC2)C3=CC=C(OC)C=C3
Compound: Blumenol C O-[apiosyl-(1->6)-glucoside]
SMILES: O1C(C(O)C(O)C(O)C1OC(CCC2C(CC(=O)C=C2C)(C)C)C)COC3OCC(O)(C3O)CO
Compound: (23Z)-25-hydroxy-16,17,23,24-tetradehydrovitamin D3 / (23Z)-25-hydroxy-16,17,23,24-tetradehydrocholecalciferol
SMILES: O[C@@H]1C\C(=C\C=C/2\[C@]3([C@](CCC2)(C(=CC3)[C@@H](C/C=C\C(O)(C)C)C)C)[H])\C(CC1)=C
Compound: Cryptomeridiol 11-rhamnoside
SMILES: O[C@]1([C@]2([C@@](CC[C@](C2)(C(O[C@@H]3O[C@H]([C@H](O)[C@@H](O)[C@H]3O)C)(C)C)[H])(CCC1)C)[H])C
Compound: Alliospiroside D
SMILES: O1C2C(C3(C(C4C(CC3)C5(C(=CC4)CC(O)CC5OC6OC(C(O)C(O)C6OC7OC(C(O)C(O)C7O)C)CO)C)C2)C)C(C18OCC(C(O)C8)C)C
Compound: 5-((4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaen-1-yl)resorcinol
SMILES: OC1=CC(CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=CC(O)=C1
Compound: (-)-Epigallocatechin 3-(3-methyl-gallate)
SMILES: O1[C@@H]([C@H](OC(=O)C=2C=C(OC)C(O)=C(O)C2)CC=3C1=CC(O)=CC3O)C4=CC(O)=C(O)C(O)=C4
Compound: N-acetylimidazole
SMILES: CC(=O)n1ccnc1
Compound: Harderoporphyrin
SMILES: OC(=O)CCC=1C=2NC(C1C)=CC3=NC(C(=C3CCC(O)=O)C)=CC=4NC(=C(C4C=C)C)C=C5N=C(C(=C5C)CCC(O)=O)C2
Compound: Kuwanon A
SMILES: O1C(C=CC=2C1=C(C=3OC=4C(C(=O)C3CC=C(C)C)=C(O)C=C(O)C4)C=CC2O)(C)C
Compound: Gravacridonediol methyl ether
SMILES: O1C(C(O)(COC)C)CC2=C1C=C(O)C3=C2N(C=4C(C3=O)=CC=CC4)C
Compound: Fumonisin C1
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)CN)C)C(=O)C[C@@H](CC(O)=O)C(O)=O
Compound: Corchorusoside A
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)([C@H](O)C[C@@]1([C@H](CC2)C=7COC(=O)C7)C)[H])[H]
Compound: Stearoyllactic acid
SMILES: O(C(=O)CCCCCCCCCCCCCCCCC)C(C)C(O)=O
Compound: DG(21:0/21:0/0:0)
SMILES: O(C(=O)CCCCCCCCCCCCCCCCCCCC)[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCC)CO
Compound: 3,4-Dicaffeoyl-1,5-quinolactone
SMILES: O1[C@@]2(C[C@@](O)(C[C@@H](OC(=O)/C=C/C3=CC(O)=C(O)C=C3)[C@H]2OC(=O)/C=C/C4=CC(O)=C(O)C=C4)C1=O)[H]
Compound: 4-Hydroxy-2,6,6-trimethyl-3-oxo-1,4-cyclohexadiene-1-carboxaldehyde
SMILES: OC1=CC(C(=C(C1=O)C)C=O)(C)C
Compound: Kuwanon B
SMILES: O1C(C=CC2=C1C=CC(C=3OC=4C(C(=O)C3CC=C(C)C)=C(O)C=C(O)C4)=C2O)(C)C
Compound: 5beta-androstane-3,17-dione
SMILES: [H][C@]12CC[C@@]3([H])[C@]4([H])CCC(=O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CCC(=O)C2
Compound: PS(P-18:0/17:2(9Z,12Z))
SMILES: P(OC[C@H](OC(=O)CCCCCCC/C=C\C/C=C\CCCC)CO/C=C\CCCCCCCCCCCCCCCC)(OC[C@H](N)C(O)=O)(O)=O
Compound: 5-Carboxypyranopelargonidin 3-O-beta-glucopyranoside
SMILES: O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC=2C3=C4C(OC2C5=CC=C(O)C=C5)=CC(=[OH+])C=C4OC(=C3)C(O)=O)CO
Compound: Culinariside
SMILES: O1C(OCC(NC(=O)C(O)CCCCCCCCCCCCCCCCCC)C(O)C(O)CCCCCC/C=C/CCCCCCC)C(O)C(O)C(O)C1CO
Compound: 6-[(6-{[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: O(C1(OC(C(O)C1O)CO)CO)C2OC(C(OC3OC(C(O)C(O)C3O)C(O)=O)C(O)C2O)CO
Compound: N-Desmethyl-o-O-sulfate rosiglitazone
SMILES: S1C(CC2=CC=C(OCCNC=3N=CC=CC3OS(O)(=O)=O)C=C2)C(=O)NC1=O
Compound: o-O-sulfate rosiglitazone
SMILES: S1C(CC2=CC=C(OCCN(C=3N=CC=CC3OS(O)(=O)=O)C)C=C2)C(=O)NC1=O
Compound: Chrysoeriol 7-(3''-Z-p-coumaroylglucoside)
SMILES: O1C([C@@H](O)[C@H](OC(=O)/C=C\C2=CC=C(O)C=C2)C(O)[C@@H]1OC=3C=C4OC(=CC(=O)C4=C(O)C3)C5=CC(OC)=C(O)C=C5)CO
Compound: 26:2(5Z,9Z)(25Me)
SMILES: OC(=O)CCC/C=C\CC/C=C\CCCCCCCCCCCCCCC(C)C
Compound: Heptacarboxylporphyrin III
SMILES: OC(=O)CC=1C(=C2NC1C=C3N=C(C(=C3CCC(O)=O)CC(O)=O)C=C4N=C(C=C5NC(C(=C5CCC(O)=O)CCC(O)=O)=C2)C(=C4CCC(O)=O)C)CCC(O)=O
Compound: punaglandin 4
SMILES: ClC1=C[C@@](O)(/C(=C\[C@H](OC(=O)C)[C@@H](OC(=O)C)CCCC(OC)=O)/C1=O)C/C=C\CCCCC
Compound: 1-(4-hydroxy-2-methylpyrimidin-5-ylmethyl)-3-(2-hydroxyethyl)-2-methylpyridinium bromide
