MonarchInit/C3PO huggingface dataset:
Compound: 3-Demethylsimmondsin 2'-(Z)-ferulate
SMILES: O(C/1CC(OC)C(O)C(O)\C1=C/C#N)C2OC(C(O)C(O)C2OC(=O)/C=C\C3=CC(OC)=C(O)C=C3)CO
Compound: 3,5,7-Trihydroxy-4'-methoxy-8-prenylflavone 3-[rhamnosyl-(1->6)-galactoside] 7-galactoside
SMILES: O1C(C(O)C(O)C(O)C1OC=2C(=O)C3=C(OC2C4=CC=C(OC)C=C4)C(=C(OC5OC(C(O)C(O)C5O)CO)C=C3O)CC=C(C)C)COC6OC(C(O)C(O)C6O)C
Compound: 4'-O-Methylequol
SMILES: O1C[C@@H](CC2=C1C=C(O)C=C2)C3=CC=C(OC)C=C3
Compound: 10-Eicosene
SMILES: C(CCCCC)CCC/C=C/CCCCCCCCC
Compound: Genistein 4',7-O-diglucuronide
SMILES: O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC=2C=C3OC=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)C3=C(O)C2)C(O)=O
Compound: Labadoside
SMILES: O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC=2C3=C(C(C=4C5=C(C(O[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O)CO)=CC=C5)C(O)=C(C4C)C(=O)C)=C(C(=C3O)C(=O)C)C)C=CC2)CO
Compound: Ginsenoside M7cd
SMILES: OC1C2C(C3(C(C4(C(C(O)C3)C(C(O)CC4)(C)C)C)C1)C)(CCC2C(OC5OC(C(O)C(O)C5O)CO)(CCC(O)C(C)=C)C)C
Compound: Sanguisorbin E
SMILES: O([C@@H]1C([C@]2([C@@]([C@@]3([C@]([C@]4(C([C@]5([C@@](CC4)(CC[C@H]([C@@H]5C)C)C(O[C@@H]6O[C@@H]([C@@H](O)[C@H](OC(=O)C)[C@H]6O)CO)=O)[H])=CC3)C)(CC2)C)[H])(CC1)C)[H])(C)C)[C@H]7OC[C@H](O)[C@H](O)[C@H]7O
Compound: Isoacteoside
SMILES: O([C@H]1[C@H](O)[C@H](O[C@@H](OCCC2=CC(O)=C(O)C=C2)[C@@H]1O)COC(=O)/C=C/C3=CC(O)=C(O)C=C3)[C@@H]4O[C@H]([C@H](O)[C@@H](O)[C@H]4O)C
Compound: Lambertine
SMILES: O1C=2C=C3C=4N(CCC3=CC2OC1)CC5=C(C4)C=CC(OC)=C5OC
Compound: 3-ethyl-5-(2-ethylbutyl)-octadecane
SMILES: C(CC(CC)CC)(CC(CC)CC)CCCCCCCCCCCCC
Compound: L-arginine-d7
SMILES: OC(=O)[C@](N([2H])[2H])(C(C(CN=C(N)N)([2H])[2H])([2H])[2H])[2H]
Compound: L-aspartic acid-d7
SMILES: O(C(=O)[C@@](N([2H])[2H])(C(C(O[2H])=O)([2H])[2H])[2H])[2H]
Compound: N-methyl-aminoisobutyrate zwitterion
SMILES: [O-]C(=O)C([NH2+]C)(C)C
Compound: L-citrulline-d2
SMILES: OC(=O)[C@@H](N)CCC(NC(=O)N)([2H])[2H]
Compound: L-glutamic acid-d5
SMILES: OC(=O)[C@@](N)(C(C(C(O)=O)([2H])[2H])([2H])[2H])[2H]
Compound: L-methionine-d3
SMILES: S(CC[C@H](N)C(O)=O)C([2H])([2H])[2H]
Compound: L-ornithine-d6
SMILES: OC(=O)[C@@H](N)C(C(C(N)([2H])[2H])([2H])[2H])([2H])[2H]
Compound: anisiflupurin
SMILES: COC1=CC(NC2=C3N=CNC3=NC(F)=N2)=CC=C1
Compound: fenmezoditiaz
SMILES: CN1C2=[N+]([C@H](CS2)C2=CN=C(Cl)S2)C([O-])=C(C1=O)C1=CC=CC=C1
Compound: L-phenylalanine-d5
SMILES: OC(=O)[C@@H](N)CC1=C(C(=C(C(=C1[2H])[2H])[2H])[2H])[2H]
Compound: L-tyrosine-d4
SMILES: OC(=O)[C@@H](N)CC1=C(C(=C(O)C(=C1[2H])[2H])[2H])[2H]
Compound: L-valine-d8
SMILES: OC(=O)[C@@](N)(C(C([2H])([2H])[2H])(C([2H])([2H])[2H])[2H])[2H]
Compound: L-leucine-d3
SMILES: OC(=O)[C@@H](N)CC(C([2H])([2H])[2H])C
Compound: L-proline-d7
SMILES: OC(=O)[C@]1(NC(C(C1([2H])[2H])([2H])[2H])([2H])[2H])[2H]
Compound: 3-methoxytyraminium
SMILES: COC1=CC(CC[NH3+])=CC=C1O
Compound: propionyl-L-carnitine-d3
SMILES: O([C@@H](C[N+](C([2H])([2H])[2H])(C)C)CC([O-])=O)C(=O)CC
Compound: (-)-N(6)-(2-phenylisopropyl)adenosine
SMILES: CC(CC1=CC=CC=C1)NC1=C2N=CN(C3OC(CO)C(O)C3O)C2=NC=N1
Compound: butyryl-L-carnitine-d3
SMILES: O[C@@](C([N+](CC(=O)CCC)(C)C)([2H])[2H])(CC([O-])=O)[2H]
Compound: 4-oxocyclohexanecarboxylic acid
SMILES: OC(=O)C1CCC(=O)CC1
Compound: valeryl-L-carnitine-d9
SMILES: C([C@@H](CC([O-])=O)OC(CCCC)=O)[N+](C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])[2H]
Compound: Ganglioside GA2 (d18:1/12:0)
SMILES: O([C@@H]1[C@H](O)[C@@H](O)[C@@H](O[C@@H]1CO)O[C@H]2[C@H](O)C(O)[C@@H](O[C@@H]2CO)OC[C@H](NC(=O)CCCCCCCCCCC)[C@H](O)/C=C/CCCCCCCCCCCCC)[C@@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3NC(=O)C)CO
Compound: 16-a-Hydroxypregnenolone
SMILES: OC1C([C@@]2(C(C3C([C@@]4(C(=CC3)CC(O)CC4)C)CC2)C1)C)C(=O)C
Compound: Albanin G
SMILES: O=C([C@H]1C(CC(=C[C@@]1(C=2C=3OC(=C(C(=O)C3C(O)=CC2O)CC=C(C)C)C4=C(O)C=C(O)C=C4)[H])C)C5=C(O)C=C(O)C=C5)C6=C(O)C(=C(O)C=C6)CC=C(C)C
Compound: PIP(16:0/22:2(13Z,16Z))
SMILES: P(O[C@@H]1C(O)[C@H](OP(O)(O)=O)C(O)C(O)C1O)(OC[C@H](OC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC)COC(=O)CCCCCCCCCCCCCCC)(O)=O
Compound: Astin I
SMILES: ClC1C(O)C2N(C1)C(=O)C(NC(=O)CC(NC(=O)C(NC(=O)C(NC2=O)CC)CO)C3=CC=CC=C3)CC
Compound: (+)-15,16-Dihydroxyoctadecanoic acid
SMILES: OC(CCCCCCCCCCCCCC(O)=O)C(O)CC
Compound: (4Z,9a)-9-(3-Methyl-2-butenoyloxy)-4,10(14)-oplopadien-3-one
SMILES: O(C1CC(C/2C(C1=C)CC(=O)\C2=C/C)C(C)C)C(=O)C=C(C)C
Compound: (15a,20R)-Dihydroxypregn-4-en-3-one 20-[glucosyl-(1->4)-6-acetyl-glucoside]
SMILES: OC1C2C(C(C1)C(OC3OC(C(OC4OC(C(O)C(O)C4O)CO)C(O)C3O)COC(=O)C)C)(CCC5C2CCC=6C5(CCC(=O)C6)C)C
Compound: (all-Z)-7,10,13-Docosatrienoic acid
SMILES: OC(=O)CCCCC/C=C\C/C=C\C\C=C\CCCCCCCC
Compound: (E)-5,8-Megastigmadien-4-one
SMILES: O=C1CCC(C(=C1C)C/C=C\C)(C)C
Compound: 1,21-Heneicosanediol
SMILES: OCCCCCCCCCCCCCCCCCCCCCO
Compound: (S)-Isosclerone
SMILES: OC1CCC(=O)C2=C1C=CC=C2O
Compound: 12,15-Epoxy-13,14-dimethyloctadeca-12,14,16-trienoic acid
SMILES: O1C(CCCCCCCCCCC(O)=O)=C(C(=C1C=CC)C)C
Compound: 1,N2-propanodeoxyguanosine
SMILES: O1[C@@H](N2C=3N=C4N(CCCN4)C(=O)C3N=C2)C[C@H](O)[C@H]1CO
Compound: 2,4-Dimethylpyridine
SMILES: N1=C(C=C(C=C1)C)C
Compound: 1-oxo-1H-isochromene-3-carboxylic acid
SMILES: O1C(=CC=2C(=CC=CC2)C1=O)C(O)=O
Compound: 2,7(14)-Illudadiene-10,15-diol
SMILES: OC1C2C(=C(C3(CC3)C(C2)=C)CO)CC1(C)C
Compound: 2,3,4,5,6,7-Hexahydroxyheptanoic acid
SMILES: OC(C(O)C(O)CO)C(O)C(O)C(O)=O
Compound: 2-(4-hydroxy-3-methylbut-2-en-1-yl)-4-(3-methylbut-2-en-1-yl)benzene-1,3,5-triol
SMILES: CC(C)=CCC1=C(O)C(C/C=C(\C)/CO)=C(O)C=C1O
Compound: 2-(3,7-dimethylocta-2,6-dien-1-yl)benzene-1,3,5-triol
SMILES: OC1=C(CC=C(CCC=C(C)C)C)C(O)=CC(O)=C1
Compound: 2-Heptadecylfuran
SMILES: O1C(CCCCCCCCCCCCCCCCC)=CC=C1
Compound: 2-[2,4,6-trihydroxy-3-(3-methylbut-2-en-1-yl)phenyl]acetic acid
SMILES: OC1=C(CC=C(C)C)C(O)=CC(O)=C1CC(O)=O
