MonarchInit/C3PO huggingface dataset:
Compound: 6,7-Dihydroxy-1,1-dimethyl-N-ethyl-1,2,3,4-tetrahydroisoquinoline
SMILES: OC=1C=C2C(N(CCC2=CC1O)CC)(C)C
Compound: 6,7-Dihydroxy-1-methyl-N-(6'-fructopyranosyl)-1,2,3,4-tetrahydroisoquinoline
SMILES: O1[C@@](N2[C@H](C=3C(CC2)=CC(O)=C(O)C3)C)([C@@H](O)[C@H](O)[C@H](O)C1)CO
Compound: 6alpha-Methyl-2alpha,6beta-dihydroxymethylbicyclo[3.1.1]heptane
SMILES: OC[C@]1([C@]2(C[C@@]1(CCC2CO)[H])[H])C
Compound: 6-Epiangustifolin
SMILES: O1[C@@H](OC)[C@]2([C@]3([C@]4([C@]5(C[C@@](C[C@H]4O)(C(C5=O)=C)[H])C(OC3)=O)[H])CCC[C@]2(C1)C)[H]
Compound: 6-Gingediol
SMILES: OC(CC(O)CCC1=CC(OC)=C(O)C=C1)CCCCC
Compound: 6-Hydroxy-7-methylesculetin
SMILES: O1C2=C(C=C(O)C(=C2)C)C=CC1=O
Compound: 6-Methyl indole
SMILES: N1C2=C(C=CC(=C2)C)C=C1
Compound: 6-Methylcryptotanshinone [14,16-epoxy-6-methyl-5(10),6,8,13-abietatetraene-11,12-dione]
SMILES: O1C=2C3=C(C4=C(C(CCC4)(C)C)C(=C3)C)C(=O)C(=O)C2[C@H](C1)C
Compound: 6-Methylgingediol
SMILES: OC(CC(O)CCC1=CC(OC)=C(OC)C=C1)CCCCC
Compound: 6-O-beta-D-Apiofuranosyl-mussaenosidic acid
SMILES: O[C@@]1([C@@]2([C@](CC1)(C(=CO[C@H]2O[C@@H]3O[C@H]([C@@H](O)[C@@H](O)[C@H]3O)CO[C@@H]4OC[C@@](O)([C@@H]4O)CO)C(O)=O)[H])[H])C
Compound: 7,8-Dihydroxy-isobutyryl-thymol
SMILES: OC(C1=C(O)C=C(C=C1)CO)(COC(=O)C(C)C)C
Compound: 7-O-Acetyltaxine A
SMILES: O([C@@H]1[C@]2(C(C([C@@H](O)C(=O)[C@@]3([C@@H](OC(=O)C)C[C@H](OC(=O)[C@H](O)[C@@H](N(C)C)C4=CC=CC=C4)C(C3)=C1)C)=C([C@@H](OC(=O)C)C2)C)(C)C)[H])C(=O)C
Compound: 8-Gingediol
SMILES: OC(CC(O)CCC1=CC(OC)=C(O)C=C1)CCCCCCC
Compound: 8-Methyl-5-isopropyl-6,8-nonadiene-2-one
SMILES: O=C(CCC(C(C)C)/C=C/C(C)=C)C
Compound: 8-Methyllycoctonine
SMILES: OC12C3N(C[C@]4(C(C3(C5C6[C@]1(OC)C[C@H](OC)C(C5)C6OC)C(OC)CC4)C2OC)CO)CC
Compound: 9-Ethoxy-aristololactam
SMILES: O1C=2C3=C4C(NC(=O)C4=CC2OC1)=C(OCC)C5=C3C=CC=C5OC
Compound: Abieta-8,12-dien-11,14-dione
SMILES: O=C1C=2[C@@]3(C(C(CCC3)(C)C)CCC2C(=O)C(=C1)C(C)C)C
Compound: Acanthospermolide
SMILES: O1C2C(C(OC(=O)C(C)C)C(OC)C(=CCCC(=C2)C)C=O)C(C1=O)=C
Compound: Actinolide B
SMILES: O1[C@@](OC)([C@@H](O)/C(=C/CCCCCCCCC)/C1=O)C
Compound: Acutifolin
SMILES: O(C1=C(CC(O)C(C)=C)C(=O)N(C2=C1C=CC=C2OC)C)C
Compound: Aeginetolide
SMILES: O1C2(C(O)(C(CCC2)(C)C)CC1=O)C
Compound: Ailanthoidiol
SMILES: O(CCC(CO)C)C1=CC=C(C=C1)/C=C/CO
Compound: Allosecurinine
SMILES: O1[C@@]23[C@]4(N([C@@](C2)(C=CC3=CC1=O)[H])CCCC4)[H]
Compound: Alpha:alpha-Diolein
SMILES: O(C(=O)CCCCCCC\C=C\CCCCCCCC)CC(O)COC(=O)CCCCCCC\C=C\CCCCCCCC
Compound: Alpinetin
SMILES: O1[C@@H](CC(=O)C2=C1C=C(O)C=C2OC)C3=CC=CC=C3
Compound: Androst-4,6-diene-3,17-dione
SMILES: O=C1[C@@]2([C@]([C@]3([C@@]([C@@]4(C(C=C3)=CC(=O)CC4)C)(CC2)[H])[H])(CC1)[H])C
Compound: Anhydro notoptol
SMILES: O(C=1C2=C(OC=C2)C=C3OC(=O)C=CC13)C\C=C(\C/C=C/C(C)=C)/C
Compound: Anthraxin
SMILES: O1C2=C(C=3OC(=CC(=O)C3C(O)=C2)C4=CC(O)=C(O)C=C4)C(=O)C(O)=C1CC(O)C
Compound: Arecolidine
SMILES: O(C=1CN(C=CC1OC)C)C
Compound: Argutine A
SMILES: O=C(\C=C\C=1C=2CC[C@H](C2C=NC1)C)C
Compound: Argutone
SMILES: O(CC=1OC=C(O)C(=O)C1O)CC
Compound: Arteamisinine I
SMILES: O1C2C3C(C(CCC3C1=O)C)CC=C2C
Compound: Artemisinol
SMILES: OCC(C1C2C(C(CC1)C)CCC(C2)C)C
Compound: Artemisitene
SMILES: O1O[C@]2(O[C@]3(OC(=O)C([C@]4([C@@]13[C@]([C@@H](CC4)C)(CC2)[H])[H])=C)[H])C
Compound: Asarumin B
SMILES: O([C@H](C(C)C)C(OC)=O)C(=O)C1=CC=CC=C1
Compound: Aschantin
SMILES: O1[C@@H]([C@@]2([C@@]([C@H](OC2)C3=CC(OC)=C(OC)C(OC)=C3)(C1)[H])[H])C4=CC=5OCOC5C=C4
Compound: Asparanin B6
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)CC5)C)CC3)C2)C)C(C18OCC(CC8)C)C
Compound: Atractylentrid
SMILES: OC(CCO)/C=C/C=C/C#CC#C\C=C\CO
Compound: Aucubigenin
SMILES: O1[C@@H](O)[C@]2([C@]([C@H](O)C=C2CO)(C=C1)[H])[H]
Compound: Aurantiacone
SMILES: O1C(CC(O)C)=CC(=O)C(C\C=C(\CCC=C(C)C)/C)=C1O
Compound: Baeckeol
SMILES: O(C1=C(C(=O)C(C)C)C(O)=C(C(OC)=C1)C)C
Compound: Baimuxinfuranic acid
SMILES: O1[C@@]23C(CC[C@](C2)(C1(C)C)[H])(CCC[C@@H]3C(O)=O)C
Compound: Benzyl D-2-methylbutyrate
SMILES: O(C(=O)C(CC)C)CC1=CC=CC=C1
Compound: Beta-Heptenol
SMILES: OCC=CCCCC
Compound: Beta-Hydroxy-alpha-methylene-gamma-butyllactone
SMILES: O1CC(O)C(C1=O)=C
Compound: Bethogenin
SMILES: O1C2(OC)C(C3(C(C4C(CC3)C5(C(=CC4)CC(O)CC5)C)C2)C)C(C16OCC(CC6)C)C
Compound: Bicyclo[2,2,2]oct-5-en-2-ol
SMILES: OC1C2CCC(C1)C=C2
Compound: Bufotalin 3-succinoylarginine ester
SMILES: OC12C3C(C4(C(CC3)CC(OC(=O)CCC(=O)NC(CCCN=C(N)N)C(O)=O)CC4)C)CCC1(C(C(OC(=O)C)C2)C=5C=CC(OC5)=O)C
Compound: Bupleuonol
SMILES: O=C(CCC)CC/C=C/C=C/C#CC#CC/C=C\CO
Compound: Calistegin B2
SMILES: O[C@]12NC(CC1)[C@H](O)[C@H](O)[C@H]2O
Compound: Celastrine B
SMILES: O1C23C(C(OC(=O)/C=C/C4=CC=CC=C4)CC(C2)C1(C)C)(C(OC(=O)C)C(OC(=O)/C=C/C5=CC=CC=C5)CC3C)C
Compound: Cerebroside 1
SMILES: O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC[C@H](NC(=O)C(O)CCCCCCCCCCCCCCCCCC)[C@H](O)/C=C/CC/C=C/CCCCCCCCC)CO
Compound: Cherianoine
SMILES: O(C1=C2C(=CC(OC)=C1O)C=CN(C2=O)C)C
Compound: Cis-4-Hydroxymethylproline
SMILES: OC[C@H]1C[C@H](NC1)C(O)=O
Compound: Cistanoside G
SMILES: O([C@@H]1[C@H](O)[C@@H](O[C@@H](OCCC2=CC=C(O)C=C2)[C@@H]1O)C)[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO
Compound: borate
SMILES: [O-]B([O-])[O-]
Compound: Clausenamide
SMILES: O[C@@H]1[C@H]([C@](N(C1=O)C)([C@H](O)C2=CC=CC=C2)[H])C3=CC=CC=C3
Compound: Clerod-14-ene-3alpha,4beta,13xi-triol
SMILES: O[C@@]1([C@]2(C([C@]([C@@H](CC2)C)(CCC(O)(C)C=C)C)CC[C@H]1O)C)C
Compound: Cocculolidine
SMILES: O1C(=O)C=2C34N(CCC3=CCC(OC)C4)CCC2C1
Compound: Coccutrine
SMILES: O([C@@H]1CC23N(CCC2=CC1)CCC4=C3C=C(O)C=C4OC)C
Compound: Codopiloic acid
SMILES: O1CC(=NC=C1)C(O)=O
Compound: Complanatine
SMILES: O[C@H]1C2C34N(CCCC3C(C1)CC(C4)C)CCC2
Compound: Coniferyl diangelate
SMILES: O(C1=C(OC)C=C(C=C1)/C=C/COC(=O)/C(/C)=C\C)C(=O)/C(/C)=C\C
Compound: Coroglaucigenin
SMILES: O[C@@]12[C@]3([C@@]([C@@]4([C@@](CC3)(C[C@@H](O)CC4)[H])CO)(CC[C@@]1([C@H](CC2)C=5COC(=O)C5)C)[H])[H]
Compound: Crenulatin
SMILES: O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC(C)(C)C=C)CO
Compound: Cryptoxanthin monoepoxide
SMILES: O1C2(C1(CC(O)CC2(C)C)C)/C=C/C(/C)=C\C=C/C(/C)=C/C=C/C=C(/C=C/C=C(/C=C/C=3C(CCCC3C)(C)C)\C)\C