SMILES: [Br-].Cc1ncc(C[n+]2cccc(CCO)c2C)c(O)n1
Compound: 1-(11Z-docosenoyl)-glycero-3-phosphate
SMILES: P(OC[C@H](O)COC(=O)CCCCCCCCC/C=C\CCCCCCCCCC)(O)(O)=O
Compound: Lansioside B
SMILES: O(C1C(C2C(C(C(CC2)=C)CCC3C(C(CC=C3C)C(C)=C)(CCC(O)=O)C)(CC1)C)(C)C)C4OC(C(O)C(O)C4O)CO
Compound: PC(P-20:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))
SMILES: P(OCC[N+](C)(C)C)(OC[C@H](OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)CO/C=C\CCCCCCCCCCCCCCCCCC)([O-])=O
Compound: 6-({2-[(4-amino-4-carboxy-1-hydroxybutylidene)amino]-2-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl}sulfanyl)-4,7,11-trihydroxy-3-(4-hydroxy-3,5-dimethoxyphenyl)-7-(4-hydroxyphenyl)-2?,8-dioxatricyclo[7.3.1.0?,??]trideca-1(13),2,4,9,11-pentaen-2-ylium
SMILES: S(C1C(OC=2C=3C1=C(O)C(=[O+]C3C=C(O)C2)C4=CC(OC)=C(O)C(OC)=C4)(O)C5=CC=C(O)C=C5)CC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O
Compound: Sphingofungin E
SMILES: O[C@H]([C@@](N)(CO)C(O)=O)[C@H](O)[C@@H](O)/C=C/CCCCCCC(=O)CCCCCC
Compound: PS(19:0/22:2(13Z,16Z))
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC)COC(=O)CCCCCCCCCCCCCCCCCC)(OC[C@H](N)C(O)=O)(O)=O
Compound: Menthone 1,2-glyceryl ketal
SMILES: O1C2(OCC1CO)C(CCC(C2)C)C(C)C
Compound: Lucidenic acid G
SMILES: O[C@@H]1[C@@]2([C@@]([C@](C1)([C@@H](CCC(O)=O)C)[H])(CC(=O)C3=C2[C@@H](O)C[C@@]4([C@@]3(CCC(=O)[C@@]4(CO)C)C)[H])C)C
Compound: 3,4,5-trihydroxy-6-[(6-hydroxy-5-methoxy-4-oxo-2-phenyl-4H-chromen-7-yl)oxy]oxane-2-carboxylic acid
SMILES: O1C(OC2=C(O)C(OC)=C3C(OC(=CC3=O)C4=CC=CC=C4)=C2)C(O)C(O)C(O)C1C(O)=O
Compound: Cycloartobiloxanthone
SMILES: O1C(C2C=3C1=C(O)C=C(O)C3C=4OC5=C(C(=O)C4C2)C(O)=CC=6OC(C=CC56)(C)C)(C)C
Compound: 1-piperideine-6-carboxylate
SMILES: [O-]C(=O)C1CCCC=N1
Compound: Diphenhydramine N-glucuronide
SMILES: O1[C@@H]([N+](CCOC(C2=CC=CC=C2)C3=CC=CC=C3)(C)C)[C@H](O)[C@@H](O)[C@H](O)[C@H]1C([O-])=O
Compound: Quercetin 3-(2-caffeoylsophoroside) 7-glucoside
SMILES: O(C1C(O)C(O)C(OC1OC2=C(OC=3C(C2=O)=C(O)C=C(OC4OC(C(O)C(O)C4O)CO)C3)C5=CC(O)=C(O)C=C5)CO)C6OC(C(O)C(O)C6OC(=O)/C=C/C7=CC(O)=C(O)C=C7)CO
Compound: Garciduol A
SMILES: O1C=2C(=C(O)C(C=3C(O)=C(C(O)=CC3OC)C(=O)C4=CC=CC=C4)=CC2O)C(=O)C5=C1C(O)=CC=C5
Compound: 3,3-dichloro-propionic acid
SMILES: ClC(Cl)CC(O)=O
Compound: PE(22:2(13Z,16Z)/20:1(11Z))
SMILES: P(OC[C@H](OC(=O)CCCCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC)(OCCN)(O)=O
Compound: Artonin J
SMILES: O1C(C2C=3C1=C(O)C(=C(O)C3C=4OC=5C(C(=O)C4C2)=C(O)C=C(O)C5)CC=C(C)C)(C)C
Compound: Norendoxifen
SMILES: O(C1=CC=C(\C(=C(\CC)/C2=CC=CC=C2)\C3=CC=C(O)C=C3)C=C1)CCN
Compound: Clomipramine N-oxide
SMILES: ClC1=CC=2N(CCC[N+]([O-])(C)C)C=3C(CCC2C=C1)=CC=CC3
Compound: (3'-sulfo)Galbeta-Cer(d18:1/18:0(2OH))
SMILES: S(OC1[C@@H](O)[C@H](O[C@@H](OC[C@H](NC(=O)C(O)CCCCCCCCCCCCCCCC)[C@H](O)/C=C/CCCCCCCCCCCCC)C1O)CO)(O)(=O)=O
Compound: 3(S)-hydroxy-13-cis-eicosenoyl-CoA
SMILES: ClC1=NN=C(N)C=C1
Compound: 4-Hydroxyketamine
SMILES: ClC=1C(C2(NC)CC(O)CCC2=O)=CC=CC1
Compound: Pelargonidin 3-rutinoside-7-(6-(p-hydroxybenzoyl)glucoside)
SMILES: O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC2=CC=3C([O+]=C2C4=CC=C(O)C=C4)=CC(O[C@@H]5OC([C@@H](O)[C@H](O)C5O)COC(=O)C6=CC=C(O)C=C6)=CC3O)CO[C@@H]7OC([C@H](O)C(O)[C@@H]7O)C
Compound: Pterosin F
SMILES: ClCCC1=C(C2=C(CC(C2=O)C)C=C1C)C
Compound: PS(20:5(5Z,8Z,11Z,14Z,17Z)/18:3(9Z,12Z,15Z))
SMILES: P(OC[C@H](OC(=O)CCCCCCC/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)(OC[C@H](N)C(O)=O)(O)=O
Compound: Tricetin 7,3'-disulfate
SMILES: S(OC=1C=C2OC(C=3C=C(OS(O)(=O)=O)C(O)=C(O)C3)=CC(=O)C2=C(O)C1)(O)(=O)=O
Compound: Melleolide M
SMILES: ClC=1C(=C(C(O[C@H]2[C@]3(O)[C@@]([C@@]4([C@@](CC([C@@H]4O)(C)C)(C=C3CO)[H])[H])(C2)C)=O)C(O)=CC1O)C