Compound: 2-Undecen-1-ol
SMILES: OC\C=C\CCCCCCCC
Compound: 2-Hydroxy-imipramine glucuronide
SMILES: O1[C@@H](OC2=CC3=C(N(C=4C(CC3)=CC=CC4)CCCN(C)C)C=C2)[C@H](O)[C@@H](O)[C@H](O)[C@H]1C(O)=O
Compound: 2E,4E-Octadienyl acetate
SMILES: O(C\C=C\C=C\CCC)C(=O)C
Compound: 3,4,5-trihydroxy-6-{[2-(3-hydroxyphenyl)acetyl]oxy}oxane-2-carboxylic acid
SMILES: O1C(C(O)C(O)C(O)C1OC(=O)CC2=CC(O)=CC=C2)C(O)=O
Compound: 2E,7-Octadienoic acid
SMILES: OC(=O)\C=C\CCCC=C
Compound: 3-(4-Methoxyphenyl)-2-propen-1-ol
SMILES: O(C1=CC=C(C=C1)/C=C/CO)C
Compound: 3-methyl-5-pentyl-2-furantridecanoic acid
SMILES: O1C(CCCCCCCCCCCCC(O)=O)=C(C=C1CCCCC)C
Compound: 3-[(1Z)-3-hydroxy-2-pentylprop-1-en-1-yl]phenol
SMILES: OC\C(\CCCCC)=C/C1=CC(O)=CC=C1
Compound: 3-Hydroxy-10'-apo-b,y-carotenal
SMILES: OC1CC(C(=C(C1)C)/C=C/C(/C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=O)(C)C
Compound: 3-Methyl-5-propyl-2-furanheptanoic acid
SMILES: O1C(CCCCCCC(O)=O)=C(C=C1CCC)C
Compound: 31-O-Demethyltacrolimus
SMILES: O1[C@]2(C(OC)CC(C1(O)C(=O)C(=O)N3C(CCCC3)C(OC(C(C(O)CC(=O)C(C=C(CC(C[C@@H]2OC)C)C)CC=C)C)\C(=C\C4CC(O)[C@@H](O)CC4)\C)=O)C)[H]
Compound: 4-hydroxy ketorolac
SMILES: OC(=O)C1CCN2C1=CC=C2C(=O)C3=CC=C(O)C=C3
Compound: 4,6-Tetracosanedione
SMILES: O=C(CCCCCCCCCCCCCCCCCC)CC(=O)CCC
Compound: 4'-hydroxytrazodone
SMILES: ClC=1C=C(N2CCN(CC2)CCCN3N=C4N(C3=O)C=CC=C4)C=CC1O
Compound: 4-(2,6,6-Trimethylcyclohex-1-enyl)but-2-en-4-one
SMILES: O=C(C=1C(CCCC1C)(C)C)/C=C/C
Compound: 4-Methylphenyl dodecanoate
SMILES: O(C(=O)CCCCCCCCCCC)C1=CC=C(C=C1)C
Compound: 4-(dimethylamino)-3-methyl-1,2-diphenylbutan-2-ol
SMILES: OC(C(CN(C)C)C)(CC1=CC=CC=C1)C2=CC=CC=C2
Compound: 5-formyl-6-hydroxy-1,1,4a,6-tetramethyl-decahydronaphthalen-2-yl acetate
SMILES: O(C1C(C2C(C(C(O)(CC2)C)C=O)(CC1)C)(C)C)C(=O)C
Compound: 4-Isopropyl-3-cyclohexene-1-carboxylic acid
SMILES: OC(=O)C1CCC(C(C)C)=CC1
Compound: 6-methoxy-3-(3-methylbut-2-en-1-yl)benzene-1,2,4-triol
SMILES: O(C1=C(O)C(O)=C(CC=C(C)C)C(O)=C1)C
Compound: 4E,6E-decadienoic acid
SMILES: OC(=O)CC/C=C/C=C/CCC
Compound: 5-cis-15(R)-Iloprost
SMILES: O[C@H]1[C@@H]([C@@]2([C@](C1)(C\C(\C2)=C\CCCC(O)=O)[H])[H])/C=C/[C@H](O)C(CC#CC)C
Compound: Alloalantolactone
SMILES: O1[C@@]2(C[C@@]3(C(C[C@@]2(C(C1=O)=C)[H])=C(CCC3)C)C)[H]
Compound: Alpha-D-Xylopyranosyl-(1->6)-beta-D-glucopyranosyl-(1->4)-D-glucose
SMILES: O(C1C(O)C(O)C(OC1CO)O)C2OC(C(O)C(O)C2O)COC3OCC(O)C(O)C3O
Compound: 5-Methyl-5-pentacosanol
SMILES: OC(CCCCCCCCCCCCCCCCCCCC)(CCCC)C
Compound: Annuolide B
SMILES: O1C2C3C(CC=C3CO)C(CCC2C(C1=O)C)=C
Compound: 5-Oxo-6-trans-leukotriene B4
SMILES: O[C@H](C/C=C\CCCCC)/C=C/C=C/C=C/C(=O)CCCC(O)=O
Compound: Balagyptin
SMILES: O[C@@H]1[C@@]([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@@H]6O[C@H]([C@H](O)[C@@H](O)[C@H]6O)C)CO[C@@H]7O[C@H]([C@H](O)[C@@H](O)[C@H]7O)C)CC4)C)(CC2)[H])[H])(C1)[H])C)([C@H](O)C)[H]
Compound: 5beta-Cholestane-2beta,3alpha,7alpha,12alpha,26,27-hexol
SMILES: O[C@@H]1[C@]2([C@]([C@]3([C@@]([C@@]4([C@](C[C@H]3O)(C[C@H](O)[C@@H](O)C4)[H])C)(C1)[H])[H])(CC[C@@]2([C@@H](CCCC(CO)CO)C)[H])[H])C
Compound: Biochanin A 7-(6-methylmalonylglucoside)
SMILES: O1C(C(O)C(O)C(O)C1OC=2C=C3OC=C(C(=O)C3=C(O)C2)C4=CC=C(OC)C=C4)COC(=O)CC(OC)=O
Compound: 6,7-Dihydro-7-hydroxyciguatoxin
SMILES: O1C2C(OC3(OCC(O)C3)C(C2C)C)C(O)C(C4OC5C(OC6C(OC7(C(OC8C(OC9C(OC%10C(OC%11CC%12OC%13C(OC(CC(O)C%13)/C=C\C(O)CO)C(O)C%12OC%11C=C%10)C=C9)CC=CC8)CC7O)C6)C)CC(C5)C)CC14)C
Compound: Calendasaponin B
SMILES: O(C1C(C2C(C3C(C4(C(C5C(C(O)C4)(CCC(C5)(C)C)C(OC6OC(C(O)C(O)C6O)CO)=O)=CC3)C)(CC2)C)(CC1)C)(C)C)C7OC(C(O)C(OC8OC(C(O)C(O)C8O)CO)C7O)C(O)=O
Compound: 6-hydroxy buspirone
SMILES: OC1C2(CCCC2)CC(=O)N(C1=O)CCCCN3CCN(CC3)C4=NC=CC=N4
Compound: CDP-DG(a-13:0/i-12:0)
SMILES: P(OC[C@H]1O[C@@H](N2C=CC(=NC2=O)N)C(O)[C@H]1O)(OP(OC[C@H](OC(=O)CCCCCCCCC(C)C)COC(=O)CCCCCCCCC(CC)C)(O)=O)(O)=O
Compound: 6-Hydroxy-8-tricosanone
SMILES: OC(CCCCC)CC(=O)CCCCCCCCCCCCCCC
Compound: 6-nonenoylglycine
SMILES: O=C(NCC(O)=O)CCCC/C=C/CC
Compound: Cynarasaponin C
SMILES: O([C@@H]1[C@]([C@]2([C@@]([C@@]3([C@]([C@]4(C([C@]5([C@@](CC4)(CC[C@H]([C@@H]5C)C)C(O[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O)CO)=O)[H])=CC3)C)(CC2)C)[H])(CC1)C)[H])(CO)C)[C@H]7O[C@H]([C@H](O)[C@@H](O)[C@@H]7O)C(O)=O
Compound: 6'beta-Hydroxylovastatin
SMILES: O([C@@H]1[C@@]2([C@H]([C@H](C=CC2=C[C@@](O)(C1)C)C)CC[C@H]3OC(=O)C[C@H](O)C3)[H])C(=O)[C@H](CC)C
Compound: Desacetyllaurenobiolide
SMILES: O1C2C(C(O)C=C(CCC=C(C2)C)C)C(C1=O)=C
Compound: 7,8-Dehydro-3,4-dihydro-beta-ionol
SMILES: OC(CCC=1C(CC=CC1C)(C)C)C
Compound: DL-Glyceraldehyde 2-Phosphate
SMILES: P(OC(CO)C=O)(O)(O)=O
Compound: 7-Dehydrocholesterol 5,6-oxide
SMILES: O1[C@@]23[C@@]([C@@]4(C([C@]5([C@@]([C@](CC5)([C@@H](CCCC(C)C)C)[H])(CC4)C)[H])=C[C@@]12[H])[H])(CC[C@H](O)C3)C
Compound: Dukunolide E
SMILES: O1C23C1CCC4(C2=C(C5(O)C(O)(C3)C(=O)C(C6C5(OC(=O)C6)C)(C)C)C(OC4C=7C=COC7)=O)C
Compound: Ethyl nicotinate
SMILES: O(CC)C(=O)C=1C=CC=NC1
Compound: 7alpha,27-dihydroxycholestenone
SMILES: O[C@H]1[C@]2([C@]3([C@@]([C@](CC3)([C@@H](CCCC(C(O)=O)=C)C)[H])(CC[C@@]2([C@@]4(C(C1)CCCC4)C)[H])C)[H])[H]
Compound: Glandulone C
SMILES: OC1C(C(CC/C=C(\C)/C=O)C)=CC(=O)C(=C1)C
Compound: 9-Methyluric acid
SMILES: O=C1N(C=2NC(=O)NC(=O)C2N1)C
Compound: Hebevinoside XIII
SMILES: O([C@H]1[C@H]([C@]2([C@@]([C@@]3([C@](CC2)([C@@]4(C(=C[C@@H]3O)C([C@H](O[C@@H]5OC[C@@H](OC(=O)C)[C@H](OC(=O)C)C5O)CC4)(C)C)[H])C)[H])(C1)C)C)C(CCC=C(C)C)C)[C@@H]6O[C@H]([C@@H](OC(=O)C)[C@H](O)[C@@H]6O)COC(=O)C
Compound: Alpha-Amyrone
SMILES: O=C1C(C2C(C3C(C4(C(C5C(CC4)(CCC(C5C)C)C)=CC3)C)(CC2)C)(CC1)C)(C)C
Compound: Hebevinoside XIV
SMILES: O([C@H]1[C@H]([C@]2([C@@]([C@@]3([C@](CC2)([C@@]4(C(=C[C@@H]3O)C([C@H](O[C@@H]5OC[C@@H](OC(=O)C)[C@H](OC(=O)C)C5O)CC4)(C)C)[H])C)[H])(C1)C)C)C(CCC=C(C)C)C)[C@@H]6O[C@H]([C@@H](O)[C@H](O)[C@@H]6O)COC(=O)C
Compound: Annonsilin A