Compound: Cyclo Ala-Ala
SMILES: O=C1N[C@H](C(=O)N[C@H]1C)C
Compound: Cyclo-(D-seryl-L-tyrosyl)
SMILES: O=C1NC(C(=O)N[C@@H]1CC2=CC=C(O)C=C2)CO
Compound: Cymarol
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](OC)C5)C)CC4)CO)(CC[C@@]1([C@H](CC2)C=6COC(=O)C6)C)[H])[H]
Compound: Daturilinol
SMILES: O1CC(C2[C@@]3(C(C4C(CC3)[C@@]5(C(=CC4)CC=CC5=O)C)CC2)C)[C@]6(OC(=O)C([C@@]1(C6)C)CO)[H]
Compound: Dauricinoline
SMILES: O(C=1C=C2[C@H](N(CCC2=CC1OC)C)CC3=CC=C(OC=4C=C(C[C@H]5N(CCC=6C5=CC(OC)=C(O)C6)C)C=CC4O)C=C3)C
Compound: Dehydrobufotenine
SMILES: OC1=C2[N+](CCC=3C2=C(NC3)C=C1)(C)C
Compound: Dehydro-gamma-sanshool
SMILES: O=C(NCC(C)=C)\C=C\C=C\CC/C=C\C=C\C=C\C
Compound: Delavine
SMILES: O[C@H]1[C@@]2([C@@]([C@@]3([C@]([C@]4([C@@](C3)([C@]5([C@@](CC4)([C@H]([C@]6(N(C5)C[C@H](CC6)C)[H])C)[H])[H])[H])[H])(C1)[H])[H])(CC[C@H](O)C2)C)[H]
Compound: DELTA3,5-Deoxyneotigogenin
SMILES: O1[C@@]2([C@@]([C@@]3(C(C4C(CC3)[C@@]5(C(=CC4)C=CCC5)C)C2)C)([C@@H]([C@]16OC[C@H](CC6)C)C)[H])[H]
Compound: Deoxymorellin
SMILES: O1C2(C34OC5=C(C(=O)C3=CC(CC4C1(C)C)C2=O)C(O)=C6C(OC(C=C6)(C)C)=C5CC=C(C)C)CC=C(C)C
Compound: Desapidinol
SMILES: O(C1=CC(O)=C(C(=O)CCC)C(O)=C1)C
Compound: Desmodilactone
SMILES: O1[C@@H]([C@@H]([C@@H](NC(=O)C)C1=O)C)C
Compound: Dihydrobungeanool
SMILES: OC(CNC(=O)\C=C\C=C\CC/C=C\CCCCC)(C)C
Compound: Dihydrosecurinine
SMILES: O1C23[C@]4(N(C(C2)CC=C3CC1=O)CCCC4)[H]
Compound: Dimethyl camphorate
SMILES: O(C(=O)C1(C(C(CC1)C(OC)=O)(C)C)C)C
Compound: D-N-Methyl-pseudoephedrine
SMILES: OC([C@H](N(C)C)C)C1=CC=CC=C1
Compound: Doederleinic acid
SMILES: O1[C@@H]2[C@H]1CC(=C[C@@H]2O)C(O)=O
Compound: Dresigenin B
SMILES: OC12C(C(O)(CC1)C(OC(=O)C(CC)C)C)(C(O)CC3C2CCC4C3(CCC(O)C4)C)C
Compound: Eerectquione B
SMILES: O(C1=C(C\C=C(\CCC=C(C)C)/C)C(=O)C(=C(OC(=O)C(C)C)C1=O)CC=C(C)C)C(=O)C(C)C
Compound: Elsholtzidiol
SMILES: OC(C(O)CC=1OC=CC1C)(C)C
Compound: Ent-17-Norkauran-16-one
SMILES: O=C1[C@@]2(C[C@]3([C@@]([C@@]4([C@@](CC3)(C(CCC4)(C)C)[H])C)(CC2)[H])C1)[H]
Compound: Epiguaipyridine
SMILES: N=1C=2C[C@@H](CCC(C2C=CC1C)C)C(C)=C
Compound: Erectquione C
SMILES: O1[C@]2(C[C@@]([C@](CC2)(C(O)(C)C)[H])(C3=C1C(=O)C(OC(=O)C(C)C)=C(C3=O)CC=C(C)C)[H])C
Compound: Ergochrysin
SMILES: O1[C@]2(C3(O)[C@](OC4=C(C3=O)C(O)=C(C=C4)C5=C(O)C=6C(O)=C7[C@@](OC6C=C5)(C(O)C(CC7=O)C)C(OC)=O)(C(O)C(C2)C)C1=O)[H]
Compound: Erychroside
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]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@@H](O)C5)C)CC4)C=O)(CC[C@@]1([C@H](CC2)C=7COC(=O)C7)C)[H])[H]
Compound: Erychrozol
SMILES: O[C@@]12C3C([C@@]4([C@](O)(CC3)C[C@@H](O[C@@H]5O[C@@H]([C@@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@@H](O)C5)C)CC4)CO)CC[C@@]1(C(CC2)C=7COC(=O)C7)C
Compound: Ethylisopropyl sulfide
SMILES: S(C(C)C)CC
Compound: Fenfangjine A
SMILES: [O-][N+]1([C@@]2(C=3C(CC1)=CC(OC)=C(OC)C3OC=4C=C5C(N(CCC5=CC4OC)C)CC6=CC=C(OC=7C=C(C2)C=CC7OC)C=C6)[H])C
Compound: Floridinine
SMILES: O(CC1C2N(CC1)CCC2)C(=O)[C@@](O)(C(O)(C)C)C(O)C
Compound: Fluorocarpamine
SMILES: O=C1C23N([C@H](C/4CC3N(CC2)C\C4=C\C)C(OC)=O)C=5C1=CC=CC5
Compound: Formosanatin A
SMILES: O1C=2C(=C(O)C(CCC(O)(C)C)=C(O)C2CC=C(C)C)C(=O)C=3C=4C(OC13)=C5C(OC(C=C5)(C)C)=C(O)C4
Compound: Forsythoside D
SMILES: O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OCC(O)C2=CC(O)=C(O)C=C2)CO[C@@H]3O[C@H]([C@H](O)[C@@H](O)[C@H]3O)C
Compound: Fritillebinide B
SMILES: O1C2(C3CC4(C(C5(C(CC4)C(C(OC(=O)C)CC5)(C)C)C)CC3)C2)COC1C6C7CC8(C(C9(C(CC8)C(CCC9)(C)C)C)CC7)C6
Compound: Gamma-L-Glutamyl-L-beta-aminoisobutyric acid
SMILES: O=C(NCC(C)C(O)=O)CCC(N)C(O)=O
Compound: Ganoine
SMILES: OCC=1N(CCC(C)C)C(=CC1)C=O
Compound: Gardendiol
SMILES: O1C[C@]2([C@@]([C@](C1=O)(CO)C)(CC=C2CO)[H])[H]
Compound: Gardnerilin A
SMILES: OC(CCC(O)C(O)CCCCCCCCCCCC)C(O)CCCCCCC(O)CCC[C@@H](O)CC1=C[C@@H](OC1=O)C
Compound: Gentianidine
SMILES: O1CCC2=C(C1=O)C=NC(=C2)C
Compound: Germerine
SMILES: O1[C@@]23[C@@]4([C@@]([C@]1(O)[C@@H](OC(=O)[C@@](O)(CC)C)CC4)(C[C@@H](O)[C@]2([C@@]5(O)[C@@](C3)([C@]6([C@]([C@@H](O)[C@@H]5OC(=O)[C@@H](CC)C)([C@](O)([C@]7(N(C6)C[C@H](CC7)C)[H])C)[H])[H])[H])[H])[H])C
Compound: Ginsenoside Ra1
SMILES: O[C@H]1[C@]2([C@]([C@]3([C@@]([C@@]4([C@@](CC3)(C([C@@H](O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O)CO)CO)CC4)(C)C)[H])C)(C1)[H])C)(CC[C@@]2([C@@](O[C@@H]7O[C@@H]([C@@H](O)[C@H](O)[C@H]7O)CO[C@@H]8OC[C@H](O[C@@H]9OC[C@@H](O)[C@H](O)[C@H]9O)[C@H](O)[C@H]8O)(CCC=C(C)C)C)[H])C)[H]
Compound: Glabcensin W
SMILES: O([C@@H]1[C@]23[C@]([C@]4([C@]([C@H]1OC(=O)C)(C([C@@H](OC(=O)C)CC4)(C)C)[H])C)([C@@H](OC(=O)C)C[C@](C2)(C(C3=O)=C)[H])[H])C(=O)C
Compound: Gloeosteretriol
SMILES: O[C@]12[C@]([C@]3([C@@](O)(C1)CC(C3)(C)C)[H])([C@@H]([C@@H](O)C2)C)C
Compound: Glutinic acid
SMILES: OC(=O)C=C[CH+]C([O-])=O
Compound: Gonioffithine
SMILES: OC=1C=2C3=C(NC(=O)C3=CC1OC)C=C4C2C=CC=C4OC
Compound: Hapepunine
SMILES: OC1C(C2(C(C3C(C4(C(=CC3)CC(O)CC4)C)CC2)C1)C)C(C5N(CC(CC5)C)C)C
Compound: Heliosupine N-oxide
SMILES: O([C@@H]1[C@@]2([N+]([O-])(CC1)CC=C2COC(=O)[C@@](O)(C(O)(C)C)[C@@H](O)C)[H])C(=O)/C(/C)=C\C
Compound: Heliotridine viridiflorate N-oxide
SMILES: [O-][N+]12C(C(O)CC1)C(=CC2)COC(=O)C(O)(C(C)C)C(O)C
Compound: Hernandoline
SMILES: O(C=1[C@@]23N(CC[C@]2(CC(=O)C1OC)C4=C(CC3)C=CC(OC)=C4O)C)C
Compound: Hexyl-beta-D-glucopyranosyl-(1--> 2)-beta-D-glucopyranoside
SMILES: O([C@@H]1[C@@H](O)[C@@H](O)[C@H](O[C@H]1OCCCCCC)CO)[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO
Compound: Holantosine A
SMILES: O1C[C@@]23[C@@](O)(C4C([C@@]5(C(CC4)C[C@@H](O[C@@H]6OC([C@@H](N)C(OC)C6)C)CC5)C)CC2)CC[C@@]3([C@]1(O)C)[H]
Compound: Holarrhidine
SMILES: OCC12C(C3C(C4(C(=CC3)CC(N)CC4)C)CC1)CCC2C(N)C
Compound: Hydroxyisopiloselloidone
SMILES: OC(/C=C/C1=C(O)C(C(=O)CC(C)C)=CC(=C1)C(=O)C)(C)C
Compound: Hydroxymuscopyridine A
SMILES: OC1CCCCCCCC(CC2=NC1=CC=C2)C
Compound: Ilekudinnol B
SMILES: O[C@@H]1C[C@@]2([C@@]3(C(C4C(C5[C@@](CC4)(CC[C@H]([C@@H]5C)C)C(O)=O)=CC3)CC[C@]2(C([C@H]1O)=C)[H])C)C
Compound: Isoallylbenzene
SMILES: C1(=CC=CC=C1)/C=C/C
Compound: Isokuraramine
SMILES: OCC1CC(CN(C1)C)C2=NC(O)=CC=C2
Compound: Isopropenyl toluene b
SMILES: C=1(C=C(C=CC1)C)C(C)=C
Compound: Justicidin D