Compound: Humulinic acid A
SMILES: OC1C(C(O)=C(C1=O)C(=O)CC(C)C)CC=C(C)C
Compound: Murrastifoline F
SMILES: O(C=1C=2N(C3=C4C(NC=5C4=CC=CC5)=C(OC)C=C3C)C=6C(C2C=C(C1)C)=CC=CC6)C
Compound: Dichotellate A
SMILES: O([C@H](C/C=C\CCCCC)/C=C/C=C/C/C=C\CCCC(OC)=O)C(=O)CC(C)C
Compound: 3,4,5-trihydroxy-6-[4-(3-oxo-3-{2,3,4-trihydroxy-5-[hydroxy(3,4,5-trihydroxyoxan-2-yl)methyl]-6-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexa-1,4-dien-1-yl}propyl)phenoxy]oxane-2-carboxylic acid
SMILES: O1C(C2(O)C(O)=C(C(O)C3OCC(O)C(O)C3O)C(O)=C(C2=O)C(=O)CCC4=CC=C(OC5OC(C(O)C(O)C5O)C(O)=O)C=C4)C(O)C(O)C(O)C1CO
Compound: 2-(carboxymethyl)-5-oxo-2,5-dihydro-3-furoic acid
SMILES: OC(=O)CC1OC(=O)C=C1C(O)=O
Compound: CDP-DG(i-12:0/i-14:0)
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(C)C)COC(=O)CCCCCCCCC(C)C)(O)=O)(O)=O
Compound: Janthitrem C
SMILES: O[C@]12[C@@]([C@@]3([C@@](CC1)(CC4=C3NC5=C4C=C6C(=C5)C=7[C@](C6)(C(OC(C7)(C)C)(C)C)[H])[H])C)(CC[C@@]8(O[C@@H]([C@H](O)C=C28)C(C)=C)[H])C
Compound: Asparagoside B
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])(C2)[H])C)([C@@H]([C@@]1(O)CC[C@@H](CO[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O)CO)C)C)[H])[H]
Compound: Clozapine N-oxide
SMILES: ClC1=CC=2N=C(N3CC[N+]([O-])(CC3)C)C=4C(NC2C=C1)=CC=CC4
Compound: Kaempferol 3-[2''',3''',5'''-triacetyl-alpha-L-arabinofuranosyl-(1->6)-glucoside
SMILES: O1[C@@H](OCC2O[C@@H](OC3=C(OC=4C(C3=O)=C(O)C=C(O)C4)C5=CC=C(O)C=C5)C(O)C(O)[C@@H]2O)C(OC(=O)C)[C@H](OC(=O)C)[C@@H]1COC(=O)C
Compound: geodisterol-O-sulfite
SMILES: S(OC1=CC2=C([C@@]3([C@]([C@]4([C@@]([C@]([C@@H](O)C4)([C@@](O)(CC/C(/C(C)C)=C\C)C)[H])(CC3)C)[H])(CC2)[H])[H])C=C1)(O)(=O)=O
Compound: N-Nitrosotomatidine
SMILES: O1C2C(C3(C(C4C(C5(C(CC4)CC(O)CC5)C)CC3)C2)C)C(C16N(N=O)CC(CC6)C)C
Compound: 1-(1-Propenylthio)propyl propyl disulfide
SMILES: S(SCCC)C(S/C=C/C)CC
Compound: cholest-5-en-3b-yl (13Z-docosenoate)
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(=O)CCCCCCCCCCC/C=C\CCCCCCCC
Compound: 4-[6,11-dihydroxy-7-(4-hydroxy-3,5-dimethoxyphenyl)-2,8-dioxatricyclo[7.3.1.0?,??]trideca-1(13),4,6,9,11-pentaen-3-ylidene]cyclohexa-2,5-dien-1-ylidene hydrogen sulfuric acidium
SMILES: S(OC1=CC=C(C=2OC=3C4=C(C(O)=C(OC4=CC(=[OH+])C3)C5=CC(OC)=C(O)C(OC)=C5)C2)C=C1)(O)(=O)=O
Compound: bilirubin IXalpha
SMILES: CC1=C(C=C)\C(NC1=O)=C\C1=C(C)C(CCC(O)=O)=C(CC2=C(CCC(O)=O)C(C)=C(N2)\C=C2/NC(=O)C(C=C)=C2C)N1
Compound: PS(22:5(7Z,10Z,13Z,16Z,19Z)/24:0)
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCCCCCCCCCCCCCC)COC(=O)CCCCC/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: Goshonoside F4
SMILES: O(CC1(C2C(C(C(CC2)=C)CC/C(/C)=C\COC3OC(C(O)C(O)C3O)CO)(CCC1)C)C)C4OC(C(O)C(O)C4O)CO
Compound: Margrapine A
SMILES: O1C(C1C(O)C=2C=3N(C4=C(C(=O)C3C(O)=CC2OC)C=CC(O)=C4OC)C)(C)C
Compound: Tyromycic acid
SMILES: O=C1C(C2C(C=3C(C4(C(C(CC4)C(CC/C=C(\C)/C(O)=O)C)(CC3)C)C)=CC2)(CC1)C)(C)C
Compound: Tiazuril
SMILES: ClC1=CC=C(SC2=C(C=C(N3N=CC(=O)NC3=O)C=C2C)C)C=C1
Compound: Glycyl-Gamma-glutamate
SMILES: OC(=O)C(N)CCC(=O)NC(=O)CN
Compound: Chrysoeriol 7-(3'',6''-di-(E)-p-coumaroylglucoside)
SMILES: O1C([C@@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O)C=C2)C(O)[C@@H]1OC=3C=C4OC(=CC(=O)C4=C(O)C3)C5=CC(OC)=C(O)C=C5)COC(=O)/C=C/C6=CC=C(O)C=C6
Compound: gamma-Glutamylaspartic acid
SMILES: O=C(N[C@@H](CC(O)=O)C(O)=O)CC[C@H](N)C(O)=O
Compound: Descarbonyl-lacosamide
SMILES: O(C[C@@H](N)C(=O)NCC1=CC=CC=C1)C
Compound: Kaempferol 3-(2'',4''-di-(Z)-p-coumaroylrhamnoside)
SMILES: O1C([C@H](OC(=O)/C=C\C2=CC=C(O)C=C2)C(O)[C@H](OC(=O)/C=C\C3=CC=C(O)C=C3)[C@@H]1OC4=C(OC=5C(C4=O)=C(O)C=C(O)C5)C6=CC=C(O)C=C6)C
Compound: PI(21:0/20:4(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)CCCCCCCCCCCCCCCCCCCC)(O)=O