SMILES: O1C(C2OC(CC2)CCCCCCCCCC3=CC(OC3=O)C)CCC1C(O)CCC(O)C(O)CCCCCCCCCC
Compound: Lactariamide B
SMILES: OC(CCCCCCCCCCCCCCCC)C(=O)NC(C(O)/C=C/CC\C=C(\CCCCCCCCC)/C)CO
Compound: Arachidonyl carnitine
SMILES: O(C(C[N+](C)(C)C)CC([O-])=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC
Compound: Maltododecaose
SMILES: O([C@H]1[C@H](O)[C@@H](O)[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](O[C@@H]4CO)O[C@H]5[C@H](O)[C@@H](O)[C@H](O[C@@H]5CO)O[C@H]6[C@H](O)[C@@H](O)[C@H](O[C@@H]6CO)O)O[C@@H]3CO)O[C@@H]2CO)O[C@@H]1CO)[C@H]7O[C@@H]([C@@H](O[C@H]8O[C@@H]([C@@H](O[C@H]9O[C@@H]([C@@H](O[C@H]%10O[C@@H]([C@@H](O[C@H]%11O[C@@H]([C@@H](O[C@H]%12O[C@@H]([C@@H](O)[C@H](O)[C@H]%12O)CO)[C@H](O)[C@H]%11O)CO)[C@H](O)[C@H]%10O)CO)[C@H](O)[C@H]9O)CO)[C@H](O)[C@H]8O)CO)[C@H](O)[C@H]7O)CO
Compound: Basellasaponin A
SMILES: O([C@@H]1[C@]([C@]2([C@@]([C@@]3([C@]([C@]4(C([C@]5([C@@](CC4)(CCC(C5)(C)C)C(O[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O)CO)=O)[H])=CC3)C)(CC2)C)[H])(CC1)C)[H])(CO)C)[C@@H]7O[C@@H]([C@]8(O[C@](O)([C@H](O[C@@]8([C@H]7O)[H])OCC(O)=O)C(O)=O)[H])C(O)=O
Compound: Melilotoside C
SMILES: O(C1C(C2C(C3C(C4(C(C5C(CC4)(C(O)CC(C5)(C)C)C)=CC3)C)(CC2)C)(CC1)C)(CO)C)C6OCC(O)C(O)C6OC7OC(C(O)C(O)C7OC8OC(C(O)C(O)C8O)C)CO
Compound: Benzyl ethyl ether
SMILES: O(CC1=CC=CC=C1)CC
Compound: Momordin I
SMILES: O(C1C(C2C(C3C(C4(C(C5C(CC4)(CCC(C5)(C)C)C(O)=O)=CC3)C)(CC2)C)(CC1)C)(C)C)C6OC(C(O)C(OC7OCC(O)C(O)C7O)C6O)C(O)=O
Compound: N-(2R-Hydroxyhexadecanoyl)-2S-amino-9-methyl-4E,8E-octadecadiene-1,3R-diol
SMILES: OC(CCCCCCCCCCCCCC)C(=O)NC(C(O)/C=C/CC\C=C(\CCCCCCCCC)/C)CO
Compound: Carnocin U I49
SMILES: O(CCCCCCCC)C1=CC=C(C=C1)\C=N\C2=CC=C(C=C2)C#N
Compound: Neoacrimarine A
SMILES: O1C(CC(C2=C1C(C(C)(C)C=C)=C3OC(=O)C(=CC3=C2O)C(C)(C)C=C)C=4C=5NC6=C(C(=O)C5C(O)=CC4OC)C=CC(OC)=C6OC)(C)C
Compound: CDP-DG(20:4(5Z,8Z,11Z,14Z)/20:1(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)CCCCCCCCC/C=C\CCCCCCCC)COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)(O)=O)(O)=O
Compound: Oxytocin 1-8
SMILES: S1SC(N)C(=O)N[C@H](C(=O)N[C@@]([C@@H](CC)C)(C(=O)N[C@H](C(=O)NC(C(=O)N[C@@H](C(=O)N2[C@H](CCC2)C(=O)N[C@H](CC(C)C)C(O)=O)C1)CC(=O)N)CCC(=O)N)[H])CC3=CC=C(O)C=C3
Compound: Cer(d15:2(4E,6E)/20:0(2OH))
SMILES: OC(CCCCCCCCCCCCCCCCCC)C(=O)N[C@H]([C@H](O)\C=C\C=C\CCCCCCCC)CO
Compound: PC-M6
SMILES: O1[C@@]2(C(C3[C@@]([C@@]4([C@@](CC3)(CC5=C4NC=6C5=CC=CC6)[H])C)(CC2)C)=C[C@@H](O)[C@]1(C(O)(C)C)[H])[H]
Compound: Cer(d18:0/13:0)
SMILES: O[C@H](CCCCCCCCCCCCCCC)[C@@H](NC(=O)CCCCCCCCCCCC)CO
Compound: Phaseoloside E
SMILES: O(C1C(C2C(C3C(C4(C(C5C(C=C4)(CCC(C5)(C)C)C)C=C3)C)(CC2)C)(CC1)C)(CO)C)C6OC(C(O)C(OC7OCC(O)C(O)C7OC8OC(C(OC9OC(C(O)C(O)C9OC%10OC(C(OC%11OC(C(OC%12OC(C(O)C(O)C%12O)CO)C(O)C%11O)CO)C(O)C%10O)CO)COC%13OC(C(O)C(O)C%13O)C)C(O)C8O)CO)C6O)C(O)=O
Compound: Chinenoside II
SMILES: O1[C@@]2([C@@]([C@@]3([C@]([C@]4([C@@]([C@@]5([C@@](C(=O)C4)(C[C@@H](O[C@@H]6O[C@@H]([C@@H](O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)CO[C@H]8OC[C@@H](O)[C@@H](O)[C@@H]8O)CC5)[H])C)(CC3)[H])[H])(C2)[H])C)(C(=C1CC[C@H](CO[C@@H]9O[C@@H]([C@@H](O)[C@H](O)[C@H]9O)CO)C)C)[H])[H]
Compound: PIP(18:0/18:3(9Z,12Z,15Z))
SMILES: P(O[C@@H]1C(O)[C@H](OP(O)(O)=O)C(O)C(O)C1O)(OC[C@H](OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)COC(=O)CCCCCCCCCCCCCCCCC)(O)=O
Compound: Cis-4-Decenol
SMILES: OCCC/C=C\CCCCC
Compound: Prostaglandin D1 Alcohol
SMILES: O[C@@H]1[C@@H]([C@H](C(=O)C1)/C=C/[C@H](O)CCCCC)CCCCCCCO
Compound: CL(8:0/10:0/10:0/11:0)
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCC)COC(=O)CCCCCCCCC)(OC[C@@H](O)COP(OC[C@H](OC(=O)CCCCCCCCC)COC(=O)CCCCCCC)(O)=O)(O)=O
Compound: CL(i-13:0/i-24:0/i-13:0/18:2(9Z,11Z))
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCCC(C)C)(OCC(O)COP(OC[C@H](OC(=O)CCCCCCC\C=C/C=C\CCCCCC)COC(=O)CCCCCCCCCC(C)C)(O)=O)(O)=O
Compound: PS(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](N)C(O)=O)(O)=O
Compound: Cysteinyl-Serine
SMILES: SCC(N)C(=O)NC(CO)C(O)=O
Compound: PS(20:5(5Z,8Z,11Z,14Z,17Z)/24:0)
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCCCCCCCCCCCCCC)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: Suillusin
SMILES: O1[C@@]2([C@](C3=C1C=CC(O)=C3)(C(=O)C(O)=C2C4=CC(O)=C(O)C=C4)[H])C(OC)=O
Compound: Debenzoylzucchini factor B
SMILES: O(C1C(C2C(C=3C(C4(C(C5C(CC4)(CCC(C5)(CO)C)C)(CC3)C)C)=CC2)(CC1)C)(C)C)C(=O)C6=CC=C(N)C=C6
Compound: DG(16:1(9Z)/18:4(6Z,9Z,12Z,15Z)/0:0)
SMILES: O(C(=O)CCCCCCC/C=C\CCCCCC)C[C@@H](OC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC)CO
Compound: DG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/24:1(15Z)/0:0)
SMILES: O(C(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC)[C@H](COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)CO
Compound: Didesmethyl doxepin
SMILES: O1CC=2C(/C(/C=3C1=CC=CC3)=C\CCN)=CC=CC2
Compound: Diosgenin 3-[glucosyl-(1->4)-rhamnosyl-(1->4)-[rhamnosyl-(1->2)]-glucoside]
SMILES: O1C2C(C3(C(C4C(CC3)C5(C(=CC4)CC(OC6OC(C(OC7OC(C(OC8OC(C(O)C(O)C8O)CO)C(O)C7O)C)C(O)C6OC9OC(C(O)C(O)C9O)C)CO)CC5)C)C2)C)C(C1%10OCC(CC%10)C)C
Compound: Erythro-6,8-Tricosanediol
SMILES: OC(CCCCCCCCCCCCCCC)CC(O)CCCCC
Compound: Erythroskyrin
SMILES: O1C2C(OC(C2O)/C=C/C=C/C=C\C=C\C=C\C(\O)=C/3\C(=O)C(N(C3=O)C)C(C)C)CC1C
Compound: Etodolac acyl glucuronide
SMILES: O1C(C=2NC=3C(C2CC1)=CC=CC3CC)(CC(O[C@@H]4OC([C@@H](O)C(O)C4O)C(O)=O)=O)CC
Compound: Gluten exorphin B4
SMILES: O(N[C@@H](CC=1C=2C(NC1)=CC=CC2)C(O)=O)C(=O)CNOC(=O)CNOC(=O)[C@@H](N)CC3=CC=C(O)C=C3
Compound: Hebevinoside III
SMILES: O([C@H]1[C@@]([C@@]2([C@](C3[C@](CC2)([C@@]4(C(=C[C@H]3O)C(C(O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)CC4)(C)C)[H])C)(C1)C)C)([C@@H](CCC=C(C)C)C)[H])[C@@H]6O[C@@H]([C@@H](O)[C@@H](O)[C@H]6O)COC(=O)C
Compound: Hordatine A glucoside
SMILES: O1C(C(O)C(O)C(O)C1OC2=CC=C(C3OC4=C(C3C(=O)NCCCCN=C(N)N)C=C(C=C4O)/C=C\C(=O)NCCCCN=C(N)N)C=C2)CO
Compound: Islanditoxin