SMILES: O1CC2=C(C=3C(C(OC)=C2C1=O)=CC=4OCOC4C3)C5=CC=6OCOC6C=C5
Compound: Kadsurenin B
SMILES: O([C@@]12[C@@H]([C@H]([C@@]([C@H]1O)(C(=O)C(=C2)CC=C)[H])C3=CC=4OCOC4C=C3)C)C
Compound: Karacolidine
SMILES: O[C@]12C34[C@@]5(C[C@](C4N(C[C@@]5(CCC3O)C)CC)([C@]6(O)C1C(O)[C@](C2)([C@@H](OC)C6)[H])[H])[H]
Compound: Koenigicine
SMILES: O1C(C=CC=2C=3NC=4C(C3C=C(C12)C)=CC(OC)=C(OC)C4)(C)C
Compound: Kurchaline
SMILES: OC\1CC2C3C(C4(C(=CC3)CC(N(C)C)C(O)C4)C)CCC2(/C1=C/C)C
Compound: L-3alpha,6beta-Ditigloyloxytropane
SMILES: O([C@@H]1C2N(C(C1)C[C@H](OC(=O)/C(/C)=C/C)C2)C)C(=O)/C(/C)=C/C
Compound: Lanyuamide III
SMILES: O=C(NCC(C)C)\C=C\C=C\CC/C=C\C/C=C/CC
Compound: Ligularone
SMILES: O1C=2CC3C(C(CCC3)=C)C(=O)C2C(=C1)C
Compound: Linoleyl acetate
SMILES: O(CCCCCCCC/C=C/C\C=C\CCCCC)C(=O)C
Compound: Lythrancepine I
SMILES: OC1CC2N3C(CCC2)CC(O)CCC4=CC(C=5C=C(C3C1)C=CC5OC)=C(OC)C=C4
Compound: Lythrancine I
SMILES: OC1C2N3C(CCC2)CC(O)CCC4=CC(C=5C=C(C3CC1O)C=CC5OC)=C(OC)C=C4
Compound: Lythrancine IV
SMILES: O([C@H]1C2N3[C@@](CCC2)(C[C@H](OC(=O)C)CCC4=CC(C=5C=C([C@]3(C[C@H]1OC(=O)C)[H])C=CC5OC)=C(OC)C=C4)[H])C(=O)C
Compound: Macranthoin F
SMILES: O(C1C(OC(=O)/C=C/C2=CC(O)=C(O)C=C2)C(O)CC(O)(C1)C(OC)=O)C(=O)/C=C/C3=CC(O)=C(O)C=C3
Compound: Magnolignan H
SMILES: O1[C@H]([C@H](C2=C1C(O)=C(OC3=CC=C(C=C3)CC=C)C=C2CC=C)C4=CC(=C(O)C=C4)C=5C=C(C=CC5O)CC=C)CO
Compound: Malvidin-3-arabinoside
SMILES: [Cl-].O1[C@@H](OC=2C(=[O+]C=3C(C2)=C(O)C=C(O)C3)C4=CC(OC)=C(O)C(OC)=C4)[C@H](O)[C@@H](O)[C@@H](O)C1
Compound: Maokonine
SMILES: OC(=O)C1=C(CC[N+](C)(C)C)C=CC([O-])=C1
Compound: Marchantin E
SMILES: O(C1CC2=CC(OC3=C(CCC4=CC=C(OC5=CC1=CC(O)=C5O)C=C4)C=CC=C3O)=CC=C2)C
Compound: Matatabiether
SMILES: O1C2(C(C(C(C1)C)CCC2)=C)C
Compound: Matricaria ester
SMILES: O(C(=O)\C(=C\C)\C)C/C=C\C#CC#C/C=C\C(OC)=O
Compound: Mesuafenol
SMILES: O1C2C(CC(CC=C(C)C)=C(C)C)(C(O)=C(C(=O)C2C(=O)C(C1C)C)C(O)(C3=CC=CC=C3)C(=O)C)CC=C(C)C
Compound: Methyl 11alpha-hydroxytormentate
SMILES: OC1C2C(C3(C(C4C(CC3)(CCC(C4(O)C)C)C(OC)=O)=C1)C)(CCC5[C@@]2(CC(O)C(O)C5(C)C)C)C
Compound: Methyl 11-eicosenoate
SMILES: O(C(=O)CCCCCCCCCC=CCCCCCCCC)C
Compound: Methyl 4-oxononanoate
SMILES: O=C(CCCCC)CCC(OC)=O
Compound: Methyl 9-octadecenoate
SMILES: O(C(=O)CCCCCCCC=CCCCCCCCC)C
Compound: Methyl(2,4-dihydroxy-3-formyl-6-methoxy)phenylketone
SMILES: O(C1=C(C(O)=C(C(O)=C1)C=O)C(=O)C)C
Compound: Methyl-3-O-beta-D-glucopyranosyl polygalacate
SMILES: O(C1C(C2C(C3C(C4(C(C5C(C(O)C4)(CCC(C5)(C)C)C(OC)=O)=CC3)C)(CC2)C)(CC1O)C)(CO)C)[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O)CO
Compound: Minwanensin
SMILES: O[C@@]12C3([C@@H](C[C@H]1O)C)CC(OC(=O)C3)[C@H]([C@]2(CO)C)C
Compound: Mioporosidegenin
SMILES: O1C(OC)C2C([C@H](OC)C[C@@]2(O)C)CC1OC
Compound: Monoricinolein
SMILES: OC(CCCCCC)C/C=C\CCCCCCCC(OCC(O)CO)=O
Compound: Murrayafoline A
SMILES: O(C=1C=2NC=3C(C2C=C(C1)C)=CC=CC3)C
Compound: Muscopyridine
SMILES: N=1C=2C[C@@H](CCCCCCCCC1C=CC2)C
Compound: N-3-methyl-2-butenyl urea
SMILES: O=C(NCC=C(C)C)N
Compound: Nandazurine
SMILES: O1C=2C=C3C4=C5C(=[N+](C=CC5=CC(OC)=C4O)C)C(=O)C3=CC2OC1
Compound: N-Demethylnoracronycine
SMILES: O1C(C=CC2=C1C=C(O)C=3C2=NC=4C(C3O)=CC=CC4)(C)C
Compound: Neohuperzinine
SMILES: OC12N3CCCC14[C@@](CC(C2)C)(C(=O)[C@@H](O)C4=CCC3)[H]
Compound: N-Methyl tyramine-O-alpha-L-rhamnopyranoside
SMILES: O1[C@H]([C@H](O)[C@@H](O)[C@@H](O)[C@@H]1OC2=CC=C(CCNC)C=C2)C
Compound: Nobilonine
SMILES: O1C2C(C(C3C(C(CC3)CN(C)C)(C2=O)C)C1=O)C(C)C
Compound: NP02140176-46
SMILES: O(CCCCCCCCCCCCCCCCCCCCCCCC)C(=O)/C=C/C1=CC(O)=C(O)C=C1
Compound: Nuphleine
SMILES: S1[C@@]2(C[C@]3([C@@H](O)N4[C@@](CC3)([C@@H](CCC4C=5C=COC5)C)[H])C1)C(O)N6[C@@](CC2)([C@@H](CCC6C=7C=COC7)C)[H]
Compound: O7-Angeloylretronecine
SMILES: O([C@H]1C2N(CC1)CC=C2CO)C(=O)/C(/C)=C/C
Compound: Octopinic acid
SMILES: OC(=O)[C@@H](N[C@H](C)C(O)=O)CCCN
Compound: Oriediterpenoside
SMILES: O([C@H]1C(C2[C@](C3[C@]4(C[C@](C(C4)C)(C(=O)C3)[H])CC2)(CC1)C)(C)C)[C@H]5OC[C@@H](O)[C@H](O)[C@H]5O
Compound: Pachysamine B
SMILES: O=C(N([C@H]1C[C@]2([C@@]([C@@]3([C@]([C@]4([C@@]([C@](CC4)([C@@H](N(C)C)C)[H])(CC3)C)[H])(CC2)[H])[H])(CC1)C)[H])C)C=C(C)C
Compound: Pegamine
SMILES: OCCCC=1NC(=O)C=2C(N1)=CC=CC2
Compound: Pentahydroxybufostane
SMILES: OC1C2(C(C3C(C4(C(CC3O)CC(O)CC4)C)C1)CCC2C(CCC(O)(C(O)(C)C)C)C)C
Compound: Picrocrocinic acid
SMILES: O([C@H]1CC(C(=C(C1)C)C(O)=O)(C)C)[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO
Compound: Potanidine B
SMILES: O[C@@]12C3N(C[C@]4(C(C3(C5C6[C@]1(OC(=O)C)C[C@H](OC)C(C5)C6OC)C(OC)CC4)C2O)COC(=O)C=7C(N8C(=O)CCC8=O)=CC=CC7)CC
Compound: Protoanemonin hydrate glucoside
SMILES: O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2(OC(=O)C=C2)C)CO
Compound: S-Methyl mercapto-L-cysteine
SMILES: S(C[C@H](NS)C(O)=O)C
Compound: Trans-3-Ethylidene-2-pyrrolidone
SMILES: O=C\1NCC/C1=C/C
Compound: Z-4,9-Diene-2,3,7-trithiadeca-7-oxide
SMILES: S(=O)(C/C=C\SSC)CC=C
Compound: Propanoic acid, 2-methyl-, 2-ethyl-3-hydroxyhexyl ester
SMILES: OC(C(CC)COC(=O)C(C)C)CCC
Compound: Demethyleneberberine
SMILES: O(C=1C2=C[N+]=3CCC=4C(C3C=C2C=CC1OC)=CC(O)=C(O)C4)C
Compound: Catharanthine hemitartrate
SMILES: O(C(=O)[C@@]12[C@@]3(N(C[C@](C1)(C=C3CC)[H])CCC4=C2NC=5C4=CC=CC5)[H])C.O(C(=O)[C@@]12[C@@]3(N(C[C@](C1)(C=C3CC)[H])CCC4=C2NC=5C4=CC=CC5)[H])C.O[C@H]([C@@H](O)C(O)=O)C(O)=O
Compound: 1,2,3,19-Tetrahydroxyurs-12-en-28-oic acid
SMILES: O[C@H]1[C@@]2([C@@]3([C@]([C@]4(C([C@@]5([C@@](CC4)(CC[C@H]([C@]5(O)C)C)C(O)=O)[H])=CC3)C)(CCC2C([C@H](O)[C@@H]1O)(C)C)C)[H])C
Compound: Tubeimoside II
SMILES: O1C2C(C3C(C4C(C5(C(C6C(C(O)C5)(CCC(C6)(C)C)C(OC7OCC(O)C(O)C7OC8OC(C(OC(=O)CC(O)(CC(OC9C(O)C(O)C(OC%10C1OC(C(O)C%10O)CO)OC9)=O)C)C(OC%11OCC(O)C(O)C%11O)C8O)C)=O)=CC4)C)(CC3)C)(CC2O)C)(CO)C
Compound: Trigonelline HCl
SMILES: [Cl-].OC(=O)C1=C[N+](=CC=C1)C
Compound: cis-cyclooctene
SMILES: C1CCC\C=C/CC1
Compound: 2-amino-4-phosphonobutanoate(1-)
SMILES: C(CCP(=O)(O)[O-])(C([O-])=O)[NH3+]
Compound: CMP-5'-(3-aminopropyl)phosphonate zwitterion
SMILES: C1=CC(=NC(N1[C@@H]2O[C@H](COP(OP([O-])(=O)CCC[NH3+])(=O)[O-])[C@H]([C@H]2O)O)=O)N
Compound: CMP-5'-(N-hydroxy-3-aminopropyl)phosphonate(2-)
SMILES: C1=CC(=NC(N1[C@@H]2O[C@H](COP(OP([O-])(=O)CCCNO)(=O)[O-])[C@H]([C@H]2O)O)=O)N