Compound: 10S,11R-epoxy-punaglandin 3
SMILES: Cl[C@@]12O[C@@H]1[C@@](O)(/C(/C2=O)=C\[C@H](OC(=O)C)[C@@H](OC(=O)C)CCCC(OC)=O)C/C=C\C/C=C\CC
Compound: PE(22:2(13Z,16Z)/18:0)
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC)(OCCN)(O)=O
Compound: Hydroxyphthioceranic acid (C45)
SMILES: OC([C@@H](C[C@@H](C[C@@H](C[C@@H](C[C@@H](C[C@@H](C[C@@H](C[C@@H](C[C@H](C)C(O)=O)C)C)C)C)C)C)C)C)CCCCCCCCCCCCCCCCC
Compound: 2-(3,4-dihydroxyphenyl)-4-[3,5,7-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-8-yl]-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,4-dihydro-2H-1-benzopyran-3,5,7-triol
SMILES: O1C(C(O)C(O)C(O)C1CO)C2=C(O)C=3C(C(O)C(OC3C=C2O)C4=CC(O)=C(O)C=C4)C=5C=6OC(C(O)CC6C(O)=CC5O)C7=CC(OC)=C(O)C=C7
Compound: Sorafenib beta-D-Glucuronide
SMILES: ClC1=C(C=C(N([C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)C(=O)NC3=CC=C(OC4=CC(=NC=C4)C(=O)NC)C=C3)C=C1)C(F)(F)F
Compound: Lucyobroside
SMILES: O1C(C(O)C(O)C(O)C1OCC(NC(=O)C(O)CCCCCCCCCCCC)C(O)/C=C/CC/C=C/CCCCCCCCCC)CO
Compound: Valechlorin
SMILES: ClCC1(O)C2C(=CC1OC(=O)CC(C)C)C(=COC2OC(=O)CC(C)C)COC(=O)C
Compound: N-desmethyltoremifene
SMILES: ClCC/C(=C(/C1=CC=C(OCCNC)C=C1)\C2=CC=CC=C2)/C3=CC=CC=C3
Compound: DHAP(6:0)
SMILES: P(OCC(=O)COC(=O)CCCCC)(O)(O)=O
Compound: 2-hydroxy-3-oxopropanoic acid
SMILES: [H]C(=O)C(O)C(O)=O
Compound: 1-chloro-3-(5'-(penta-1,3-diyn-1-yl)-[2,2'-bithiophen]-5-yl)prop-2-yn-1-ol
SMILES: ClC(O)C#CC=1SC(C=2SC(=CC2)C#CC#CC)=CC1
Compound: PC(o-22:0/20:4(8Z,11Z,14Z,17Z))
SMILES: P(OCC[N+](C)(C)C)(OC[C@H](OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)COCCCCCCCCCCCCCCCCCCCCCC)([O-])=O
Compound: GlcCer(d18:2(4E,8Z)/25:0(2OH[R]))
SMILES: O1[C@@H]([C@@H](O)C(O)C(O)[C@@H]1OC[C@H](NC(=O)[C@H](O)CCCCCCCCCCCCCCCCCCCCCCC)[C@H](O)/C=C/CC/C=C\CCCCCCCCC)CO
Compound: (6R)-vitamin D2 6,19-sulfur dioxide adduct / (6R)-ergocalciferol 6,19-sulfur dioxide adduct
SMILES: S1(=O)(=O)[C@H](\C=C/2\[C@]3([C@@]([C@](CC3)([C@H](C)/C=C/[C@@H](C(C)C)C)[H])(CCC2)C)[H])C4=C(C1)CC[C@H](O)C4
Compound: Luteolin 4'-sulfate
SMILES: S(OC1=C(O)C=C(C=2OC=3C(C(=O)C2)=C(O)C=C(O)C3)C=C1)(O)(=O)=O
Compound: 4-hydroxytriazolam
SMILES: ClC1=CC2=C(N3C(=NN=C3C)C(O)N=C2C=4C(Cl)=CC=CC4)C=C1
Compound: (1R,3R,6S,7E,10S,12R)-17-methoxy-3,10,12-trimethyl-16-oxatricyclo[12.2.1.0(1,6)]heptadeca-4,7,14(17)-triene-9,13,15-trione
SMILES: C=12C(O[C@@]3(C1OC)[C@@H](C=C[C@@H](C3)C)C=CC([C@H](C[C@H](C2=O)C)C)=O)=O
Compound: (1R,3R,6S,7E,10S,12R)-3,10,12-trimethyl-9,13,15-trioxo-16-oxatricyclo[12.2.1.0(1,6)]heptadeca-4,7,14(17)-trien-17-olate
SMILES: C=12C(O[C@@]3(C1[O-])[C@@H](C=C[C@@H](C3)C)C=CC([C@H](C[C@H](C2=O)C)C)=O)=O
Compound: (2R,4S,6E,8E,10E)-1-(4-methoxy-5-methylidene-2-oxo-2,5-dihydrofuran-3-yl)-2,4-dimethyldodeca-6,8,10-triene-1,5-dione
SMILES: C=1(C(OC(C1OC)=C)=O)C([C@@H](C[C@@H](C(/C=C/C=C/C=C/C)=O)C)C)=O
Compound: 4-[(2R,4S,6E,8E,10E)-2,4-dimethyl-5-oxododeca-6,8,10-trienoyl]-2-methylidene-5-oxo-2,5-dihydrofuran-3-olate
SMILES: C=1(C(OC(C1[O-])=C)=O)C([C@@H](C[C@@H](C(/C=C/C=C/C=C/C)=O)C)C)=O
Compound: 2-(carboxymethyl)-5-oxo-2,5-dihydro-2-furoic acid
SMILES: OC(=O)CC1(OC(=O)C=C1)C(O)=O
Compound: (5S)-5-(2-methylpropyl)-3-[(2E,6R,8E,10E,12E)-6,8,10,12-tetramethyltetradeca-2,8,10,12-tetraenoyl]-2,5-dihydro-1H-pyrrol-2-one
SMILES: C=1(C(N[C@H](C1)CC(C)C)=O)C(/C=C/CC[C@H](C/C(=C/C(=C/C(=C/C)/C)/C)/C)C)=O
Compound: (3Z)-3-[(2E,6R,8E,10E,12E)-1-hydroxy-6,8,10,12-tetramethyltetradeca-2,8,10,12-tetraen-1-ylidene]-5-(2-methylpropyl)-2,3-dihydro-1H-pyrrol-2-one
SMILES: C/1(\C(NC(=C1)CC(C)C)=O)=C(/C=C/CC[C@H](C/C(=C/C(=C/C(=C/C)/C)/C)/C)C)\O