SMILES: ClC1C2N(CC1Cl)C(=O)C(NC(=O)C(NC(=O)C(NC(=O)CC(NC2=O)C3=CC=CC=C3)CC)CO)CO
Compound: Isoambrettolide
SMILES: O1CCCCCCC=CCCCCCCCC1=O
Compound: Kirenol
SMILES: O[C@H]1C[C@@]2([C@@]([C@@](C1)(CO)C)(CCC=3[C@]2(CC[C@@](C3)([C@@H](O)CO)C)[H])[H])C
Compound: Kudzusaponin SA2
SMILES: O(C1C(C2C(C3C(C4(C(C5C(CC4)(C(OC6OCC(O)C(O)C6O)C(O)C(C5)(C)C)C)=CC3)C)(CC2)C)(CC1)C)(CO)C)C7OC(C(O)C(O)C7OC8OC(C(O)C(O)C8O)CO)C(O)=O
Compound: Lepidiumsesterterpenol
SMILES: OC(CCC(CCCC(CCCC(O)(C)C)C)C)C(/C=C/CC(CC)C)C
Compound: Licoricesaponin E2
SMILES: O1[C@]2([C@]3([C@](C=4[C@]([C@]5([C@@]([C@@]6([C@@](CC5)(C([C@@H](O[C@@H]7O[C@@H]([C@@H](O)[C@H](O)[C@H]7O[C@@H]8O[C@@H]([C@@H](O)[C@H](O)[C@H]8O)C(O)=O)C(O)=O)CC6)(C)C)[H])C)(C(=O)C4)[H])C)(CC3)C)(C[C@](C2)(C1=O)C)[H])C)[H]
Compound: Malyngamide I
SMILES: Cl/C=C(\[C@@]12O[C@@]1(C[C@H](O)[C@@H](C2=O)C)[H])/CN(C)C(=O)CC/C=C/C[C@@H](OC)CCCCCCC
Compound: Methyl 4,8-decadienoate
SMILES: O(C(=O)CC\C=C\CC/C=C/C)C
Compound: Methyl-8-gingerol
SMILES: OC(CCCCCCC)CC(=O)CCC1=CC(OC)=C(OC)C=C1
Compound: MG(18:4(6Z,9Z,12Z,15Z)/0:0/0:0)
SMILES: O(C(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC)C[C@@H](O)CO
Compound: MG(20:3(8Z,11Z,14Z)/0:0/0:0)
SMILES: O(C(=O)CCCCCC/C=C\C/C=C\C/C=C\CCCCC)C[C@@H](O)CO
Compound: MG(a-13:0/0:0/0:0)[rac]
SMILES: O(C(=O)CCCCCCCCC(CC)C)C[C@H](O)CO
Compound: Monoanhydroescholtzxanthin
SMILES: O[C@@H]1CC(/C(/C(=C1)C)=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C/C(=C/C=C/C(=C/C=C\2/C(C=CC=C2C)(C)C)/C)/C)(C)C
Compound: N-(2-formyl-3-chlorophenyl)anthranilic acid
SMILES: ClC=1C(=C(NC=2C(=CC=CC2)C(O)=O)C=CC1)C=O
Compound: PA(15:0/20:3(5Z,8Z,11Z))
SMILES: P(OC[C@H](OC(=O)CCC/C=C\C/C=C\C/C=C\CCCCCCCC)COC(=O)CCCCCCCCCCCCCC)(O)(O)=O
Compound: PA(8:0/12:0)
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCC)COC(=O)CCCCCCC)(O)(O)=O
Compound: Pectenotoxin 3
SMILES: O1C23O[C@](C[C@]1(CC2)C=O)([C@]4(O[C@@]([C@@H](O)[C@]5(OC6(O[C@@](CCC6)([C@H](C(OC7C[C@](O[C@@]7(C=CC(=C[C@@H](C[C@@]8(O[C@@]3(CC8)[H])C)C)C)[H])([C@]9(OCC[C@H]([C@H]9O)C)O)[H])=O)C)[H])CC5)[H])(CC4=O)C)[H])[H]
Compound: Phytolaccoside F
SMILES: O(C1C(C2C(C3C(C4(C(C5C(CC4)(CCC(C5)(C)C(OC)=O)C(O)=O)=CC3)C)(CC2)C)(CC1)C)(CO)C)C6OCC(O)C(O)C6OC7OC(C(O)C(O)C7OC8OC(C(O)C(O)C8O)C)CO
Compound: Pinolenic Acid ethyl ester
SMILES: O(C(=O)CCC/C=C\CC/C=C\C/C=C\CCCCC)CC
Compound: PIP(18:0/18:1(11Z))
SMILES: P(O[C@@H]1C(O)[C@H](OP(O)(O)=O)C(O)C(O)C1O)(OC[C@H](OC(=O)CCCCCCCCC/C=C\CCCCCC)COC(=O)CCCCCCCCCCCCCCCCC)(O)=O
Compound: PIP(18:1(11Z)/18:0)
SMILES: P(O[C@@H]1C(O)[C@H](OP(O)(O)=O)C(O)C(O)C1O)(OC[C@H](OC(=O)CCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCC/C=C\CCCCCC)(O)=O
Compound: Pisumsaponin I
SMILES: O(C1C(C2C(C3C(C4(C(C5C(CC4)(C(OC(=O)CC(O)=O)CC(C5)(C)C)C)=CC3)C)(CC2)C)(CC1)C)(CO)C)C6OC(C(O)C(O)C6OC7OC(C(O)C(O)C7OC8OC(C(O)C(O)C8O)C)CO)C(O)=O
Compound: PS(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/22:1(13Z))
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCC/C=C\CCCCCCCC)COC(=O)CC/C=C\C/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: Spermic acid 1
SMILES: OC(=O)CCNCCCCNCCCN
Compound: Spinacetin 3-gentiobioside
SMILES: O1C([C@@H](O)C(O)C(O)[C@H]1OC2=C(OC3=C(C2=O)C(O)=C(OC)C(O)=C3)C4=CC(OC)=C(O)C=C4)CO[C@@H]5OC([C@@H](O)[C@H](O)C5O)CO
Compound: Squamosten A
SMILES: O1[C@](CC[C@@]1([C@H](O)CC/C=C\CCCCCCCCCC)[H])([C@H](O)CC[C@H](O)CCCCCCC[C@@H](O)CC2=C[C@@H](OC2=O)C)[H]
Compound: Stearidonic Acid ethyl ester
SMILES: O(C(=O)CCCCC=CCC=CCC=CCC=CCC)CC
Compound: Tetradec-2-enal
SMILES: O=CC=CCCCCCCCCCCC
Compound: Thymophthalein
SMILES: O1C(C=2C(=CC(O)=C(C2)C(C)C)C)(C=3C(=CC(O)=C(C3)C(C)C)C)C=4C(C1=O)=CC=CC4
Compound: Tragopogonsaponin Q
SMILES: OC1CC2(C3(C(C4(C(CC3)C(C(O)CC4)(C)C)C)CC=C2C5C1(CCC(C5)(C)C)C(OC6OCC(O)C(OC7OC(C(O)C(O)C7O)CO)C6OC(=O)/C=C/C8=CC=C(OC9OC(C(O)C(O)C9O)CO)C=C8)=O)C)C
Compound: Trigoneoside Xb
SMILES: O1C2C(C3(C(C4C(C5(C(CC4)CC(O[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O[C@@H]7O[C@H]([C@H](O)[C@@H](O)[C@H]7O)C)CO)C(O)C5)C)CC3)C2)C)C(C1(O)CCC(CO[C@@H]8O[C@@H]([C@@H](O)[C@H](O)[C@H]8O)CO)C)C
Compound: Unknown 370
SMILES: OC1(\C(\C(CC(O)C1)(C)C)=C/C(O)/C(/C)=C/C=C/C(/C)=C/C=C/C=C(/CC=C)\C)C
Compound: Yucalexin A19
SMILES: OC1(CC23C(C4(C(CC2)C(C(O)C(=O)C4)(C)C)C)CC1C=C3)C
Compound: glutaryl-L-carnitine-d6
SMILES: [C@H](OC(CCCC(=O)O)=O)(C[N+](C([2H])([2H])[2H])(C([2H])([2H])[2H])C)CC(=O)[O-]
Compound: hexanoyl-L-carnitine-d3
SMILES: [C@H](OC(CCCCC)=O)(C[N+](C([2H])([2H])[2H])(C)C)CC(=O)[O-]
Compound: octanoyl-L-carnitine-d3
SMILES: [C@H](OC(CCCCCCC)=O)(C[N+](C([2H])([2H])[2H])(C)C)CC(=O)[O-]
Compound: decanoyl-L-carnitine-d3
SMILES: [C@H](OC(CCCCCCCCC)=O)(C[N+](C([2H])([2H])[2H])(C)C)CC(=O)[O-]
Compound: dodecanoyl-L-carnitine-d3
SMILES: [C@H](OC(CCCCCCCCCCCC)=O)(C[N+](C([2H])([2H])[2H])(C)C)CC(=O)[O-]
Compound: tetradecanoyl-L-carnitine-d3
SMILES: [C@H](OC(CCCCCCCCCCCCC)=O)(C[N+](C([2H])([2H])[2H])(C)C)CC(=O)[O-]
Compound: 2-methyl-(2E)-pentenoate(1-)
SMILES: [O-]C(=O)\C(=C\CC)\C
Compound: 2-methyl-(2E)-pentenoyl-CoA(4-)
SMILES: [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)\C(=C\CC)\C)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O
Compound: alpha-D-Manp-(1->3)-[beta-D-Xylp-(1->2)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-[alpha-L-Fucp-(1->6)]-beta-D-GlcpNAc
SMILES: C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](O)[C@H](NC(C)=O)[C@@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O
Compound: alpha-L-Fucp-(1->3)-[alpha-L-Fucp-(1->6)]-{alpha-D-Manp-(1->3)-[beta-D-Xylp-(1->2)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)}-beta-D-GlcpNAc
SMILES: C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](O)[C@H](NC(C)=O)[C@@H](O[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O
Compound: alpha-L-Fucp-(1->3)-[alpha-L-Fucp-(1->6)]-{beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-[beta-D-Xylp-(1->2)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)}-beta-D-GlcpNAc