Compound: CMP-5'-(N-acetyl-N-hydroxy-3-aminopropyl)phosphonate(2-)
SMILES: C1=CC(=NC(N1[C@@H]2O[C@H](COP(OP([O-])(=O)CCCN(C(C)=O)O)(=O)[O-])[C@H]([C@H]2O)O)=O)N
Compound: FR-900098(1-)
SMILES: OP([O-])(=O)CCCN(C(C)=O)O
Compound: FR-33289(1-)
SMILES: OP([O-])(=O)C[C@@H](CN(C(C)=O)O)O
Compound: pirtobrutinib
SMILES: COC1=C(C=C(F)C=C1)C(=O)NCC1=CC=C(C=C1)C1=NN([C@@H](C)C(F)(F)F)C(N)=C1C(N)=O
Compound: elacestrant
SMILES: [H][C@]1(CCC2=C(C1)C=CC(O)=C2)C1=C(C=C(OC)C=C1)N(CC)CC1=CC=C(CCNCC)C=C1
Compound: CMP-5'-(3-amino-3-carboxypropyl)phosphonate(2-)
SMILES: C1=CC(=NC(N1[C@@H]2O[C@H](COP(OP([O-])(=O)CCC(C([O-])=O)[NH3+])(=O)[O-])[C@H]([C@H]2O)O)=O)N
Compound: nirogacestat
SMILES: CCC[C@H](N[C@H]1CCC2=CC(F)=CC(F)=C2C1)C(=O)NC1=CN(C=N1)C(C)(C)CNCC(C)(C)C
Compound: nirogacestat dihydrobromide
SMILES: Br.Br.CCC[C@H](N[C@H]1CCC2=CC(F)=CC(F)=C2C1)C(=O)NC1=CN(C=N1)C(C)(C)CNCC(C)(C)C
Compound: nirogacestat(2+)
SMILES: CCC[C@H]([NH2+][C@H]1CCC2=CC(F)=CC(F)=C2C1)C(=O)NC1=CN(C=N1)C(C)(C)C[NH2+]CC(C)(C)C
Compound: repotrectinib
SMILES: C[C@H]1CNC(=O)C2=C3N=C(N[C@H](C)C4=CC(F)=CC=C4O1)C=CN3N=C2
Compound: fruquintinib
SMILES: CNC(=O)C1=C(C)OC2=C1C=CC(OC1=NC=NC3=C1C=C(OC)C(OC)=C3)=C2
Compound: capivasertib
SMILES: NC1(CCN(CC1)C1=C2C=CNC2=NC=N1)C(=O)N[C@@H](CCO)C1=CC=C(Cl)C=C1
Compound: daprodustat
SMILES: OC(=O)CNC(=O)C1C(=O)N(C2CCCCC2)C(=O)N(C2CCCCC2)C1=O
Compound: motixafortide acetate
SMILES: CC(O)=O.CC(O)=O.CC(O)=O.CC(O)=O.CC(O)=O.CC(O)=O.[H][C@@]12CCCN1C(=O)[C@@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC2=O)C(=O)N[C@@H](CCCNC(N)=N)C(N)=O)NC(=O)[C@H](CC1=CC2=C(C=CC=C2)C=C1)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)C1=CC=C(F)C=C1
Compound: bexagliflozin
SMILES: OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)C1=CC=C(Cl)C(CC2=CC=C(OCCOC3CC3)C=C2)=C1
Compound: sotagliflozin
SMILES: CCOC1=CC=C(CC2=CC(=CC=C2Cl)[C@@H]2O[C@H](SC)[C@@H](O)[C@H](O)[C@H]2O)C=C1
Compound: N-acetyl-2,7-anhydro-alpha-neuraminate
SMILES: [C@@H]1([C@]2(O[C@](C[C@@H]1O)(C(=O)[O-])O[C@@]2([C@@H](CO)O)[H])[H])NC(C)=O
Compound: 2-deoxy-2,3-dehydro-N-acetylneuraminate
SMILES: [C@@H]1([C@@](OC(C([O-])=O)=C[C@@H]1O)([C@@H]([C@@H](CO)O)O)[H])NC(C)=O
Compound: etrasimod
SMILES: OC(=O)C[C@H]1CCC2=C1NC1=C2C=C(OCC2=CC(=C(C=C2)C2CCCC2)C(F)(F)F)C=C1
Compound: etrasimod arginine
SMILES: N[C@@H](CCCNC(N)=N)C(O)=O.OC(=O)C[C@H]1CCC2=C1NC1=C2C=C(OCC2=CC(=C(C=C2)C2CCCC2)C(F)(F)F)C=C1
Compound: etrasimod(1-)
SMILES: [O-]C(=O)C[C@H]1CCC2=C1NC1=C2C=C(OCC2=CC(=C(C=C2)C2CCCC2)C(F)(F)F)C=C1
Compound: ritlecitinib
SMILES: C[C@H]1CC[C@H](CN1C(=O)C=C)NC1=C2C=CNC2=NC=N1
Compound: ritlecitinib tosylate
SMILES: CC1=CC=C(C=C1)S(O)(=O)=O.C[C@H]1CC[C@H](CN1C(=O)C=C)NC1=C2C=CNC2=NC=N1
Compound: ritlecitinib(1+)
SMILES: C[C@H]1CC[C@H](CN1C(=O)C=C)NC1=C2C=CNC2=NC=[NH+]1
Compound: fezolinetant
SMILES: C[C@H]1N(CCN2C1=NN=C2C1=NC(C)=NS1)C(=O)C1=CC=C(F)C=C1
Compound: TA-1887
SMILES: OCC1OC(C(O)C(O)C1O)N1C=C(CC2=CC=C(C=C2)C2CC2)C2=C(F)C=CC=C12
Compound: (2s)-2-Amino-4-sulfinobutanoic acid
SMILES: S(O)(=O)CC[C@H](N)C(O)=O
Compound: (E,Z)-2-Amino-3,14-octadecadien-1-ol
SMILES: OCC(N)\C=C\CCCCCCCCC/C=C\CCC
Compound: 5-Hydroxy-2'-deoxyuridine
SMILES: O1[C@@H](N2C=C(O)C(=O)NC2=O)C[C@H](O)[C@H]1CO
Compound: 1-Hydroxylamino-2-phenylethane
SMILES: ONCCC1=CC=CC=C1
Compound: AS-1269574
SMILES: BrC1=CC=C(C=2N=C(NCCO)C=C(N2)C)C=C1
Compound: 2-Aminomethylpyrimidine
SMILES: N=1C(=NC=CC1)CN
Compound: Aldehydo-D-altrose
SMILES: O[C@@H]([C@@H](O)[C@H](O)C=O)[C@H](O)CO
Compound: 3-Chloroaniline
SMILES: ClC=1C=C(N)C=CC1
Compound: Cytidine 2',3'-cyclic monophosphoric acid
SMILES: P1(OC2[C@](O1)([C@@H](O[C@@H]2CO)N3C=CC(=NC3=O)N)[H])(O)=O
Compound: 3-Hydroxyphenylurea
SMILES: OC=1C=C(NC(=O)N)C=CC1
Compound: D-Fructose-1,6-Biphosphate-Trisodium Salt
SMILES: P(OCC(O)C(O)C(O)C(=O)COP(O)(O)=O)(O)(O)=O.[Na].O
Compound: 4-Aminomethylpyrimidine
SMILES: N1=C(CN)C=CN=C1
Compound: D-ribonate lithium salt
SMILES: O[C@H]([C@H](O)CO)[C@@H](O)C([O-])=O.[Li+]
Compound: 3-Hexanone-2,2,4,4-d4
SMILES: O=C(C(CC)([2H])[2H])C(C)([2H])[2H]
Compound: Cyclo(Pro-Glu)
SMILES: O=C1N2[C@@](CCC2)(C(=O)N[C@H]1CCC(O)=O)[H]
Compound: Hydroxypiperazic acid
SMILES: OC1N(CCNC1)C(O)=O
Compound: Cyclocreatine
SMILES: OC(=O)CN1CCN=C1N
Compound: Morpholine ethanesulfonic acid
SMILES: S(O)(=O)(=O)CC.O1CCNCC1
Compound: Hexane, 2,2,5-trimethyl-
SMILES: C(CCC(C)C)(C)(C)C
Compound: Cyclopentylglycine
SMILES: OC(=O)CNC1CCCC1
Compound: Tetradecyl phosphonic acid
SMILES: P(O)(O)(=O)CCCCCCCCCCCCCC
Compound: Cyclopentane, 1,1,3-trimethyl-
SMILES: C1(CC(CC1)C)(C)C
Compound: LPC(0:0/15:0)
SMILES: P(OCC[N+](C)(C)C)(OC[C@H](OC(=O)CCCCCCCCCCCCCC)CO)([O-])=O
Compound: Uridine-5'-diphospho-N-acetylgalactosamine disodium salt
SMILES: P(O[C@H]1O[C@@H]([C@H](O)[C@H](O)[C@H]1NC(=O)C)CO)(OP(OC[C@H]2O[C@@H](N3C(=O)NC(=O)C=C3)[C@H](O)[C@@H]2O)([O-])=O)([O-])=O.[Na+].[Na+]
Compound: 4-methyl-3-Pentenal
SMILES: O=CCC=C(C)C
Compound: LPC(0:0/17:0)
SMILES: P(OCC[N+](C)(C)C)(OC[C@H](OC(=O)CCCCCCCCCCCCCCCC)CO)([O-])=O
Compound: LPC(0:0/22:5)
SMILES: P(OCC[N+](C)(C)C)(OC[C@H](OC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)CO)([O-])=O
Compound: 5-methyl-Nonane
SMILES: C(CCCC)(CCCC)C
Compound: LPE(17:1/0:0)
SMILES: P(OC[C@H](O)COC(=O)CCCCCCCC1C(C1)CCCCCC)(OCC[NH3+])([O-])=O
Compound: Decane, 5-methyl-
SMILES: C(CCCCC)(CCCC)C
Compound: Methylcysteine
SMILES: S(CC(N)C(O)=O)C
Compound: 1-Tetrazol-2-ylethanone
SMILES: O=C(N1N=CN=N1)C
Compound: N-acetylpyrrolidine
SMILES: O=C(N1CCCC1)C
Compound: n-Caproic acid vinyl ester
SMILES: O(C(=O)CCCCC)C=C
Compound: N6-(2-Hydroxyethyl)adenosine
SMILES: O1[C@@H](N2C3=NC=NC(NCCO)=C3N=C2)C(O)[C@@H](O)[C@H]1CO
Compound: Allylidenecyclohexane
SMILES: C1CCC(CC1)=CC=C
Compound: Nicotinamide riboside chloride
SMILES: [Cl-].O1[C@@H]([N+]=2C=C(C=CC2)C(=O)N)[C@H](O)[C@H](O)[C@H]1CO
Compound: 4-Methyl-1,4-heptadiene
SMILES: C(\CC=C)(=C/CC)/C
Compound: PC(O-16:0/O-1:0)
SMILES: P(OCC[N+](C)(C)C)(OC[C@H](OC)COCCCCCCCCCCCCCCCC)([O-])=O
Compound: cis-1-ethyl-2-methyl-Cyclopentane
SMILES: [C@@H]1([C@H](CCC1)C)CC
Compound: Ribosyladenosine
SMILES: O1[C@](N2C3=NC=NC(N)=C3N=C2)(C4O[C@@H]([C@@H](O)[C@H]4O)CO)[C@H](O)[C@H](O)[C@H]1CO