Compound: (5Z)-5-(2-methylpropylidene)-3-[(2E,6R,8E,10E,12E)-6,8,10,12-tetramethyltetradeca-2,8,10,12-tetraenoyl]-2,5-dihydro-1H-pyrrol-2-one
SMILES: C=1(C(N\C(\C1)=C/C(C)C)=O)C(/C=C/CC[C@H](C/C(=C/C(=C/C(=C/C)/C)/C)/C)C)=O
Compound: dermatan L-iduronic acid
SMILES: O([C@@H]1[C@@H](NC(=O)C)[C@@H](O[C@@H]([C@@H]1O)CO)OC)[C@@H]2O[C@H]([C@H]([C@H](O)[C@H]2O)C)C(O)=O
Compound: (5S)-3-[(1S,2R,4aR,6R,8aS)-2-(but-2-en-2-yl)-3,4a,6-trimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl]-5-(2-methylpropyl)-2,5-dihydro-1H-pyrrol-2-one
SMILES: [C@]12(CC[C@@H](C)C[C@]1(C=C([C@H]([C@H]2C(=O)C3=C[C@@H](NC3=O)CC(C)C)/C(=C/C)/C)C)C)[H]
Compound: 3-{[(1S,2R,4aR,6R,8aS)-2-(but-2-en-2-yl)-3,4a,6-trimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl](hydroxy)methylidene}-5-(2-methylpropyl)-2,3-dihydro-1H-pyrrol-2-one
SMILES: [C@]12(CC[C@@H](C)C[C@]1(C=C([C@H]([C@H]2/C(/O)=C/3\C=C(NC3=O)CC(C)C)/C(=C/C)/C)C)C)[H]
Compound: beta-D-GalpNAc4,6S2-(1->4)-D-GlcpNAc
SMILES: CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](COS(O)(=O)=O)[C@H](OS(O)(=O)=O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O
Compound: beta-D-GalpNAc3S-(1->4)-D-GlcpNAc3S
SMILES: CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](OS(O)(=O)=O)[C@H]2NC(C)=O)[C@@H]1OS(O)(=O)=O
Compound: (5S)-3-[(2E,6R,8E,10E,12E)-2,6-dimethyltetradeca-2,8,10,12-tetraenoyl]-5-(hydroxymethyl)-2,4-dioxopyrrolidin-3-ide
SMILES: [C-]1(C(N[C@H](C1=O)CO)=O)C(/C(=C/CC[C@H](C/C=C/C=C/C=C/C)C)/C)=O
Compound: camostat(1+)
SMILES: CN(C)C(=O)COC(=O)CC1=CC=C(OC(=O)C2=CC=C(NC(N)=[NH2+])C=C2)C=C1
Compound: AKI00000020a
SMILES: ClC1=CC=CC(Cl)=C1N1C2=NC=CN2C2=C(C=NC(NC3=CC=C(C=C3)N3CCOCC3)=N2)C1=O
Compound: kaempferol 3-O-beta-D-glucoside(1-)
SMILES: C1=2C(C(=C(OC1=CC(=CC2O)[O-])C3=CC=C(C=C3)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)=O
Compound: kaempferol 3-O-(6-O-malonyl-beta-D-glucoside)(2-)
SMILES: C1=2C(C(=C(OC1=CC(=CC2O)[O-])C3=CC=C(C=C3)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(CC([O-])=O)=O)O)O)O)=O
Compound: kaempferol 7-O-beta-D-glucoside(1-)
SMILES: C1=2C(C(=C(OC1=CC(=CC2[O-])O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C4=CC=C(C=C4)O)O)=O
Compound: kaempferol 7-O-(6-O-malonyl-beta-D-glucoside)(2-)
SMILES: C1=2C(C(=C(OC1=CC(=CC2[O-])O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(CC([O-])=O)=O)O)O)O)C4=CC=C(C=C4)O)O)=O
Compound: 6-O-malonyl-trans-rhaponticin(1-)
SMILES: COC1=CC=C(\C=C\C2=CC(O)=CC(O[C@@H]3O[C@H](COC(=O)CC([O-])=O)[C@@H](O)[C@H](O)[C@H]3O)=C2)C=C1O
Compound: cis-rhaponticin
SMILES: COC1=CC=C(\C=C/C2=CC(O)=CC(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=C2)C=C1O
Compound: quercetin 3-O-(6-O-malonyl-beta-D-glucoside)(2-)
SMILES: C1=2C(C(=C(OC1=CC(=CC2O)[O-])C3=CC=C(C(=C3)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(CC([O-])=O)=O)O)O)O)=O
Compound: apigenin 7-O-(6-O-malonyl-beta-D-glucoside)(2-)
SMILES: O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC=2C=C3OC(=CC(=O)C3=C([O-])C2)C4=CC=C(O)C=C4)COC(CC([O-])=O)=O
Compound: oxalic acid
SMILES: OC(=O)C(O)=O
Compound: (2S)-naringenin 7-O-(6-O-malonyl-beta-D-glucoside)(1-)
SMILES: O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC=2C=C3O[C@@H](CC(=O)C3=C(O)C2)C4=CC=C(O)C=C4)COC(=O)CC([O-])=O
Compound: YM-216391
SMILES: CC[C@@H](C)[C@H]1NC(=O)C2=C(OC(=N2)C2=CSC(=N2)C2=COC(=N2)C2=COC(=N2)C2=COC(CNC(=O)[C@@H](NC1=O)C(C)C)=N2)C1=CC=CC=C1
Compound: 13-cis-retinoate
SMILES: C1(C)(C)CCCC(C)=C1/C=C/C(=C/C=C/C(=C\C(=O)[O-])/C)/C
Compound: Thr-Thr zwitterion
SMILES: C[C@@H](O)[C@H]([NH3+])C(=O)N[C@@H]([C@@H](C)O)C([O-])=O
Compound: Thr-Ser zwitterion
SMILES: C[C@@H](O)[C@H]([NH3+])C(=O)N[C@@H](CO)C([O-])=O
Compound: Ser-Thr zwitterion
SMILES: C[C@@H](O)[C@H](NC(=O)[C@@H]([NH3+])CO)C([O-])=O