SMILES: C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](O)[C@H](NC(C)=O)[C@@H](O[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O
Compound: 2'-O-methyl-5-methyluridine
SMILES: CO[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cc(C)c(=O)[nH]c1=O
Compound: N-[2-(2,4-dichlorophenyl)cyclobutyl]-2-(trifluoromethyl)pyridine-3-carboxamide
SMILES: FC(F)(F)C1=NC=CC=C1C(=O)NC1CCC1C1=C(Cl)C=C(Cl)C=C1
Compound: (R,R)-cyclobutrifluram
SMILES: FC(F)(F)C1=NC=CC=C1C(=O)N[C@@H]1CC[C@@H]1C1=C(Cl)C=C(Cl)C=C1
Compound: (S,S)-cyclobutrifluram
SMILES: FC(F)(F)C1=NC=CC=C1C(=O)N[C@H]1CC[C@H]1C1=C(Cl)C=C(Cl)C=C1
Compound: metarylpicoxamid
SMILES: CCC(=O)OC1=C(N=CC=C1OC)C(=O)N[C@@H](C)C(=O)O[C@@H](C)[C@@H](C)C1=C(C)C=CC=C1
Compound: L-796,778
SMILES: CCCC[C@@H](NC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)NC1=CC=C(C=C1)[N+]([O-])=O)C(=O)N[C@@H](CCCCN)C(=O)OC
Compound: 1-O-alpha-D-glucopyranosyl-D-mannitol
SMILES: OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
Compound: (2xi)-6-O-alpha-D-glucopyranosyl-D-arabino-hexitol
SMILES: OCC(O)[C@@H](O)[C@H](O)[C@H](O)CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
Compound: 1-O-alpha-D-glucopyranosyl-D-mannitol dihydrate
SMILES: O.O.OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
Compound: beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->6)]-[beta-D-Xylp-(1->2)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-[alpha-L-Fucp-(1->3)]-[alpha-L-Fucp-(1->6)]-beta-D-GlcpNAc
SMILES: C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](O)[C@H](NC(C)=O)[C@@H](O[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O
Compound: 2'-O-methyluridine
SMILES: CO[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1ccc(=O)[nH]c1=O
Compound: beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-[beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)]-[beta-D-Xylp-(1->2)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-[alpha-L-Fucp-(1->3)]-[alpha-L-Fucp-(1->6)]-beta-D-GlcpNAc
SMILES: C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](O)[C@H](NC(C)=O)[C@@H](O[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O
Compound: beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-[beta-D-Xylp-(1->2)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc
SMILES: CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O
Compound: 1,2-Distearoyl phosphatidyl serine
SMILES: P(OC[C@H](OC(=O)CCC)COC(=O)CC)(OC[C@@H](N)C(O)=O)(O)=O
Compound: Colletotric acid
SMILES: O(C1=C(C(=C(C(OC)=C1C)C)C(OC2=C(C(=C(C(O)=C2)C(O)=O)C)C)=O)C)C(=O)C=3C(=CC(O)=CC3O)C
Compound: Colletotrichin
SMILES: O[C@@H]1[C@@]([C@@]2([C@]([C@H](C(CC2)=C)CC=3C(=O)C(=C(OC3OC)C)C(OC)=O)(CC1)C)[H])(CCC(O)(C)C)C
Compound: 3-Hydroxy-2-oxindole-3-acetyl-aspartic acid
SMILES: OC1(C=2C(NC1=O)=CC=CC2)CC(=O)N[C@@H](CC([O-])=O)C([O-])=O
Compound: N-Pyridoxyl-D-glutamic acid-5'-monophosphate
SMILES: P(OCC=1C(CN[C@H](CCC(O)=O)C(O)=O)=C(O)C(=NC1)C)(O)(O)=O
Compound: beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)-[alpha-D-Manp-(1->3)]-[beta-D-Xylp-(1->2)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc
SMILES: CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O
Compound: beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->6)]-[beta-D-Xylp-(1->2)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc
SMILES: CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O
Compound: beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-[beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-alpha-D-Manp-(1->6)]-[beta-D-Xylp-(1->2)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc
SMILES: CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O
Compound: 2'-O-methylcytidine
SMILES: CO[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1ccc(N)nc1=O
Compound: beta-D-GalpNAc-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-[beta-D-Xylp-(1->2)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc
SMILES: CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5NC(C)=O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O
Compound: beta-D-GalpNAc-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)-[alpha-D-Manp-(1->3)]-[beta-D-Xylp-(1->2)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc
SMILES: CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5NC(C)=O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O
Compound: beta-D-GalpNAc-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->6)]-[beta-D-Xylp-(1->2)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc
SMILES: CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5NC(C)=O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O
Compound: beta-D-GalpNAc-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-[beta-D-GalpNAc-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-alpha-D-Manp-(1->6)]-[beta-D-Xylp-(1->2)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc
SMILES: CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5NC(C)=O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5NC(C)=O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O
Compound: alpha-D-fructofuranose-beta-D-fructofuranose 2',1:2,3'-dianhydride
SMILES: [C@]12(O[C@@H]3[C@](O[C@@H]([C@H]3O)CO)(CO)OC1)O[C@H](CO)[C@H]([C@@H]2O)O
Compound: ascomycotin A
SMILES: COC(=O)C1=C2C(OCC3=C2O[C@H](C)CC3=O)=C(O)C(OC)=C1
Compound: chaetocyclinone B
SMILES: COC(=O)C1=C2C(=O)C3=C(OC2=C(O)C(OC)=C1)C=C(C)OC3
Compound: Methyl Hexacosanoate
SMILES: O(C(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)C
Compound: 6-Galloylglucose
SMILES: O[C@H]([C@H](O)C(O)C(=O)C1=CC(O)=C(O)C(O)=C1)[C@H](O)[C@@H](O)C=O
Compound: 2'-O-methylguanosine
SMILES: CO[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c1nc(N)[nH]c2=O
Compound: Octacosanoic acid methyl ester
SMILES: O(C(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCC)C