Compound: 1,1-dimethyl-Cyclohexane
SMILES: C1(CCCCC1)(C)C
Compound: 2,3,4-Trimethyl-1-pentanol
SMILES: OCC(C(C(C)C)C)C
Compound: (Z)-3-methyl-2-Pentene
SMILES: C(/C(/C)=C\C)C
Compound: trans-3-methyl-6-(1-methylethyl)-Cyclohexene
SMILES: [C@@H]1(CC[C@@H](C=C1)C)C(C)C
Compound: 1-methyl-3-(1-methylethyl)-Cyclohexane
SMILES: C1(CC(CCC1)C)C(C)C
Compound: propyl-Cyclohexane
SMILES: C1(CCCCC1)CCC
Compound: 3,5-dimethyl-Heptane
SMILES: C(C(CC)C)C(CC)C
Compound: ethylidene-Cyclohexane
SMILES: C1CCC(CC1)=CC
Compound: Cyclooctane
SMILES: C1CCCCCCC1
Compound: 2-Hexene
SMILES: C(CC=CC)C
Compound: 1,9-Decadiene
SMILES: C(CCCC=C)CCC=C
Compound: 3,3-dimethyl-2-Hexanone
SMILES: O=C(C(CCC)(C)C)C
Compound: 4-methyl-Cyclopentene
SMILES: C1(CC=CC1)C
Compound: 2,6-Octadiene, 2,6-dimethyl-
SMILES: C(CC=C(C)C)/C(/C)=C/C
Compound: (Z)-1,3,5-Hexatriene
SMILES: C(=C\C=C)\C=C
Compound: (E)-3-methyl-2-Pentene
SMILES: C(/C(/C)=C/C)C
Compound: 3-methyl-1-Hexene
SMILES: C(CCC)(C)C=C
Compound: 3-Methylenecyclopentene
SMILES: C1CC=CC1=C
Compound: 6-hydroxy-2-Hexanone
SMILES: OCCCCC(=O)C
Compound: 2-chloro-Hexane
SMILES: ClC(CCCC)C
Compound: 1-methyl-Cyclohexene
SMILES: C1CCC=C(C1)C
Compound: Isoamyl cyanide
SMILES: N#CCCC(C)C
Compound: 1,6-Heptadien-4-ol
SMILES: OC(CC=C)CC=C
Compound: 2,3-dimethyl-1,3-Heptadiene
SMILES: C(CC)C=C(C(C)=C)C
Compound: 5-Ethylcyclopent-1-enecarboxAldehyde
SMILES: O=CC=1C(CCC1)CC
Compound: (Z)-1,4-Hexadiene
SMILES: C(/C=C\C)C=C
Compound: n-Propyl acrylate
SMILES: O(CCC)C(=O)C=C
Compound: 6-methyl-2-Heptene
SMILES: C(CC/C=C/C)(C)C
Compound: 1,5-dimethyl-1H-Pyrazole
SMILES: N1(N=CC=C1C)C
Compound: Methylacrylonitrile
SMILES: N#CC(C)=C
Compound: (S)-2-Chloro-3-methylbutyric acid
SMILES: Cl[C@@H](C(C)C)C(O)=O
Compound: 1,2,4-trimethyl-Cyclopentane
SMILES: C1(C(CC(C1)C)C)C
Compound: 3,4,5-trimethyl-2-Cyclopenten-1-one
SMILES: O=C1C(C(C(=C1)C)C)C
Compound: (1-methylethylidene)-Cyclohexane
SMILES: C1CCC(CC1)=C(C)C
Compound: Nonane, 2,5-dimethyl-
SMILES: C(CCC(C)C)(CCCC)C
Compound: 3-methyl-Butanamide
SMILES: O=C(N)CC(C)C
Compound: 2-Propanol, 1-(dimethylamino)-, acetate (ester)
SMILES: O(C(CN(C)C)C)C(=O)C
Compound: (E,Z)-2,4-Hexadiene
SMILES: C(/C=C/C)=C/C
Compound: 1-Hepten-3-ol
SMILES: OC(CCCC)C=C
Compound: 2-methyl-Pentanedinitrile
SMILES: N#CC(CCC#N)C
Compound: 3,6-dimethyl-Octane
SMILES: C(CC(CC)C)C(CC)C
Compound: 2-Propanol, 1,3-bis(dimethylamino)-
SMILES: OC(CN(C)C)CN(C)C
Compound: 2,5-Dimethylcyclohexanone
SMILES: O=C1C(CCC(C1)C)C
Compound: 5-Heptenal, 2,6-dimethyl-
SMILES: O=CC(CCC=C(C)C)C
Compound: Ethyl 3-methylbut-3-enyl carbonate
SMILES: O(CCC(C)=C)C(OCC)=O
Compound: Cycloheptene
SMILES: C1CCC=CCC1
Compound: 2-methyl-Thiazole
SMILES: S1C(=NC=C1)C
Compound: Hex-4-yn-3-one
SMILES: O=C(CC)C#CC
Compound: 1,6-dimethyl-Cyclohexene
SMILES: C1(CCCC=C1C)C
Compound: 1,3-Dimethyl-1-cyclohexene
SMILES: C1(CCCC(=C1)C)C
Compound: 3-ethyl-Cyclohexene
SMILES: C1(CCCC=C1)CC
Compound: 3,5-Dimethylpyrazole
SMILES: N1N=C(C=C1C)C
Compound: 2-ethoxy-Butane
SMILES: O(C(CC)C)CC
Compound: 2,4,4-trimethyl-2-Pentanamine
SMILES: NC(CC(C)(C)C)(C)C
Compound: 4,5-dimethyl-2,6-Octadiene
SMILES: C(C(C)/C=C/C)(C)/C=C/C
Compound: (1alpha,2beta,3alpha)-1,2,3-trimethyl-Cyclohexane
SMILES: C1([C@H](CCC[C@@H]1C)C)C
Compound: 2,4-dimethyl-Cyclohexanol
SMILES: OC1C(CC(CC1)C)C
Compound: Nonane, 4,5-dimethyl-
SMILES: C(C(CCC)C)(CCCC)C
Compound: dimethyl-Cyanamide
SMILES: N(C)(C)C#N
Compound: N-ethyl-Cyclopentanamine
SMILES: N(C1CCCC1)CC
Compound: bufanolide
SMILES: [H][C@@]1(CCC(=O)OC1)[C@@]1([H])CC[C@]2([H])[C@]3([H])CCC4CCCC[C@]4(C)[C@@]3([H])CC[C@]12C
Compound: (E)-3,4-dimethyl-2-Pentene
SMILES: C(/C(/C)=C/C)(C)C
Compound: 3,4,4-trimethyl-2-Cyclopenten-1-one
SMILES: O=C1CC(C(=C1)C)(C)C
Compound: 1-(methylthio)-Butane
SMILES: S(CCCC)C
Compound: cis-2,6-Dimethyl-2,6-octadiene
SMILES: C(CC=C(C)C)/C(/C)=C\C
Compound: Cyclohexa-2,4-dienylmethanol
SMILES: OCC1CC=CC=C1
Compound: 5-methyl-1,3-Cyclopentadiene
SMILES: C1(C=CC=C1)C
Compound: 2-Methoxythiophene
SMILES: S1C(OC)=CC=C1
Compound: 2-methyl-1,6-Heptadiene
SMILES: C(CC(C)=C)CC=C
Compound: Propane, 2-chloro-2-nitro-
SMILES: ClC([N+]([O-])=O)(C)C
Compound: 1,4-Cyclohexadiene, 1-methyl-
SMILES: C1C(=CCC=C1)C
Compound: (Z)-4-methyl-2-Decene
SMILES: C(CC(C)/C=C\C)CCCC
Compound: (1R,2S,4r)-4-((E)-prop-1-en-1-yl)cyclopentane-1,2-diol
SMILES: O[C@H]1CC(C[C@H]1O)/C=C/C
Compound: 3,4-dihydroxy-3,4-dimethyl-2,5-Hexanedione
SMILES: OC(C(O)(C)C(=O)C)(C)C(=O)C
Compound: Nonaneperoxoic acid, 1,1-dimethylethyl ester
SMILES: O(OC(=O)CCCCCCCC)C(C)(C)C
Compound: Undecane, 2-methyl-
SMILES: C(CCC(C)C)CCCCCC
Compound: Propanoic acid, 2-methyl-, 3-hydroxy-2,2,4-trimethylpentyl ester
SMILES: OC(C(COC(=O)C(C)C)(C)C)C(C)C
Compound: 5H-Tetrazol-5-Amine
SMILES: NC1N=NN=N1
Compound: threo-2,5-Dimethyl-2-(2-methyl-2-tetrahydrofuryl)tetrahydrofuran
SMILES: O1C(C2(OCCC2)C)(CCC1C)C
Compound: 3-Methyl-1-adamantanecarboxylic acid
SMILES: OC(=O)C12CC3(CC(C1)CC(C3)C2)C
Compound: 2,10-dimethyl-9-Undecenol
SMILES: OCC(CCCCCCC=C(C)C)C
Compound: 6-Propenylbicyclo[3.1.0]hexan-2-one
SMILES: O=C1C2C(C2/C=C/C)CC1
Compound: Oxalic acid, hexyl neopentyl ester
SMILES: O(CC(C)(C)C)C(=O)C(OCCCCCC)=O
Compound: .alpha.-Irone
SMILES: O=C(\C=C\[C@@H]1C([C@@H](CC=C1C)C)(C)C)C
Compound: para-Anisaldehyde diethyl acetal
SMILES: O(C(OCC)C1=CC=C(OC)C=C1)CC
Compound: 2-phenoxy-1-Propanol
SMILES: O(C(CO)C)C1=CC=CC=C1
Compound: (2-methyl-1-propenyl)-Cyclohexane
SMILES: C1(CCCCC1)C=C(C)C
Compound: 2-methyl-1-Decene
SMILES: C(CCCC(C)=C)CCCC
Compound: 2-Methylthiolane, S,S-dioxide
SMILES: S1(=O)(=O)C(CCC1)C
Compound: (2E,4Z)-2,4-Decadienal
SMILES: O=C/C=C/C=C\CCCCC
Compound: 2-Methoxy-5-methylphenol, butyl ether
SMILES: O(CCCC)C1=C(OC)C=CC(=C1)C
Compound: Oxalic acid, isobutyl neopentyl ester
SMILES: O(CC(C)(C)C)C(=O)C(OCC(C)C)=O
Compound: 3,5-Heptanedione, 4-ethyl-2,2,6,6-tetramethyl-
SMILES: O=C(C(C(=O)C(C)(C)C)CC)C(C)(C)C
Compound: 1-Phenyl-1-butene
SMILES: C1(C=CCC)=CC=CC=C1
Compound: 1-ethyl-2,4-dimethyl-Benzene
SMILES: C1(=C(C=C(C=C1)C)C)CC
Compound: 1-Decen-3-one
SMILES: O=C(CCCCCCC)C=C