Compound: Gly-His zwitterion
SMILES: [NH3+]CC(=O)N[C@@H](CC1=CNC=N1)C([O-])=O
Compound: Ala-Cys zwitterion
SMILES: C[C@H]([NH3+])C(=O)N[C@@H](CS)C([O-])=O
Compound: L-histidinol phosphate
SMILES: N[C@H](COP(O)(O)=O)Cc1c[nH]cn1
Compound: propane-1,2-diol
SMILES: CC(O)CO
Compound: 2-hydroxy-ATP(4-)
SMILES: NC1=NC(O)=NC2=C1N=CN2[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)[C@H]1O
Compound: 2-hydroxy-AMP(2-)
SMILES: NC1=NC(O)=NC2=C1N=CN2[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O
Compound: 5beta-cholestane-3alpha,7alpha,25-triol
SMILES: [C@]12([C@]([C@]3([C@](CC1)([C@@]4([C@@](C[C@@H](CC4)O)(C[C@H]3O)[H])C)[H])[H])(CC[C@@]2([C@@H](CCCC(C)(C)O)C)[H])[H])C
Compound: 5beta-cholestane-3alpha,7alpha,12alpha,25-tetrol
SMILES: C1[C@@]2([C@]3(C[C@@H]([C@]4([C@]([C@@]3([C@@H](C[C@@]2(C[C@@H](C1)O)[H])O)[H])(CC[C@@]4([C@@H](CCCC(C)(C)O)C)[H])[H])C)O)[H])C
Compound: O(6)-methyl-dGTP(4-)
SMILES: C=12N([C@@H]3O[C@H](COP(OP(OP([O-])([O-])=O)([O-])=O)([O-])=O)[C@H](C3)O)C=NC1C(=NC(=N2)N)OC
Compound: O(6)-methyl-dGMP(2-)
SMILES: C=12N([C@@H]3O[C@H](COP([O-])([O-])=O)[C@H](C3)O)C=NC1C(=NC(=N2)N)OC
Compound: N(6)-methyl-dAMP(2-)
SMILES: N(C1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)([O-])[O-])[C@@H](O)C3)C
Compound: beta-D-Galp-(1->4)-beta-D-GlcpNAc6P
SMILES: CC(=O)N[C@H]1[C@H](O)O[C@H](COP(O)(O)=O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O
Compound: (+)-trans-isopiperitenol
SMILES: [C@H]1(C=C(CC[C@H]1C(=C)C)C)O
Compound: D-phenylalanine
SMILES: N[C@H](Cc1ccccc1)C(O)=O
Compound: cis,cis-2,4-dihydroxy-5-methyl-6-oxo-2,4-hexadienoate
SMILES: [H]C(=O)C(\C)=C(/O)\C=C(/O)C([O-])=O
Compound: trans,trans-2,4-dihydroxy-5-methyl-6-oxo-2,4-hexadienoic acid
SMILES: [H]C(=O)C(\C)=C(\O)/C=C(/O)C(O)=O
Compound: trans,trans-2,4-dihydroxy-5-methyl-6-oxo-2,4-hexadienoate
SMILES: [H]C(=O)C(\C)=C(\O)/C=C(/O)C([O-])=O
Compound: Diglycolic acid
SMILES: O(CC(O)=O)CC(O)=O
Compound: 3-Hydroxypicolinamide
SMILES: OC1=C(N=CC=C1)C(=O)N
Compound: N-Acetyl-Valine
SMILES: OC(=O)C(NC(=O)C)C(C)C
Compound: 6-Methoxysalicylic acid
SMILES: O(C=1C(=C(O)C=CC1)C(O)=O)C
Compound: Isodehydracetic acid
SMILES: O1C(=C(C(=CC1=O)C)C(O)=O)C
Compound: 2-Phenoxypropionic acid
SMILES: O(C(C)C(O)=O)C1=CC=CC=C1
Compound: 3-Phenoxypropionic acid
SMILES: O(CCC(O)=O)C1=CC=CC=C1
Compound: Indole-2-carboxylic acid
SMILES: OC(=O)C=1NC=2C(C1)=CC=CC2
Compound: Indoxyl acetate
SMILES: O(C=1C=2C(NC1)=CC=CC2)C(=O)C
Compound: 6-Hydroxypicolinic acid
SMILES: O=C1NC(=CC=C1)C(O)=O
Compound: Picolinic acid N-oxide
SMILES: [O-][N+]=1C(=CC=CC1)C(O)=O
Compound: Isonicotinic acid N-oxide
SMILES: [O-][N+]1=CC=C(C=C1)C(O)=O
Compound: 5-Hydroxynicotinic acid
SMILES: OC=1C=C(C=NC1)C(O)=O
Compound: L-Histidine methyl ester
SMILES: O(C(=O)[C@@H](N)CC=1NC=NC1)C
Compound: 3-Phenylserine
SMILES: OC([C@H](N)C(O)=O)C1=CC=CC=C1
Compound: alpha-D-GalpNAc-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)-D-GalpNAc
SMILES: C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](NC(C)=O)[C@H](OC[C@H]4OC(O)[C@H](NC(C)=O)[C@@H](O)[C@H]4O)O[C@@H]3CO)O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O
Compound: stellatic acid
SMILES: [H][C@]12CC[C@]3(C)C\C=C(\CC\C=C(C)\CC[C@@]3([H])[C@]1(C)CC[C@@H]2C(C)=C)C(O)=O
Compound: (+)-Cassythicine
SMILES: C12=C3[C@](CC4=C1C=C(OC)C(=C4)O)(N(CCC3=CC5=C2OCO5)C)[H]
Compound: tropate
SMILES: OCC(C([O-])=O)c1ccccc1
Compound: dilazep(2+)
SMILES: COC1=CC(=CC(OC)=C1OC)C(=O)OCCC[NH+]1CCC[NH+](CCCOC(=O)C2=CC(OC)=C(OC)C(OC)=C2)CC1
Compound: alpha-D-Galp-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp
SMILES: CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@@H](CO)O[C@H]1O[C@@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O