Compound: 6,7-Dihydro-2,3-dimethyl-5H-cyclopentapyrazine
SMILES: N1=C2CCCC2=NC(=C1C)C
Compound: Cholestane-3,5,6-triol
SMILES: OC12[C@@]([C@@]3([C@]([C@]4([C@@]([C@](CC4)([C@@H](CCCC(C)C)C)[H])(CC3)C)[H])(CC1O)[H])[H])(CCC(O)C2)C
Compound: 2,3-Dimethyl-5-(2-propenyl)pyrazine
SMILES: N1=C(C(=NC=C1CC=C)C)C
Compound: Artomunoxanthentrione epoxide
SMILES: O1C23C4OC5=C(C(=O)C14C=C(C2C(=O)C(OC)=CC3=O)C(C)=C)C(O)=CC=6OC(C=CC56)(C)C
Compound: 2,5-Dimethyl-3-propylpyrazine
SMILES: N1=C(CCC)C(=NC=C1C)C
Compound: 4-Glucogallic acid
SMILES: O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=C(O)C=C(C=C2O)C(O)=O)CO
Compound: (+)-2,3-Dihydro-3-methyl-1H-pyrrole
SMILES: N1CC(C=C1)C
Compound: 4-Methoxybenzyl O-(2-sulfoglucoside)
SMILES: S(OC1C(O)C(O)C(OC1OCC2=CC=C(OC)C=C2)CO)(O)(=O)=O
Compound: 5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromen-4-one
SMILES: O1C(C(O)C(O)C(O)C1CO)C=2C=3OC(=CC(=O)C3C(O)=CC2O)C4=CC=C(O)C=C4
Compound: 2-Propylfuran
SMILES: O1C(CCC)=CC=C1
Compound: Garcimangosone B
SMILES: O1C(CCC=2C1=C(OC)C=C3OC=4C(C(=O)C23)=C(O)C5=C(OC(C=C5)(C)C)C4)(C)C
Compound: Trimethylpropylpyrazine
SMILES: N1=C(CCC)C(=NC(=C1C)C)C
Compound: 3-(1-Pyrrolidinyl)-2-butanone
SMILES: O=C(C(N1CCCC1)C)C
Compound: 2,6-Diethylpyrazine
SMILES: N1=C(CC)C=NC=C1CC
Compound: 17-Hydroxy-9,11,13,15-octadecatetraynoic acid
SMILES: OC(=O)CCCCCCCC#CC#CC#CC#CC(O)C
Compound: Cysteinyl-Isoleucine
SMILES: SCC(N)C(=O)NC(C(CC)C)C(O)=O
Compound: Benzyl methyl sulfide
SMILES: S(CC1=CC=CC=C1)C
Compound: 4,5-Dimethyloxazole
SMILES: O1C(=C(N=C1)C)C
Compound: 2'-O-methylpseudouridine
SMILES: CO[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1c1c[nH]c(=O)[nH]c1=O
Compound: Thujyl 19-trachylobanoate
SMILES: O(C1(C2C(C2)(CC1)C(C)C)C)C(=O)C3(C4C(C5C6(CC7(C(C7C5)C6)C)CC4)(CCC3)C)C
Compound: 4-(4-Methyl-3-pentenyl)-3-cyclohexene-1-carboxaldehyde
SMILES: O=CC1CCC(=CC1)CCC=C(C)C
Compound: 8-Hydroxycarteolol
SMILES: O(CC(O)CNC(C)(C)C)C1=C2CCC(=O)NC2=C(O)C=C1
Compound: PE(22:5(4Z,7Z,10Z,13Z,16Z)/14:0)
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCCCC)COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC)(OCCN)(O)=O
Compound: 2-Amino-1,7,9-trimethylimidazo[4,5-g]quinoxaline
SMILES: N1(C=2C(=C3N=C(C=NC3=CC2N=C1N)C)C)C
Compound: Bismurrayaquinone A
SMILES: O=C1C(C2=C(C(=O)C3=C(NC=4C3=CC=CC4)C2=O)C)=C(C(=O)C5=C1NC=6C5=CC=CC6)C
Compound: (E,E)-4,4''-Bi(N-4-hydroxycinnamoylserotonin)
SMILES: OC1=C(C=2C(CCNC(=O)/C=C/C3=CC=C(O)C=C3)=CNC2C=C1)C=4C=5C(CCNC(=O)/C=C/C6=CC=C(O)C=C6)=CNC5C=CC4O
Compound: 3-Epidemissidine
SMILES: OC1CC2C(C3C(C4C(C5C(N6C(C5C)CCC(C6)C)C4)(CC3)C)CC2)(CC1)C
Compound: PE(18:3(6Z,9Z,12Z)/15:0)
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCCCCC)COC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC)(OCCN)(O)=O
Compound: PE(P-18:1(11Z)/18:4(6Z,9Z,12Z,15Z))
SMILES: P(OC[C@H](OC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC)CO/C=C\CCCCCCCC/C=C\CCCCCC)(OCCN)(O)=O
Compound: 2'-alpha-mannosyl-L-tryptophan
SMILES: O1[C@@H]([C@H]([C@H]([C@@H]([C@H]1CO)O)O)O)C2=C(C3=C(N2)C=CC=C3)C[C@@H](C(=O)O)N
Compound: 5-Methyl-2,5-di-1-pyrrolidinyl-2-cyclopenten-1-one
SMILES: O=C1C(N2CCCC2)(CC=C1N3CCCC3)C
Compound: PC(15:0/P-18:1(9Z))
SMILES: P(OCC[N+](C)(C)C)(OCC(O/C=C\CCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCCCCCCCCC)([O-])=O
Compound: Epomusenin A
SMILES: O1C(C1CC/C=C\CCCCCCCCCCCC)CCCCCCCCCCCCCCC2=CC(OC2=O)C
Compound: Rutaretin
SMILES: O1[C@](C(O)(C)C)(CC2=C1C(O)=C3OC(=O)C=CC3=C2)[H]
Compound: 4-Methoxy-5-(3,7,11,15-tetramethyl-2,6,10,14-hexadecatetraenyl)-1,3-benzenediol
SMILES: O(C1=C(C\C=C(\CC\C=C(\CC\C=C(\CCC=C(C)C)/C)/C)/C)C=C(O)C=C1O)C
Compound: PS(16:1(9Z)/16:1(9Z))
SMILES: P(OC[C@H](OC(=O)CCCCCCC/C=C\CCCCCC)COC(=O)CCCCCCC/C=C\CCCCCC)(OC[C@H](N)C(O)=O)(O)=O
Compound: DG(18:4(6Z,9Z,12Z,15Z)/14:1(9Z)/0:0)
SMILES: O(C(=O)CCCCCCC/C=C\CCCC)[C@H](COC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC)CO
Compound: PE(15:0/16:0)
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCC)(OCCN)(O)=O
Compound: 2-Acetyloxazole
SMILES: O1C(=NC=C1)C(=O)C
Compound: Hericene C
SMILES: O(C(=O)CCCCCCCCCCCCCCCCC)CC=1C(=C(O)C(C/C=C(/CCC=C(C)C)\C)=C(OC)C1)C=O
Compound: BL III
SMILES: O1C2=C(C=3C1=CC(O)=C(O)C3)C(OC(=O)C)=C(OC(=O)C)C(=C2OC(=O)C)C4=CC=C(OC(=O)C)C=C4
Compound: PC(P-18:1(9Z)/14:1(9Z))
SMILES: P(OCC[N+](C)(C)C)(OCC(OC(=O)CCCCCCC/C=C\CCCC)CO/C=C\CCCCCC/C=C\CCCCCCCC)([O-])=O
Compound: PC(14:0/P-16:0)
SMILES: P(OCC[N+](C)(C)C)(OCC(O/C=C\CCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCC)([O-])=O
Compound: PS(15:0/18:2(9Z,12Z))
SMILES: P(OC[C@H](OC(=O)CCCCCCC/C=C\C/C=C\CCCCC)COC(=O)CCCCCCCCCCCCCC)(OC[C@H](N)C(O)=O)(O)=O
Compound: 1,1'-(1,4-Dihydro-4-nonyl-3,5-pyridinediyl)bis[1-decanone]
SMILES: O=C(C=1C(CCCCCCCCC)C(C(=O)CCCCCCCCC)=CNC1)CCCCCCCCC
Compound: Serylcysteine
SMILES: SCC(NC(=O)C(N)CO)C(O)=O
Compound: Faradiol laurate
SMILES: OC1CC2(C3(C(C4(C(CC3)C(C(OC(=O)CCCCCCCCCCC)CC4)(C)C)C)CCC2C5C1(CC=C(C5C)C)C)C)C
Compound: PE(P-16:0/14:0)
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCCCC)CO/C=C\CCCCCCCCCCCCCC)(OCCN)(O)=O
Compound: PE(P-18:1(11Z)/14:1(9Z))
SMILES: P(OC[C@H](OC(=O)CCCCCCC/C=C\CCCC)CO/C=C\CCCCCCCC/C=C\CCCCCC)(OCCN)(O)=O
Compound: 4-Methyl-2-pentyl-5-propyloxazole
SMILES: O1C(=NC(=C1CCC)C)CCCCC
Compound: PC(P-18:1(9Z)/15:0)
SMILES: P(OCC[N+](C)(C)C)(OCC(OC(=O)CCCCCCCCCCCCCC)CO/C=C\CCCCCC/C=C\CCCCCCCC)([O-])=O
Compound: PE(P-16:0/14:1(9Z))
SMILES: P(OC[C@H](OC(=O)CCCCCCC/C=C\CCCC)CO/C=C\CCCCCCCCCCCCCC)(OCCN)(O)=O
Compound: PE(16:0/14:0)
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC)(OCCN)(O)=O
Compound: PE(P-16:0/15:0)
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCCCCC)CO/C=C\CCCCCCCCCCCCCC)(OCCN)(O)=O
Compound: PE(P-18:1(9Z)/18:1(9Z))
SMILES: P(OC[C@H](OC(=O)CCCCCCC/C=C\CCCCCCCC)CO/C=C\CCCCCC/C=C\CCCCCCCC)(OCCN)(O)=O
Compound: (13R,14R)-8-Labdene-13,14,15-triol