Compound: 2-(4-bromobutyl)-5,5-dimethyl-1,3-Cyclopentadiene
SMILES: BrCCCCC1=CC(C=C1)(C)C
Compound: 2,4-Dithiapentane 2,2-dioxide
SMILES: S(=O)(=O)(CSC)C
Compound: 1,3-diethenyl-Benzene
SMILES: C1(=CC(=CC=C1)C=C)C=C
Compound: 2-Nonanone, 3-(hydroxymethyl)-
SMILES: OCC(CCCCCC)C(=O)C
Compound: 3-Cyclopentyl-1-propanol
SMILES: OCCCC1CCCC1
Compound: 4-(1-methylethyl)-2-Cyclohexen-1-one
SMILES: O=C1CCC(C(C)C)C=C1
Compound: 3-Cyclohexene-1-ethanol
SMILES: OCCC1CCC=CC1
Compound: Undecane, 5,7-dimethyl-
SMILES: C(CC(CCCC)C)(CCCC)C
Compound: 3-Amino-5-pyrazolol
SMILES: O=C1NNC(N)=C1
Compound: Ethanol, 2-methoxyphenyl-
SMILES: OC(C1=CC=CC=C1)COC
Compound: 3-Dodecyne
SMILES: C(CCCC)CCCC#CCC
Compound: isothiocyanato-Cyclohexane
SMILES: S=C=NC1CCCCC1
Compound: Sulfurous acid, isohexyl 2-pentyl ester
SMILES: S(OC(CCC)C)(OCCCC(C)C)=O
Compound: Cyclopentanone, 3-methyl-2-(2-pentenyl)-
SMILES: O=C1C(C(CC1)C)C/C=C\CC
Compound: 5,9-Undecadien-2-one, 6,10-dimethyl-, (Z)-
SMILES: O=C(CC/C=C(\CCC=C(C)C)/C)C
Compound: D-Alanine, N-propargyloxycarbonyl-, propargyl ester
SMILES: O(C(=O)C(NC(OCC#C)=O)C)CC#C
Compound: Decane, 2,4-dimethyl-
SMILES: C(CC(C)C)(CCCCCC)C
Compound: BenzAldehyde, 3-ethyl-
SMILES: O=CC=1C=C(CC)C=CC1
Compound: 2-methyl-2-Undecene
SMILES: C(CCCC=C(C)C)CCCC
Compound: trans,trans-1,7-Dimethylspiro[4.5]decane
SMILES: C12(C(CCC1)C)CC(CCC2)C
Compound: 2,6,10-Trimethyltridecane
SMILES: C(CCCC(CCC)C)(CCCC(C)C)C
Compound: 2,2,4-trimethyl-1,3-Pentanediol
SMILES: OC(C(CO)(C)C)C(C)C
Compound: Ethyl 4-(ethyloxy)-2-oxobut-3-enoate
SMILES: O(CC)C(=O)C(=O)/C=C/OCC
Compound: 4-Amino-2(1H)-pyridinone
SMILES: O=C1NC=CC(N)=C1
Compound: 2-methoxy-6-methyl-4H-Pyran-4-one
SMILES: O1C(=CC(=O)C=C1OC)C
Compound: 7alpha-Hydroxydehydrocostus lactone
SMILES: O[C@@]12CCC(=C)[C@@H]3CCC(=C)[C@@H]3[C@H]1OC(=O)C2=C
Compound: 3-Ethyl-2,6,10-trimethylundecane
SMILES: C(CCC(CCCC(C)C)C)(C(C)C)CC
Compound: Decane, 3-chloro-
SMILES: ClC(CCCCCCC)CC
Compound: 2,4a-Epidioxy-5,6,7,8-tetrahydro-2,5,5,8a-tetramethyl-2H-1-benzopyran
SMILES: O1C2(C3(OOC1(C=C3)C)C(CCC2)(C)C)C
Compound: Cyclopentanemethanamine, 5-amino-2,2,4-trimethyl-
SMILES: NC1C(C(CC1C)(C)C)CN
Compound: 6,7-Dodecanedione
SMILES: O=C(CCCCC)C(=O)CCCCC
Compound: 1-(1-methylethyl)-2-nonyl-Cyclopropane
SMILES: C1(C(C1)CCCCCCCCC)C(C)C
Compound: 1-(2-furanyl)-1-Octanone
SMILES: O1C(C(=O)CCCCCCC)=CC=C1
Compound: 3-methyl-Tridecane
SMILES: C(C(CC)C)CCCCCCCCC
Compound: (4-Methylphenyl) methanol, neopentyl ether
SMILES: O(CC(C)(C)C)CC1=CC=C(C=C1)C
Compound: 2-pentyl-Piperidine
SMILES: N1C(CCCC1)CCCCC
Compound: Vinyl lauryl ether
SMILES: O(CCCCCCCCCCCC)C=C
Compound: 5,5-Dibutylnonane
SMILES: C(CCCC)(CCCC)(CCCC)CCCC
Compound: 4-acetyl-Morpholine
SMILES: O1CCN(CC1)C(=O)C
Compound: (Z)-8-methyl-2-Decene
SMILES: C(CCCC/C=C\C)(CC)C
Compound: 2-Butoxyethyl acetate
SMILES: O(CCCC)CCOC(=O)C
Compound: 6,8-Nonadien-2-one, 6-methyl-5-(1-methylethylidene)-
SMILES: O=C(CCC(=C(C)C)/C(/C)=C/C=C)C
Compound: 1,2,4,5-tetramethyl-6-methylene-Spiro[2.4]heptane
SMILES: C12(C(C1C)C)C(C(C(C2)=C)C)C
Compound: 6-Methyl-6-(5-methylfuran-2-yl)heptan-2-one
SMILES: O1C(C(CCCC(=O)C)(C)C)=CC=C1C
Compound: 5-Methyl-4-hexene-1-yl acetate
SMILES: O(CCCC=C(C)C)C(=O)C
Compound: 2-methyl-Undecanal
SMILES: O=CC(CCCCCCCCC)C
Compound: 4-Allyl-1,6-heptadiene-4-ol
SMILES: OC(CC=C)(CC=C)CC=C
Compound: 1,3-Dimethyl-1H-pyrazole-4-carbaldehyde
SMILES: O=CC=1C(=NN(C1)C)C
Compound: Decyl acrylate
SMILES: O(CCCCCCCCCC)C(=O)C=C
Compound: (E)-3-Nonen-2-ol
SMILES: OC(\C=C\CCCCC)C
Compound: Benzene, 1-ethenyl-4-ethyl-
SMILES: C1(CC)=CC=C(C=C1)C=C
Compound: N,N-dimethyl-1-Dodecanamine
SMILES: N(CCCCCCCCCCCC)(C)C
Compound: Ethyl 4-oxo-2-phenylpentanoate
SMILES: O(C(=O)C(CC(=O)C)C1=CC=CC=C1)CC
Compound: 2,6-Dimethyldecane
SMILES: C(CCCC(C)C)(CCCC)C
Compound: 2-methoxy-2-Octen-4-one
SMILES: O=C(CCCC)/C=C(\OC)/C
Compound: 3,6-dimethyl-Decane
SMILES: C(CCC(CC)C)(CCCC)C
Compound: trans-3,5,6,8a-tetrahydro-2,5,5,8a-tetramethyl-2H-1-Benzopyran
SMILES: O1[C@]2(C(C(CC=C2)(C)C)=CC[C@@H]1C)C
Compound: 4-acetyl-2,3,4,5,5-pentamethyl-2-Cyclopenten-1-one
SMILES: O=C1C(C(C(=C1C)C)(C)C(=O)C)(C)C
Compound: 3-methyl-Undecane
SMILES: C(CCCCCCCC)(CC(C)C)C
Compound: 4-Morpholineacetonitrile
SMILES: O1CCN(CC1)CC#N
Compound: 3-Methyl-4-(methylamino)phenol
SMILES: OC1=CC(=C(NC)C=C1)C
Compound: 2-Piperidinemethanamine
SMILES: N1C(CCCC1)CN
Compound: Cyclohexene, 4-ethenyl-4-methyl-3-(1-methylethenyl)-1-(1-methylethyl)-, (3R-trans)-
SMILES: C1(C(C=C(CC1)C(C)C)C(C)=C)(C)C=C
Compound: 2H-1,2-Oxaborin, 2,3,3-triethyl-3,6-dihydro-
SMILES: O1CC=CC(CC)(CC)B1CC
Compound: Undecane, 2,9-dimethyl-
SMILES: C(C(CC)C)CCCCCC(C)C
Compound: Cyclohexanone, 2-isobutyl-
SMILES: O=C1C(CCCC1)CC(C)C
Compound: octahydro-3-methyl-1H-Indole
SMILES: N1C2C(C(C1)C)CCCC2
Compound: 1-pentyl-Cyclohexene
SMILES: C=1(CCCCC1)CCCCC
Compound: Pyrazine, 2-methoxy-3-(2-methylpropyl)-
SMILES: O(C1=NC=CN=C1CC(C)C)C
Compound: cis-7-Decen-1-al
SMILES: O=CCCCCC/C=C\CC
Compound: 2,8-dimethyl-Undecane
SMILES: C(CCCCCC(C)C)(CCC)C
Compound: trans-3(10)-Caren-2-ol
SMILES: OC1C2C(C2CCC1=C)(C)C
Compound: Nonane, 5-methyl-5-propyl-
SMILES: C(CCCC)(CCCC)(CCC)C
Compound: N-ethyl-2-Furancarboxamide
SMILES: O1C(C(=O)NCC)=CC=C1
Compound: 2'-methyl-Propiophenone
SMILES: O=C(C=1C(=CC=CC1)C)CC
Compound: 2-Pentoxy-tetrahydropyran
SMILES: O1C(OCCCCC)CCCC1
Compound: 2-Decenal, (Z)-
SMILES: O=C/C=C\CCCCCCC
Compound: 4-[pyrrolidin-2-one-5-yl]-Butan-2-one
SMILES: O=C1NC(CC1)CCC(=O)C
Compound: Dodecane, 4-methyl-
SMILES: C(CCCCCCCC)(CCC)C
Compound: Cyclooctanemethanol
SMILES: OCC1CCCCCCC1
Compound: yttrium nitrate
SMILES: [Y+3].[O-][N+]([O-])=O.[O-][N+]([O-])=O.[O-][N+]([O-])=O
Compound: dimethylcadmium
SMILES: C[Cd]C
Compound: xenon oxytetrafluoride
SMILES: F[Xe](F)(F)(F)=O
Compound: thallium(III) nitrate
SMILES: [Tl+3].[O-][N+]([O-])=O.[O-][N+]([O-])=O.[O-][N+]([O-])=O
Compound: 3,5-Dibromo-N'-((2,5-dimethyl-1-(3-nitrophenyl)-1H-pyrrol-3-yl)methylene)-4-hydroxybenzohydrazide
SMILES: C=1C(=CC(=C(C1Br)O)Br)C(=O)N/N=C/C=2C=C(C)N(C2C)C3=CC=CC(=C3)[N+](=O)[O-]
Compound: (5'S,6'S)-C-glycyluridine zwitterion