Compound: alpha-D-Galp-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp
SMILES: C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@@H]4[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]4O)O[C@@H]3CO)O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O
Compound: alpha-D-GalpNAc-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp
SMILES: C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@@H]4[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]4O)O[C@@H]3CO)O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O
Compound: beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp
SMILES: CC(=O)N[C@H]1[C@H](O[C@@H]2[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
Compound: 6-{4-[(4-ethylpiperazin-1-yl)methyl]phenyl}-N-(1-phenylethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILES: CCN1CCN(CC2=CC=C(C=C2)C2=CC3=C(NC(C)C4=CC=CC=C4)N=CN=C3N2)CC1
Compound: alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp
SMILES: [H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]3O)[C@@H]2NC(C)=O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO
Compound: nirmatrelvir
SMILES: [H][C@]12CN([C@H](C(=O)N[C@@H](C[C@]3([H])CCNC3=O)C#N)[C@@]1([H])C2(C)C)C(=O)[C@@H](NC(=O)C(F)(F)F)C(C)(C)C
Compound: favipiravir-RTP
SMILES: NC(=O)C1=NC(F)=CN([C@@H]2O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]2O)C1=O
Compound: 7,8-dihydroneopterin
SMILES: Nc1nc2NCC(=Nc2c(=O)[nH]1)[C@H](O)[C@H](O)CO
Compound: prekainate(1-)
SMILES: O=C([O-])[C@@H]([NH2+]CC=C(C)C)CCC(=O)[O-]
Compound: beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1->2)-alpha-D-Manp-(1->3)-[beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1->2)-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc
SMILES: C[C@H]1O[C@@H](O)[C@H](NC(C)=O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5NC(C)=O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5NC(C)=O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@@H]2O)[C@H](O)[C@H]1NC(C)=O
Compound: 2-Amino-4-methylpyrimidine
SMILES: N1=C(C=CN=C1N)C
Compound: N-Acetyl-DL-serine
SMILES: OCC(NC(=O)C)C(O)=O
Compound: Cytidine 5'-monophosphate (hydrate)
SMILES: P(OC[C@H]1O[C@@H](N2C=CC(=NC2=O)N)[C@H](O)[C@@H]1O)(O)(O)=O.O
Compound: Triisopropanolamine
SMILES: OC(CN(CC(O)C)CC(O)C)C
Compound: Methyl 2-[(2-methoxy-2-oxoethyl)amino]acetate
SMILES: O(C(=O)CNCC(OC)=O)C
Compound: N6-[(5-nitro-2-thienyl)methylidene]-2,3-dihydro-1,4-benzodioxin-6-amine
SMILES: S1C(\C=N\C2=CC=3OCCOC3C=C2)=CC=C1[N+]([O-])=O
Compound: 2-(Methylamino)-2,3-dihydro-1H-benzo[de]isoquinoline-1,3-dione
SMILES: O=C1N(NC)C(=O)C=2C=3C1=CC=CC3C=CC2
Compound: 6,7-dihydro-5H-dibenzo[d,f][1,3]diazepin-6-one
SMILES: O=C1NC=2C(C=3C(N1)=CC=CC3)=CC=CC2
Compound: 1-(2,4-Dihydroxyquinolin-3-yl)ethan-1-one
SMILES: OC=1NC=2C(C(=O)C1C(=O)C)=CC=CC2
Compound: 3-[1-(dimethylamino)-1H-pyrrol-2-yl]-2-(2-furylcarbonyl)acrylonitrile
SMILES: O1C(C(=O)C(=CC=2N(N(C)C)C=CC2)C#N)=CC=C1
Compound: N1-(2-{2-[2-(acetylamino)phenoxy]ethoxy}phenyl)acetamide
SMILES: O(CCOC=1C(NC(=O)C)=CC=CC1)C=2C(NC(=O)C)=CC=CC2
Compound: 2-cyano-3-(4-hydroxyphenyl)acrylamide
SMILES: OC1=CC=C(C=C1)C=C(C(=O)N)C#N
Compound: 6-Methoxyquinoline N-oxide
SMILES: O(C1=CC2=C([N+]([O-])=CC=C2)C=C1)C
Compound: 3,3,5,5-Tetramethylpyrroline-N-oxide
SMILES: [O-][NH+]1C(CC(C1)(C)C)(C)C
Compound: 2-[(Dimethylamino)methylidene]indan-1-one
SMILES: O=C1\C(\CC=2C1=CC=CC2)=C\N(C)C
Compound: 3-[(dimethylamino)methylene]-1H-2-benzothiopyran-4(3H)-one
SMILES: S1CC=2C(C(=O)C1=CN(C)C)=CC=CC2
Compound: 1-(4-Methylphenyl)pyrrolidine-2,5-dione
SMILES: O=C1N(C(=O)CC1)C2=CC=C(C=C2)C
Compound: 6-hydroxy-4-methyl-2-phenyl-2,3-dihydropyridazin-3-one