SMILES: OC(CCC=1C2(C(C(CCC2)(C)C)CCC1C)C)(C(O)CO)C
Compound: chaetocyclinone A
SMILES: COC1OC(C)=CC2=C1C(=O)C1=C(C=C(OC)C(O)=C1O2)C(=O)OC
Compound: chaetocyclinone C
SMILES: COC(=O)C1=CC(OC)=C(O)C2=C1C(=O)C(=CO2)C1=C(C(C)=O)C2=C(C=C1C(C)=O)C(=O)C1=C(O2)C(O)=C(OC)C=C1C(=O)OC
Compound: trans-4-coumaroyl-AMP(1-)
SMILES: N1(C2=C(C(=NC=N2)N)N=C1)[C@@H]3O[C@H](COP([O-])(OC(=O)/C=C/C4=CC=C(C=C4)O)=O)[C@H]([C@H]3O)O
Compound: trans-caffeoyl-AMP(1-)
SMILES: N1(C2=C(C(=NC=N2)N)N=C1)[C@@H]3O[C@H](COP([O-])(OC(=O)/C=C/C4=CC=C(C(=C4)O)O)=O)[C@H]([C@H]3O)O
Compound: trans-feruloyl-AMP(1-)
SMILES: N1(C2=C(C(=NC=N2)N)N=C1)[C@@H]3O[C@H](COP([O-])(OC(=O)/C=C/C4=CC=C(C(=C4)OC)O)=O)[C@H]([C@H]3O)O
Compound: anisotanol A
SMILES: [H][C@]12C[C@]([H])(C[C@]11[C@H](C)[C@@H](O)[C@H](O)C[C@]21[H])[C@@H](C)CO
Compound: anisotanol B
SMILES: [H][C@]12C[C@](O)(C[C@]11[C@H](C)[C@@H](O)[C@H](O)C[C@]21[H])C(C)=C
Compound: anisotanol C
SMILES: [H][C@]12C[C@]([H])(C[C@]11[C@H](C)[C@@H](O)[C@H](O)C[C@]21[H])C(=C)CO
Compound: anisotanol D
SMILES: [H][C@]12C\C(C[C@]11[C@H](C)[C@@H](O)[C@H](O)C[C@]21[H])=C(\C)CO
Compound: westerdijkin A
SMILES: COC(=O)CC1=CC=C(OCC(O)C(C)=C)C=C1
Compound: sydoxanthone C
SMILES: COC(=O)C1=C(C=CC2=C1C(=O)C1=C(O2)C=C(CO)C=C1O)S(C)=O
Compound: acremolin B
SMILES: CC(C)C1=CN2C(=N1)N(C)C(=O)C1=C2N(C)C=N1
Compound: secoxyloganin(1-)
SMILES: COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](C=C)[C@@H]1CC([O-])=O
Compound: 1,6-dihydroxyphenazine
SMILES: OC1=CC=CC2=NC3=C(C=CC=C3O)N=C12
Compound: 1-hydroxy-6-methoxyphenazine
SMILES: COC1=C2N=C3C=CC=C(O)C3=NC2=CC=C1
Compound: 1,6-dimethoxyphenazine
SMILES: COC1=CC=CC2=NC3=C(C=CC=C3OC)N=C12
Compound: 1-hydroxy-6-methoxyphenazine N(10)-oxide(1-)
SMILES: C=1C=C2C(=C(C1)OC)N=C3C(C(=CC=C3)[O-])=[N+]2[O-]
Compound: 1,6-dimethoxyphenazine N(5)-oxide
SMILES: COC1=CC=CC2=NC3=C(OC)C=CC=C3[N+]([O-])=C12
Compound: E64 zwitterion
SMILES: O1[C@@H]([C@H]1C([O-])=O)C(=O)N[C@H](C(=O)NCCCCNC(N)=[NH2+])CC(C)C
Compound: 1,6-dihydroxyphenazine N(5)-oxide(1-)
SMILES: C=1C=C2C(=C(C1)O)N=C3C(C(=CC=C3)[O-])=[N+]2[O-]
Compound: 1,6-dihydroxyphenazine N(5),N(10)-dioxide(2-)
SMILES: C=1C=C2C(=C(C1)[O-])[N+](=C3C(C(=CC=C3)[O-])=[N+]2[O-])[O-]
Compound: 1-hydroxy-6-methoxyphenazine N(5),N(10)-dioxide(1-)
SMILES: C=1C=C2C(=C(C1)OC)[N+](=C3C(C(=CC=C3)[O-])=[N+]2[O-])[O-]
Compound: 1,6-dimethoxyphenazine N(5),N(10)-dioxide
SMILES: COC1=CC=CC2=[N+]([O-])C3=C(OC)C=CC=C3[N+]([O-])=C12
Compound: 8-hydroxyquinoline N-oxide
SMILES: OC1=CC=CC2=C1[N+]([O-])=CC=C2
Compound: O-methyltyrosine
SMILES: COC1=CC=C(CC(N)C(O)=O)C=C1
Compound: 2,4-dihydroxypyrimidine-5-carboxylic acid
SMILES: OC(=O)C1=CN=C(O)N=C1O
Compound: O-methyl-D-tyrosine
SMILES: COC1=CC=C(C[C@@H](N)C(O)=O)C=C1
Compound: quinacillin
SMILES: [H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C1=C(N=C2C=CC=CC2=N1)C(O)=O)C(O)=O
Compound: cefaloram
SMILES: [H][C@]12SCC(COC(C)=O)=C(N1C(=O)[C@H]2NC(=O)CC1=CC=CC=C1)C(O)=O
Compound: erysodine
SMILES: CO[C@@H]1C[C@]23N(CC=C2C=C1)CCC1=C3C=C(OC)C(O)=C1
Compound: 3-oxo-chol-4-ene-(22R)-hydroxy-24-oyl-CoA(4-)
SMILES: C(C[C@H]([C@]([C@@]1([C@]2(CC[C@@]3([C@]4(CCC(C=C4CC[C@]3([C@@]2(CC1)[H])[H])=O)C)[H])C)[H])(C)[H])O)(=O)SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]5O[C@@H](N6C7=C(C(=NC=N7)N)N=C6)[C@@H]([C@@H]5OP([O-])([O-])=O)O)(=O)[O-])(=O)[O-])(C)C)O)=O
Compound: (3R,7R)-1,3,7-Octanetriol
SMILES: O[C@H](CCC[C@H](O)C)CCO
Compound: Isorhamnetin 3-(3'',6''-di-p-coumarylglucoside)
SMILES: O1[C@@H]([C@@H](O)C(OC(=O)/C=C/C2=CC=C(O)C=C2)C(O)[C@@H]1OC3=C(OC=4C(C3=O)=C(O)C=C(O)C4)C5=CC(OC)=C(O)C=C5)COC(=O)/C=C/C6=CC=C(O)C=C6
Compound: 1,2,4-trithiolane
SMILES: S1CSSC1
Compound: Quercetin 3-(3'',6''-di-p-coumarylglucoside)
SMILES: O1[C@@H]([C@@H](O)C(OC(=O)/C=C/C2=CC=C(O)C=C2)C(O)[C@@H]1OC3=C(OC=4C(C3=O)=C(O)C=C(O)C4)C5=CC(O)=C(O)C=C5)COC(=O)/C=C/C6=CC=C(O)C=C6
Compound: Quercetin 7-glucuronoside 3-sophoroside
SMILES: O(C1C(O)C(O)C(OC1OC2=C(OC=3C(C2=O)=C(O)C=C(OC4OC(C(O)C(O)C4O)C(O)=O)C3)C5=CC(O)=C(O)C=C5)CO)C6OC(C(O)C(O)C6O)CO
Compound: 17-OCTADECEN-14-YN-1-OL
SMILES: OCCCCCCCCCCCCCC#CCC=C
Compound: 1-chloro-1-fluoroethene
SMILES: ClC(F)=C
Compound: (2b,3b)-Dihydroxy-30-nor-12,20(29)-oleanadiene-28-glucopyranosyloxy-23-oic acid 3-glucuronide
SMILES: O(C1C(C2C(C3C(C4(C(C5C(CC4)(CCC(C5)=C)C(OC6OC(C(O)C(O)C6O)CO)=O)=CC3)C)(CC2)C)(CC1O)C)(C)C(O)=O)C7OC(C(O)C(O)C7O)C(O)=O
Compound: 3-(2-(Diethylamino)ethyl)-5-phenylisoxazole citrate
SMILES: O1N=C(CC[NH+](CC)CC)C=C1C2=CC=CC=C2.OC(CC(O)=O)(CC(O)=O)C([O-])=O
Compound: 1,5-Dihydroxy-4,8-bis(hydroxy(hydroxymethyl)amino)anthraquinone
SMILES: O=C1C=2C(C(=O)C=3C1=C(O)C=CC3N(O)CO)=C(O)C=CC2N(O)CO
Compound: 4-methylsulfanylbutan-1-amine
SMILES: S(CCCCN)C
Compound: 11-OXOURSOLIC ACID ACETATE
SMILES: O([C@@H]1C([C@]2([C@@]([C@@]3([C@]([C@]4(C([C@]5([C@@](CC4)(CC[C@H]([C@@H]5C)C)C(O)=O)[H])=CC3=O)C)(CC2)C)[H])(CC1)C)[H])(C)C)C(=O)C
Compound: 5'-(N-methylcarboxamido)-N(6)-benzyladenosine
SMILES: O1[C@@H](N2C3=NC=NC(NCC4=CC=CC=C4)=C3N=C2)[C@H](O)[C@H](O)[C@H]1C(=O)NC
Compound: 2'-C-Methylmyricetin 3-rhamnoside 5'-gallate
SMILES: O1C(C(O)C(O)C(O)C1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C=4C(=C(O)C(O)=C(OC(=O)C5=CC(O)=C(O)C(O)=C5)C4)C)C
Compound: 5-fluoro-2-thiocytosine
SMILES: S=C1NC(N)=C(F)C=N1
Compound: 3,4-Dihydroxyrottlerin
SMILES: O1C(C=CC=2C1=C(C(O)=C(CC=3C(O)=C(C(O)=C(C3O)C(=O)C)C)C2O)C(=O)/C=C/C4=CC(O)=C(O)C=C4)(C)C
Compound: Acetyl chloride-d3
SMILES: ClC(=O)C([2H])([2H])[2H]
Compound: 3,5-DINITRO-N-(1-METHYL-3-(1,2,3,4-TETRAHYDRO-9-CARBAZOLYL)PROPYL)BENZAMIDE
SMILES: O=C(NC(CCN1C2=C(CCCC2)C=3C1=CC=CC3)C)C4=CC([N+]([O-])=O)=CC([N+]([O-])=O)=C4
Compound: allyl isocyanate
SMILES: O=C=NCC=C
Compound: 3-propylphosphoenolpyruvate
SMILES: P(OC(=CCCC)C([O-])=O)([O-])([O-])=O
Compound: alterporriol E
SMILES: O[C@@]1([C@H](O)[C@@H](O)C2=C([C@H]1O)C(=O)C3=C(C2=O)C(O)=CC(OC)=C3C=4C=5C(=O)C=6[C@@H](O)[C@](O)([C@H](O)[C@@H](O)C6C(=O)C5C(O)=CC4OC)C)C