SMILES: [C@H]1(N2C=CC(=O)NC2=O)[C@@H]([C@@H]([C@@]([C@H]([C@H]([NH3+])C(=O)[O-])O)(O1)[H])O)O
Compound: icas#12(1-)
SMILES: C[C@H](CCCC([O-])=O)O[C@@H]1O[C@@H](C)[C@@H](C[C@H]1O)OC(=O)C1=CNC2=C1C=CC=C2
Compound: 3-trisulfanyl-L-alanine zwitterion
SMILES: [NH3+][C@@H](CSSS)C([O-])=O
Compound: 6-Hydroxymethyladenosine
SMILES: C([C@]1([H])[C@]([H])([C@]([H])([C@]([H])(N2CN=C3C2=NC=NC3(CO)N)O1)O)O)O
Compound: N(6),2'-O-dimethyladenosine
SMILES: CNC1=C2N=CN([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3OC)C2=NC=N1
Compound: PE-GlcCer 16:0(3OH,4OH,14Me)/22:0(2OH)
SMILES: CCCCCCCCCCCCCCCCCCCCC(O)C(=O)NC(CO[C@@H]1O[C@H](COP(O)(=O)OCCN)[C@@H](O)[C@H](O)[C@H]1O)C(O)C(O)CCCCCCCCCCC(C)C
Compound: PE-GlcCer 16:0(3OH,4OH,14Me)/24:0(2OH)
SMILES: CCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)NC(CO[C@@H]1O[C@H](COP(O)(=O)OCCN)[C@@H](O)[C@H](O)[C@H]1O)C(O)C(O)CCCCCCCCCCC(C)C
Compound: PE-NMe-GlcCer 16:0(3OH,4OH,14Me)/22:0(2OH)
SMILES: CCCCCCCCCCCCCCCCCCCCC(O)C(=O)NC(CO[C@@H]1O[C@H](COP(O)(=O)OCCNC)[C@@H](O)[C@H](O)[C@H]1O)C(O)C(O)CCCCCCCCCCC(C)C
Compound: PE-NMe-GlcCer 16:0(3OH,4OH,14Me)/23:0(2OH)
SMILES: CCCCCCCCCCCCCCCCCCCCCC(O)C(=O)NC(CO[C@@H]1O[C@H](COP(O)(=O)OCCNC)[C@@H](O)[C@H](O)[C@H]1O)C(O)C(O)CCCCCCCCCCC(C)C
Compound: PE-NMe-GlcCer 16:0(3OH,4OH,14Me)/24:0(2OH)
SMILES: CCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)NC(CO[C@@H]1O[C@H](COP(O)(=O)OCCNC)[C@@H](O)[C@H](O)[C@H]1O)C(O)C(O)CCCCCCCCCCC(C)C
Compound: 15,20-DHETE(1-)
SMILES: C(CCCO)CC(/C=C/C=C\C/C=C\C/C=C\CCCC([O-])=O)O
Compound: Erythronic acid lactone
SMILES: [Si](OC1C(OC(=O)C1)CO[Si](C)(C)C)(C)(C)C
Compound: Methyl galactose
SMILES: O[C@H]([C@H](O)[C@@H](O)C(=O)C)[C@H](O)CO
Compound: 2-[(2-bromo-6-fluorobenzyl)oxy]-1-methyl-4-(propan-2-yl)-7-oxabicyclo[2.2.1]heptane
SMILES: CC(C)C12CCC(C)(O1)C(C2)OCC1=C(F)C=CC=C1Br
Compound: (1R,2S,4S)-cinflubrolin
SMILES: CC(C)[C@@]12CC[C@@](C)(O1)[C@H](C2)OCC1=C(F)C=CC=C1Br
Compound: (1S,2R,4R)-cinflubrolin
SMILES: CC(C)[C@]12CC[C@](C)(O1)[C@@H](C2)OCC1=C(F)C=CC=C1Br
Compound: N-L-lactoylcysteine
SMILES: C([C@@H](O)C)(=O)N[C@@H](CS)C(=O)O
Compound: N-D-lactoylglutamic acid
SMILES: C([C@H](O)C)(=O)N[C@@H](CCC(=O)O)C(=O)O
Compound: N-D-lactoylcysteine
SMILES: C([C@H](O)C)(=O)N[C@@H](CS)C(=O)O
Compound: N-omega-carboxyethyl-L-arginine
SMILES: CC(C(=O)O)N/C(=N/CCCC(C(=O)O)N)/N
Compound: N-D-lactoylvaline
SMILES: C([C@H](O)C)(=O)N[C@@H](C(C)C)C(=O)O
Compound: N-D-lactoylmethionine
SMILES: C([C@H](O)C)(=O)N[C@@H](CCSC)C(=O)O
Compound: N-D-lactoylleucine
SMILES: C([C@H](O)C)(=O)N[C@@H](CC(C)C)C(=O)O
Compound: 7alpha -hydroxytestosterone
SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)[C@H](O)CC1=CC(=O)CC[C@]31C
Compound: N-D-lactoylthreonine
SMILES: C([C@H](O)C)(=O)N[C@@H]([C@H](O)C)C(=O)O
Compound: N-D-lactoylphenylalanine
SMILES: C([C@H](O)C)(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O
Compound: N-D-lactoylglutamine
SMILES: C([C@H](O)C)(=O)N[C@@H](CCC(N)=O)C(=O)O
Compound: N-D-lactoylhomocysteine
SMILES: C([C@H](O)C)(=O)N[C@@H](CCS)C(=O)O
Compound: (R)-cybenzoxasulfyl
SMILES: CCS(=O)(=O)C1=CC(=CN=C1C1=NC2=CC(=CC=C2O1)[S@@](=O)C(F)(F)F)C1CC1
Compound: (S)-cybenzoxasulfyl
SMILES: CCS(=O)(=O)C1=CC(=CN=C1C1=NC2=CC(=CC=C2O1)[S@](=O)C(F)(F)F)C1CC1
Compound: 3-(pyrimidin-2-yl)propanoic acid
SMILES: OC(=O)CCC1=NC=CC=N1
Compound: 2-Azidoethyl 2-Acetamido-2-deoxy-beta-D-glucopyranoside
SMILES: O1[C@@H]([C@@H](O)[C@H](O)[C@@H](NC(=O)C)[C@@H]1OCCN=[N+]=[N-])CO
Compound: H-Gly-Ser-Pro-Met-Phe-Val-NH2
SMILES: S(CC[C@H](NC(=O)[C@H]1N(CCC1)C(=O)[C@@H](NC(=O)CN)CO)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](C(C)C)C(=O)N)C
Compound: 2-[5-cyclopropyl-3-(ethylsulfonyl)pyridin-2-yl]-5-[(trifluoromethyl)sulfinyl]-1,3-benzoxazole
SMILES: CCS(=O)(=O)C1=CC(=CN=C1C1=NC2=CC(=CC=C2O1)S(=O)C(F)(F)F)C1CC1
Compound: Docosahexaenoyl glycine
SMILES: O=C(NCC(O)=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
Compound: N4-Acetylcytidine triphosphate
SMILES: P(OC[C@H]1O[C@@H](N2C=CC(=NC2=O)NC(=O)C)[C@H](O)[C@@H]1O)(OP(OP(O)(O)=O)(O)=O)(O)=O
Compound: (Z)-icos-13-enamide
SMILES: O=C(N)CCCCCCCCCCC/C=C\CCCCCC
Compound: (Z)-Guggulsterone
SMILES: O=C\1C[C@]2([C@]3([C@@]([C@@]4(C(CC3)=CC(=O)CC4)C)(CC[C@@]2(/C1=C/C)C)[H])[H])[H]
Compound: Naepl
SMILES: OC(=O)[C@@H](NC(=O)C)CCCCN/C=C/C=O
Compound: 4-(hydroxy(methyl)phosphoryl)-2-oxobutanoate(2-)
SMILES: C(C(CCP(=O)(C)[O-])=O)([O-])=O
Compound: 2-Amino-3-methylsuccinic acid
SMILES: OC(=O)C(C(N)C(O)=O)C
Compound: 3-trisulfanyl-L-alanine
SMILES: N[C@@H](CSSS)C(O)=O
Compound: 2-phenylpropylamine
SMILES: CC(CN)C1=CC=CC=C1
Compound: silphinene
SMILES: C[C@H]1[C@]23C=CC[C@]2(CC([C@@]3(CC1)[H])(C)C)C
Compound: gamma-lactone-2-keto[5.5.5.5]fenestrane
SMILES: C1([C@H]2[C@]34C(C(C[C@]3(CC([C@@]4(CC2)[H])(C)C)C)=O)O1)=O
Compound: (S)-2-phenylpropylamine
SMILES: C[C@H](CN)C1=CC=CC=C1
Compound: sparsentan
SMILES: CCCCC1=NC2(CCCC2)C(=O)N1CC1=CC(COCC)=C(C=C1)C1=C(C=CC=C1)S(=O)(=O)NC1=NOC(C)=C1C
Compound: Lauric diethanolamine
SMILES: OC(=O)CCCCCCCCCCC.OCCNCCO
Compound: silphinene-15-oate
SMILES: C([C@H]1[C@]23C=CC[C@]2(CC([C@@]3(CC1)[H])(C)C)C)([O-])=O
Compound: N-Benzoyl-2'-deoxycytidine
SMILES: O1[C@H]([C@H](O)C[C@H]1N2C=CC(=NC2=O)NC(=O)C3=CC=CC=C3)CO
Compound: A-438079 hydrochloride hydrate
SMILES: ClC1=C(C=2N(N=NN2)CC=3C=NC=CC3)C=CC=C1Cl.Cl[H].O([H])[H]
Compound: 2-(2-Isopropyl-5-methylphenoxy)acetic acid
SMILES: O(C1=C(C(C)C)C=CC(=C1)C)CC(O)=O
Compound: Palmitoylisopropylamide
SMILES: O=C(NC(C)C)CCCCCCCCCCCCCCC
Compound: 3-naphthalen-2-ylalanine
SMILES: NC(CC1=CC2=CC=CC=C2C=C1)C(O)=O
Compound: 2-Cyano-3-(3-ethoxy-4-hydroxy-5-((phenylthio)methyl)phenyl)-2-propenamide
SMILES: S(CC1=C(O)C(OCC)=CC(=C1)/C=C(/C(=O)N)\C#N)C2=CC=CC=C2
Compound: 20-Hydroxy prostaglandin F2alpha
SMILES: O[C@@H]1[C@@H]([C@H]([C@H](O)C1)/C=C/[C@H](O)CCCCCO)C/C=C\CCCC(O)=O
Compound: 4,5-Diaminofluorescein
SMILES: O1C2(C=3C(C1=O)=CC(N)=C(N)C3)C4=C(OC5=C2C=CC(O)=C5)C=C(O)C=C4
Compound: rebaudioside B
SMILES: [H][C@@]12CC[C@@]3(C[C@]1(CC3=C)CC[C@]1([H])[C@@](C)(CCC[C@@]21C)C(O)=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
Compound: 2'-carbonyl-3'-deoxyadenosine
SMILES: NC=1N=CN=C2C1N=CN2[C@@H]3O[C@H](CO)CC3=O
Compound: durlobactam