SMILES: O=C1N(NC(=O)C=C1C)C2=CC=CC=C2
Compound: 1,3-Dihydro-1,3,3-trimethyl-2H-indol-2-ylidene acetaldehyde
SMILES: O=CC=C1N(C=2C(C1(C)C)=CC=CC2)C
Compound: 1,3,4,10-Tetrahydro-9(2H)-acridinone
SMILES: O=C1C=2CCCCC2NC=3C1=CC=CC3
Compound: 4-(allyloxy)-1,2-dihydroquinolin-2-one
SMILES: O(C=1C=2C(NC(=O)C1)=CC=CC2)CC=C
Compound: 5-[4-(2-furylcarbonyl)piperazino]-5-oxo-3-phenylpentanoic acid
SMILES: O=C(N1CCN(CC1)C(=O)C=2OC=CC2)CC(CC(O)=O)C3=CC=CC=C3
Compound: BB-22 3-Carboxyindole metabolite
SMILES: OC(=O)C1=CN(CC2CCCCC2)C=3C1=CC=CC3
Compound: N1-(5-oxo-5,6,7,8-tetrahydronaphthalen-2-yl)acetamide
SMILES: O=C1CCCC2=C1C=CC(NC(=O)C)=C2
Compound: Norbutorphanol
SMILES: O[C@]12[C@@]3(CCCC1)CCN[C@@]2(CC4=C3C=C(O)C=C4)[H]
Compound: 4-phenyl-6-(2-thienyl)-2,3,4,5-tetrahydropyridazin-3-one
SMILES: S1C(C2=NNC(=O)C(C2)C3=CC=CC=C3)=CC=C1
Compound: 4-(4-Cyclohexylanilino)-4-oxobut-2-enoic acid
SMILES: O=C(NC1=CC=C(C2CCCCC2)C=C1)C=CC(O)=O
Compound: 2-(4-hydroxy-1,3-thiazol-2-yl)-1-phenylethan-1-one
SMILES: S1C(=NC(O)=C1)CC(=O)C2=CC=CC=C2
Compound: 5-(2-Thienyl)nicotinic acid
SMILES: S1C(C2=CC(=CN=C2)C(O)=O)=CC=C1
Compound: 1-(1,3,3-Trimethyl-2,3-dihydro-1H-indol-2-yliden)acetone
SMILES: O=C(C=C1N(C=2C(C1(C)C)=CC=CC2)C)C
Compound: phenazine-2-carboxylic acid
SMILES: OC(=O)C1=CC2=NC=3C(N=C2C=C1)=CC=CC3
Compound: N-(9-oxodecyl)acetamide
SMILES: O=C(CCCCCCCCNC(=O)C)C
Compound: 4-(2-hydroxyphenyl)-8,9-dimethyl-2,3-dihydro-1H-1,5-benzodiazepin-2-one
SMILES: O=C1NC=2C(=C(C=CC2N=C(C1)C=3C(O)=CC=CC3)C)C
Compound: 2-Hydroxy-4'-(2-hydroxyethoxy)-2-methylpropiophenone
SMILES: OC(C(=O)C1=CC=C(OCCO)C=C1)(C)C
Compound: 3-oxoindane-1-carboxylic acid
SMILES: O=C1CC(C=2C1=CC=CC2)C(O)=O
Compound: Imidazosagatriazinone
SMILES: O(C=1C(C2=NC=3C(=NN(C3C(=O)N2)C)CCC)=CC=CC1)CC
Compound: L-Quebrachitol
SMILES: O(C1[C@H](O)[C@@H](O)C(O)[C@H](O)[C@H]1O)C
Compound: 1-(Benzylamino)-3-(3,4-dimethylphenoxy)propan-2-ol
SMILES: O(CC(O)CNCC1=CC=CC=C1)C2=CC(=C(C=C2)C)C
Compound: N1-bicyclo[2.2.2]oct-2-ylbenzamide
SMILES: O=C(NC1C2CCC(C1)CC2)C3=CC=CC=C3
Compound: 2-benzyl-6-hydroxy-2-azabicyclo[2.2.2]octan-3-one
SMILES: OC1C2N(C(=O)C(C1)CC2)CC3=CC=CC=C3
Compound: 2-(4-Methoxybenzylidene)quinuclidin-3-one
SMILES: O=C\1C2CCN(CC2)/C1=C/C3=CC=C(OC)C=C3
Compound: (2R)-2-[(2R,5S)-5-[(2S)-2-hydroxybutyl]oxolan-2-yl]propanoic acid
SMILES: O1[C@@H](CC[C@@]1([C@@H](C)C(O)=O)[H])C[C@@H](O)CC
Compound: (1H-Indol-3-yl)(2,2,3,3-tetramethylcyclopropyl)methanone
SMILES: O=C(C1C(C1(C)C)(C)C)C=2C=3C(NC2)=CC=CC3
Compound: 4-[4-phenyl-3,6-dihydro-1(2H)-pyridinyl]butanoic acid hydrochloride
SMILES: Cl.OC(=O)CCCN1CCC(=CC1)C2=CC=CC=C2
Compound: 6-(2-chloroanilino)-4-oxo-2-(4-pyridyl)-3,4-dihydro-2H-1,3-thiazine-5-carbonitrile
SMILES: ClC=1C(NC=2SC(NC(=O)C2C#N)C3=CC=NC=C3)=CC=CC1
Compound: 4-Ethoxy ethylbenzoate
SMILES: O(C1=CC=C(C=C1)C(OCC)=O)CC
Compound: 3,5-di-tert-Butyl-4-hydroxybenzaldehyde
SMILES: OC1=C(C(C)(C)C)C=C(C=C1C(C)(C)C)C=O
Compound: 2-({2-[4-(4-Fluorophenyl)piperazino]-2-oxoethyl}sulfanyl)acetic acid
SMILES: S(CC(=O)N1CCN(CC1)C2=CC=C(F)C=C2)CC(O)=O
Compound: Citroflex A-4
SMILES: OC(C(C(=O)C)C(OCCCC)=O)(CC(OCCCC)=O)C(OCCCC)=O
Compound: PI 38:3
SMILES: P(OC1C(O)C(O)C(O)C(O)C1O)(OCC(OC(=O)CCCCCCCCC/C=C\C/C=C\C/C=C\CC)COC(=O)CCCCCCCCCCCCCCCCC)(O)=O
Compound: 1-Stearoylglycerol
SMILES: OC(C(=O)CCCCCCCCCCCCCCCCC)C(O)CO
Compound: Bis(3,5,5-trimethylhexyl) phthalate
SMILES: O(CCC(CC(C)(C)C)C)C(=O)C=1C(C(OCCC(CC(C)(C)C)C)=O)=CC=CC1
Compound: CerP(d15:0/10:0)
SMILES: P(OC[C@H](NC(=O)CCCCCCCCC)[C@H](O)CCCCCCCCCCCC)(O)(O)=O
Compound: N-Acetyl-DL-alanine
SMILES: OC(=O)C(NC(=O)C)C
Compound: CerP(d15:0/12:0)
SMILES: P(OC[C@H](NC(=O)CCCCCCCCCCC)[C@H](O)CCCCCCCCCCCC)(O)(O)=O