Compound: Beryllium fluoride oxide
SMILES: [F-].[F-].[OH-].[Be+2].[Be+2]
Compound: Acid orange 7
SMILES: S([O-])(=O)(=O)C1=CC=C(\N=N\C=2C=3C(C=CC2O)=CC=CC3)C=C1.[Na+]
Compound: bromoacetate
SMILES: BrCC([O-])=O
Compound: Artemetin 5-glucosyl-(1->4)-rhamnoside
SMILES: O([C@@H]1[C@H](O)C(O)[C@@H](OC1C)OC2=C3C(OC(=C(OC)C3=O)C4=CC(OC)=C(OC)C=C4)=CC(OC)=C2OC)[C@@H]5OC([C@@H](O)[C@H](O)C5O)CO
Compound: Carbamyl chloride
SMILES: ClC(=O)N
Compound: Artonin R
SMILES: O1C2=C3C(C(O)(CC3=O)C(OC)=O)=C(C=C2C(=O)C4=C1C(=C5OC(C=CC5=C4O)(C)C)/C=C/C(OO)(C)C)C(C)=C
Compound: Carbonofluoridimidothioicacid
SMILES: S=C(F)N
Compound: carebastine
SMILES: O(C1CCN(CC1)CCCC(=O)C2=CC=C(C(C)(C)C(O)=O)C=C2)C(C3=CC=CC=C3)C4=CC=CC=C4
Compound: Chloromethyl thiocyanate
SMILES: ClCSC#N
Compound: deuterio 3,3-dideuterio-2-fluoroprop-2-enoate
SMILES: FC(C(O[2H])=O)=C([2H])[2H]
Compound: Cirsimarin
SMILES: O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=CC=C(C=C2)C=3OC=4C(C(=O)C3)=C(O)C(OC)=C(OC)C4)CO
Compound: disodium ethene-1,1-diolate
SMILES: [Na+].[Na+].[O-]C([O-])=C
Compound: Conessine dihydrobromide
SMILES: Br.Br.N1(C[C@@]23[C@]([C@]4([C@](CC2)([C@@]5(C(=CC4)C[C@@H](N(C)C)CC5)C)[H])[H])(CC[C@@]3([C@@H]1C)[H])[H])C
Compound: Ethyl N-oxidocarbamate
SMILES: O(CC)C(=O)N[O-]
Compound: Cyanidin 3-(6''-(E)-caffeylsambubioside)
SMILES: O(C1C(O)[C@H](O)C(O[C@H]1OC=2C(=[O+]C=3C(C2)=C(O)C=C(O)C3)C4=CC(O)=C(O)C=C4)COC(=O)/C=C/C5=CC(O)=C(O)C=C5)[C@@H]6OC[C@@H](O)C(O)[C@H]6O
Compound: eupatolin
SMILES: O1[C@H]([C@H](O)[C@@H](O)[C@@H](O)[C@@H]1OC2=C(OC=3C(C2=O)=C(O)C(OC)=C(OC)C3)C4=CC(O)=C(O)C=C4)C
Compound: Dorsilurin D
SMILES: O1C2=C(CC(O)C(C)=C)C(O)=C(C(O)=C2C(=O)C(=C1C3=C(O)C=C(O)C=C3)CC=C(C)C)CC=C(C)C
Compound: eupatolitin 3-glucoside
SMILES: O1[C@@H]([C@@H](O)C(O)C(O)[C@H]1OC2=C(OC=3C(C2=O)=C(O)C(OC)=C(OC)C3)C4=CC(O)=C(O)C=C4)CO
Compound: Isodigeranyl
SMILES: C(CCC=C(C)C)(C/C=C(/CCC=C(C)C)\C)(C)C=C
Compound: Gentiocyanin A
SMILES: O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC=2C3=CC(O[C@@H]4OC([C@@H](O)C(O)C4O)CO)=C([O+]=C3C=C(O)C2)C5=CC(O)=C(O)C=C5)COC(=O)/C=C/C6=CC(O)=C(O)C=C6
Compound: Isorhamnetin-3-Glucoside-4'-Glucoside
SMILES: O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(OC)=C(O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)CO)C=C4)CO
Compound: Gibberellin A1 glucosyl ester
SMILES: O1[C@]23[C@]4([C@@]5([C@H]([C@@]2([C@@]([C@@H](O)CC3)(C1=O)C)[H])C(O[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O)CO)=O)C[C@@](O)(CC4)C(C5)=C)[H]
Compound: Kaempferol-3-Glucoside-2''-p-coumaroyl
SMILES: O1[C@@H]([C@@H](O)[C@H](O)[C@@H](OC(=O)/C=C/C2=CC=C(O)C=C2)[C@@H]1OC3=C(OC=4C(C3=O)=C(O)C=C(O)C4)C5=CC=C(O)C=C5)CO
Compound: Gossypetin 3-sophoroside-8-glucoside
SMILES: O(C1C(O)[C@H](O)C(O[C@H]1OC2=C(OC=3C(O[C@@H]4OC([C@@H](O)[C@H](O)C4O)CO)=C(O)C=C(O)C3C2=O)C5=CC(O)=C(O)C=C5)CO)[C@@H]6OC([C@@H](O)C(O)[C@H]6O)CO
Compound: lacinilene C
SMILES: O[C@@]1(C2=C(C(C(C)C)=CC1=O)C=C(C(O)=C2)C)C
Compound: Hibiscitrin
SMILES: O1C(C(O)C(O)C(O)C1OC2=C(OC3=C(C2=O)C(O)=CC(O)=C3O)C4=CC(O)=C(O)C(O)=C4)CO
Compound: Malvidin-3-O-(6-p-coumaroyl)glucoside
SMILES: O1[C@H]([C@H](O)[C@@H](O)[C@H](O)[C@H]1OC=2C(=[O+]C=3C(C2)=C(O)C=C(O)C3)C4=CC(OC)=C(O)C(OC)=C4)COC(=O)/C=C/C5=CC=C(O)C=C5
Compound: Isorhamnetin 3-glucosyl-(1->2)-galactoside-7-glucoside
SMILES: O(C1C(O)[C@@H](O)C(O[C@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O[C@@H]4OC([C@@H](O)[C@H](O)C4O)CO)C3)C5=CC(OC)=C(O)C=C5)CO)[C@@H]6OC([C@@H](O)C(O)[C@H]6O)CO
Compound: Methylhydrazine hydrochloride
SMILES: Cl.N(N)C
Compound: Kaempferol 3-(3''-p-coumarylglucoside)
SMILES: O1C([C@@H](O)C(OC(=O)/C=C/C2=CC=C(O)C=C2)[C@@H](O)[C@@H]1OC3=C(OC=4C(C3=O)=C(O)C=C(O)C4)C5=CC=C(O)C=C5)CO
Compound: Myricetin 3-arabinoside
SMILES: O1[C@@H](OC2=C(OC=3C(C2=O)=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: Laricitrin 3,7,5'-triglucoside
SMILES: O1C([C@@H](O)C(O)C(O)[C@@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O[C@@H]4O[C@H]([C@@H](O)C(O)C4O)CO)C3)C=5C=C(O[C@@H]6OC([C@@H](O)C(O)C6O)CO)C(O)=C(OC)C5)CO
Compound: N-BENZYLIDENEMETHYLAMINE
SMILES: N(=C/C1=CC=CC=C1)\C
Compound: Malvidin 3-diglucoside
SMILES: O(C1C(O)[C@H](O)C(O[C@H]1OC=2C(=[O+]C=3C(C2)=C(O)C=C(O)C3)C4=CC(OC)=C(O)C(OC)=C4)CO)[C@@H]5OC([C@@H](O)C(O)[C@H]5O)CO
Compound: patulitrin
SMILES: O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=C(OC)C(O)=C3C(OC(=C(O)C3=O)C4=CC(O)=C(O)C=C4)=C2)CO
Compound: Myricetin 3,3'-digalactoside
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]5OC([C@H](O)[C@H](O)C5O)CO)C(O)=C(O)C4)CO
Compound: Peonidin 3-(6''-caffeylgucoside)
SMILES: O1C([C@@H](O)C(O)C(O)[C@@H]1OC=2C(=[O+]C=3C(C2)=C(O)C=C(O)C3)C4=CC(OC)=C(O)C=C4)COC(=O)/C=C/C5=CC(O)=C(O)C=C5
Compound: N-alpha-(4-amino-4-deoxy-N(10)-methylpteroyl)-N(delta)-(5-(N,N-dimethylamino)-1-naphthalenesulfonyl)ornithine
SMILES: S(=O)(=O)(NCCC[C@H](NC(=O)C1=CC=C(N(CC=2N=C3C(=NC2)N=C(N=C3N)N)C)C=C1)C(O)=O)C=4C5=C(C(N(C)C)=CC=C5)C=CC4
Compound: Pyrithioxin dihydrochloride
SMILES: Cl.Cl.S(SCC=1C(=C(O)C(=NC1)C)CO)CC=2C(=C(O)C(=NC2)C)CO
Compound: Olitoriusin
SMILES: OC12C3C(C4(C(O)(CC3)CC(OC5OC(C(OC6OC(C(O)C(O)C6O)COC7OC(C(O)C(O)C7O)CO)C(O)C5)C)CC4)C=O)CCC1(C(CC2)C=8COC(=O)C8)C
Compound: Quercetin 3-(6''-ferulylglucoside)
SMILES: O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(O)=C(O)C=C4)COC(=O)/C=C/C5=CC(OC)=C(O)C=C5
Compound: Petunidin 3-(6''-p-coumaroyl-glucoside)
SMILES: O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)C1OC=2C(=[O+]C=3C(C2)=C(O)C=C(O)C3)C=4C=C(OC)C(O)=C(O)C4)COC(=O)/C=C/C5=CC=C(O)C=C5
Compound: robustaquinone A
SMILES: O(C1=C2C(C(=O)C=3C(C2=O)=C([O-])C(=CC3O)C)=CC(OC)=C1O)C
Compound: Phosphatidylinositol lyso 16:0
SMILES: P(OC1[C@H](O)[C@@H](O)C(O)[C@@H](O)[C@H]1O)(OCC(OC(=O)CCCCCCCCCCCCCCC)CO)(O)=O
Compound: triallylamine
SMILES: N(CC=C)(CC=C)CC=C