SMILES: CC1=C[C@@H]2C[N@]([C@@H]1C(N)=O)C(=O)N2OS(O)(=O)=O
Compound: sulbactam(1-)
SMILES: [H][C@@]12CC(=O)N1[C@@H](C([O-])=O)C(C)(C)S2(=O)=O
Compound: durlobactam sodium
SMILES: [Na+].CC1=C[C@@H]2C[N@]([C@@H]1C(N)=O)C(=O)N2OS([O-])(=O)=O
Compound: durlobactam(1-)
SMILES: CC1=C[C@@H]2C[N@]([C@@H]1C(N)=O)C(=O)N2OS([O-])(=O)=O
Compound: 3'-dehydromaltose
SMILES: OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@H](O)C(=O)[C@@H]1O
Compound: alpha-L-rhamnosyl-(1->4)-D-glucuronate
SMILES: C1(O)[C@H](O)[C@@H](O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H](O)[C@H](O1)C([O-])=O
Compound: deacetylipecoside aglycone(1+)
SMILES: [C@]1([NH2+]CCC2=C1C=C(O)C(=C2)O)(C[C@]3([C@]([C@@H](OC=C3C(OC)=O)O)(C=C)[H])[H])[H]
Compound: 6-O-methyldeacetylisoipecoside(1+)
SMILES: [C@@]1([NH2+]CCC2=C1C=C(O)C(=C2)OC)(C[C@]3([C@]([C@@H](OC=C3C(OC)=O)O[C@@H]4O[C@@H]([C@@H](O)[C@@H]([C@H]4O)O)CO)(C=C)[H])[H])[H]
Compound: 6-O-methyldeacetylisoipecoside aglycone(1+)
SMILES: [C@@]1([NH2+]CCC2=C1C=C(O)C(=C2)OC)(C[C@]3([C@]([C@@H](OC=C3C(OC)=O)O)(C=C)[H])[H])[H]
Compound: N-deacetylisoipecoside aglycone(1+)
SMILES: [C@]1([H])(C2=C(CC[NH2+]1)C=C(C(=C2)O)O)C[C@]3([C@]([C@@H](OC=C3C(OC)=O)O)(C=C)[H])[H]
Compound: 6-O-methyl-N-deacetylipecoside(1+)
SMILES: [C@]1([NH2+]CCC2=C1C=C(O)C(=C2)OC)(C[C@]3([C@]([C@@H](OC=C3C(OC)=O)O[C@@H]4O[C@@H]([C@@H](O)[C@@H]([C@H]4O)O)CO)(C=C)[H])[H])[H]
Compound: 6-O-methyl-N-deacetylipecoside aglycone(1+)
SMILES: [C@]1([NH2+]CCC2=C1C=C(O)C(=C2)OC)(C[C@]3([C@]([C@@H](OC=C3C(OC)=O)O)(C=C)[H])[H])[H]
Compound: bis(dimethylamino)phospho-L-tyrosine
SMILES: CN(C)P(=O)(OC1=CC=C(C[C@H](N)C(O)=O)C=C1)N(C)C
Compound: 3''-oxopuearin
SMILES: C=1(C2C(C=CC1O)C(C(=CO2)C=3C=CC(=CC3)O)=O)[C@@H]4O[C@@H]([C@H](C([C@H]4O)=O)O)CO
Compound: Z-Leu-Leu-Glu-AMC
SMILES: CC(C)C[C@H](NC(=O)OCC1=CC=CC=C1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(O)=O)C(=O)NC1=CC2=C(C=C1)C(C)=CC(=O)O2
Compound: 3''-oxoorientin(1-)
SMILES: C=12C(=C(C=C(C1C(C=C(O2)C3=CC=C(C(=C3)O)O)=O)O)[O-])[C@H]4[C@@H](C([C@@H]([C@H](O4)CO)O)=O)O
Compound: 3''-oxohomoorientin(2-)
SMILES: C1=2C(OC(=CC1=O)C3=CC(=C(C=C3)O)O)=CC(=C(C2[O-])[C@H]4[C@@H](C([C@@H]([C@H](O4)CO)O)=O)O)[O-]
Compound: (E)-2-aminoethenylphosphonate
SMILES: C(\N)=C/P([O-])(O)=O
Compound: subrutilene A
SMILES: [H][C@@]12CCC(=C)[C@]1(C)[C@@]1([H])C[C@@]3(C)CC[C@]4(C)CC[C@H](C(C)C)[C@@]4([H])[C@]3([H])[C@@]1([H])C2
Compound: subrutilene B
SMILES: [H][C@]12C[C@@]3(C)CC[C@]4(C)CC[C@H](C(C)C)[C@@]4([H])[C@]3([H])[C@@]1([H])C[C@]1(C)[C@@H](C)CC=C21
Compound: subrutilene C
SMILES: [H][C@]12C[C@]3(C)CC=C[C@]3(C)[C@@]1([H])C[C@@]1(C)CC[C@]3(C)CC[C@H](C(C)C)[C@@]3([H])[C@]21[H]
Compound: subrutilene D
SMILES: [H][C@]12C[C@]3(C)CCC[C@]3(C)C1=C[C@@]1(C)CC[C@]3(C)CC[C@H](C(C)C)[C@@]3([H])[C@]21[H]
Compound: 3''-oxopuerarin(1-)
SMILES: [C@H]1(C=2C3=C(C(C(C4=CC=C(O)C=C4)=CO3)=O)C=CC2[O-])[C@@H](C([C@H](O)[C@@H](CO)O1)=O)O
Compound: subrutilene E
SMILES: [H][C@]12C[C@]3(C)CCC[C@@]1(C[C@@]1(C)CC[C@]4(C)CC[C@H](C(C)C)[C@@]4([H])[C@]21[H])C3=C
Compound: puerarin(1-)
SMILES: [C@H]1(C=2C3=C(C(C(C4=CC=C(O)C=C4)=CO3)=O)C=CC2[O-])[C@@H]([C@H]([C@H](O)[C@@H](CO)O1)O)O
Compound: subrutilene F
SMILES: [H][C@]12C[C@@]3(C)CC[C@]4(C)CC[C@H](C(C)C)[C@@]4([H])[C@]3([H])[C@@]1([H])C[C@]1(C)CC[C@H]2C1=C
Compound: subrutilene G
SMILES: [H][C@]12C[C@@]3(C)CC[C@]4(C)CC[C@H](C(C)C)[C@@]4([H])[C@]3([H])[C@@]1([H])C[C@]1(C)C(C)=CC[C@]21[H]
Compound: subrutilene H
SMILES: [H][C@]12C[C@@]3(C)CC[C@]4(C)CC[C@H](C(C)C)[C@@]4([H])[C@]3([H])[C@@]1([H])C[C@@]1([H])C2=CCC1(C)C
Compound: N(1)-[(S)-3-amino-3-carboxypropyl]agmatine(2+)
SMILES: C(NC(N)=[NH2+])CCC[NH2+]CC[C@H]([NH3+])C([O-])=O
Compound: butenedioic acid
SMILES: [H]C(=C([H])C(O)=O)C(O)=O
Compound: (3R)-5-guanidino-3-methyl-2-oxopentanoic acid zwitterion
SMILES: NC(NCC[C@H](C(C([O-])=O)=O)C)=[NH2+]
Compound: 1,2-Distearoyl-sn-glycero-3-phosphate (sodium salt)
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCC)([O-])(O)=O.[Na+]
Compound: 1,2-dimyristoyl-d54-sn-glycero-3-phosphocholine
SMILES: P(OCC[N+](C)(C)C)(OC[C@H](OC(=O)C(C(C(C(C(C(C(C(C(C(C(C(C([2H])([2H])[2H])([2H])[2H])([2H])[2H])([2H])[2H])([2H])[2H])([2H])[2H])([2H])[2H])([2H])[2H])([2H])[2H])([2H])[2H])([2H])[2H])([2H])[2H])([2H])[2H])COC(=O)C(C(C(C(C(C(C(C(C(C(C(C(C([2H])([2H])[2H])([2H])[2H])([2H])[2H])([2H])[2H])([2H])[2H])([2H])[2H])([2H])[2H])([2H])[2H])([2H])[2H])([2H])[2H])([2H])[2H])([2H])[2H])([2H])[2H])([O-])=O
Compound: palmitic acid-d31
SMILES: [2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C(O)=O
Compound: Sodium taurolithocholate
SMILES: S([O-])(=O)(=O)CCNC(=O)CC[C@H]([C@@]1([C@@]2([C@]([C@]3([C@@]([C@@]4([C@](CC3)(C[C@H](O)CC4)[H])C)(CC2)[H])[H])(CC1)[H])C)[H])C.[Na+]
Compound: Sodium taurodeoxycholate hydrate
SMILES: S([O-])(=O)(=O)CCNC(=O)CC[C@H]([C@@]1([C@@]2([C@]([C@]3([C@@]([C@@]4([C@](CC3)(C[C@H](O)CC4)[H])C)(C[C@@H]2O)[H])[H])(CC1)[H])C)[H])C.[Na+].O
Compound: 3-methylbutaneperoxoic acid
SMILES: CC(C)CC(=O)OO
Compound: 5-oxo-L-prolyl-proline
SMILES: O=C(N1[C@@H](CCC1)C(O)=O)[C@H]2NC(=O)CC2
Compound: D-valine-d8
SMILES: OC(=O)[C@](N)(C(C([2H])([2H])[2H])(C([2H])([2H])[2H])[2H])[2H]
Compound: L-Alanine-d3
SMILES: OC(=O)[C@@H](N)C([2H])([2H])[2H]
Compound: N(1)-acetyl-N(1)-hydroxyputrescine(1+)
SMILES: [NH3+]CCCCN(C(C)=O)O
Compound: ambiguine A
SMILES: C12=CC=CC3=C1C([C@@]4([C@](C2(C)C)([H])C[C@H]([C@]([C@@H]4[N+]#[C-])(C)C=C)Cl)[H])=C(N3)C(C)(C)C=C
Compound: (3R)-3-methyl-L-arginine zwitterion
SMILES: O=C([O-])[C@@H]([NH3+])[C@@H](CCNC(=[NH2+])N)C
Compound: dolabella-3,7,18-triene
SMILES: CC([C@H]1CC[C@]2([C@@]1([H])CCC(C)=CCCC(C)=CC2)C)=C
Compound: dolabella-3,7,12-triene
SMILES: CC(C1=CC[C@@]2(C)[C@@]1([H])CCC(C)=CCCC(C)=CC2)C
Compound: collinodiene
SMILES: [H][C@@]12CC[C@H](C(C)C)[C@@]1(C)C\C=C(C)/C1=CC[C@@H](C)[C@@]1([H])C2
Compound: trofinetide
SMILES: C[C@]1(CCCN1C(=O)CN)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Compound: 7beta,12alpha-Dihydroxykaurenolide
SMILES: C[C@@]12CCC[C@]3(C)[C@@H]1[C@@H](OC2=O)[C@H](O)[C@@]12C[C@@H]([C@@H](O)C[C@@H]31)C(=C)C2
Compound: ent-beyerene
SMILES: C1CCC([C@@]2([C@@]1([C@]3([H])CC[C@@]4(C=C[C@@]3(CC2)C4)C)C)[H])(C)C