MonarchInit/C3PO huggingface dataset:
Compound: (E,E)-piperoyl-AMP(1-)
SMILES: NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(OC(/C=C/C=C/C=4C=C5C(=CC4)OCO5)=O)[O-])[C@@H](O)[C@H]3O
Compound: helminthogermacrene
SMILES: CC(=C)C1CC\C(C)=C\CC\C(C)=C/C1
Compound: 6-hydroxyflavone-alpha-D-glucoside
SMILES: O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@H]1OC2=CC3=C(OC(=CC3=O)C4=CC=CC=C4)C=C2)CO
Compound: Kaempferol 3-(2''-(Z)-p-coumaroylrhamnoside)
SMILES: O1C([C@H](O)C(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)C
Compound: N-(hydroxymethyl)trifluoroacetamide
SMILES: FC(F)(F)C(=O)NCO
Compound: Majonoside R2
SMILES: O([C@@H]1[C@@]2([C@@]([C@@]3([C@]([C@]4([C@@]([C@](CC4)([C@]5(O[C@@](CC5)(C(O)(C)C)[H])C)[H])([C@H](O)C3)[H])C)(C1)C)[H])(CC[C@H](O)C2(C)C)C)[H])[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)CO
Compound: 1beta-Hydroxyalantolactone
SMILES: O1[C@@]2(C[C@@]3(C([C@H](CC[C@H]3O)C)=C[C@@]2(C(C1=O)=C)[H])C)[H]
Compound: 19-hydroxy-PGA2
SMILES: O=C1[C@@H]([C@H](C=C1)/C=C/[C@@H](O)CCCC(O)C)C/C=C\CCCC(O)=O
Compound: Strobopinin 7-galactoside
SMILES: O1C(C(O)C(O)C(O)C1OC2=C(C(O)=C3C(OC(CC3=O)C4=CC=CC=C4)=C2)C)CO
Compound: Xanthochymuside
SMILES: O1C(OC2=C(C3C(OC=4C(C3=O)=C(O)C=C(O)C4)C5=CC=C(O)C=C5)C=6OC(CC(=O)C6C(O)=C2)C7=CC(O)=C(O)C=C7)C(O)C(O)C(O)C1CO
Compound: Lyciumoside VIII
SMILES: O1[C@@H](O[C@](CC/C=C(/CC\C=C(\C(O)C/C=C(\CO[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO)/C)/C)\C)(C)C=C)[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
Compound: Quercetin 3-(2'''-galloylglucosyl)-(1->2)-alpha-L-arabinofuranoside
SMILES: O([C@H]1C(O)[C@H](O[C@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(O)=C(O)C=C4)CO)[C@@H]5OC([C@@H](O)[C@H](O)C5OC(=O)C6=CC(O)=C(O)C(O)=C6)CO
Compound: 3,8-Di-C-glucopyranosyldiosmetin
SMILES: O1[C@](C(O)C(O)[C@H](O)C1CO)(C=2C(=O)C3=C(OC2C4=CC(O)=C(OC)C=C4)C([C@@]5(OC([C@@H](O)[C@H](O)C5O)CO)[H])=C(O)C=C3O)[H]
Compound: 3,4-dihydroxy-2,5-furandione
SMILES: O1C(=O)C(O)=C(O)C1=O
Compound: 4',4''',5,5'',7,7''-Hexahydroxy-3,8''-biflavone
SMILES: O1C(=C(C=2C=3OC(=CC(=O)C3C(O)=CC2O)C4=CC=C(O)C=C4)C(=O)C=5C1=CC(O)=CC5O)C6=CC=C(O)C=C6
Compound: Schidigerasaponin C2
SMILES: O1[C@@]2([C@@]([C@@]3([C@]([C@]4([C@@]([C@@]5([C@](CC4)(C[C@@H](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)CO)CO)[C@@H](O)C5)[H])C)(CC3)[H])[H])(C2)[H])C)([C@@H]([C@]18OCC(CC8)=C)C)[H])[H]
Compound: Rhamnocitrin 3-(5'''-p-coumarylapiosyl)-(1->2)-glucoside
SMILES: O(C1C(O)[C@H](O)C(O[C@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(OC)C3)C4=CC=C(O)C=C4)CO)[C@@H]5OCC(O)([C@@H]5O)COC(=O)/C=C/C6=CC=C(O)C=C6
Compound: 2-deoxy-d-erythro-pentitol
SMILES: O[C@H]([C@H](O)CO)CCO
Compound: Isovitexin 4'-O-glucoside 2''-O-arabinoside
SMILES: O1[C@](C(O[C@@H]2OC[C@H](O)[C@H](O)C2O)[C@@H](O)[C@H](O)C1CO)(C3=C(O)C4=C(OC(=CC4=O)C5=CC=C(O[C@@H]6OC([C@@H](O)C(O)C6O)CO)C=C5)C=C3O)[H]
Compound: 6''-O-(3-Hydroxy-3-methylglutaroyl)astragalin
SMILES: O1C(C(O)C(O)C(O)C1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC=C(O)C=C4)COC(=O)CC(O)(CC(O)=O)C
Compound: Isorhamnetin 3-O-[b-D-xylopyranosyl-(1->6)-b-D-glucopyranoside]
SMILES: O1C(C(O)C(O)C(O)C1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(OC)=C(O)C=C4)COC5OCC(O)C(O)C5O
Compound: Mutisianthol
SMILES: OC1=CC=2[C@@H](C[C@H](C2C=C1C)C=C(C)C)C
Compound: N'-(1h-indol-3-ylmethylene)benzohydrazide
SMILES: O=C(N/N=C/C=1C=2C(NC1)=CC=CC2)C3=CC=CC=C3
Compound: Calomelanol B
SMILES: O1C2=C(C(CC1=O)C3=CC=CC=C3)C(O)=CC(O)=C2C(=O)CCC4=CC=C(O)C=C4
Compound: Capsicoside B2
SMILES: O1C2C(C3(C(C4C(C5(C(CC4)CC(OC6OC(C(OC7OC(C(O)C(O)C7O)CO)C(O)C6O)CO)CC5)C)CC3)C2)C)C(C18OCC(CC8)C)C
Compound: 1,6Z,9Z-Heptadecatriene
SMILES: C(CCCC)CC/C=C\C/C=C\CCCC=C
Compound: 6,8-Dihydroxykaempferol 3-rutinoside
SMILES: O1C([C@@H](O)C(O)C(O)[C@@H]1OC2=C(OC=3C(C2=O)=C(O)C(O)=C(O)C3O)C4=CC=C(O)C=C4)CO[C@@H]5OC([C@H](O)[C@H](O)C5O)C
Compound: 2-o-methyl-gluconic acid
SMILES: O[C@@H]([C@H](O)[C@H](O)C(O)=O)[C@@H](OC)C=O
Compound: 3beta-Acetoxy-19alpha-hydroxy-12-ursene
SMILES: O(C1C(C2C(C3C(C4(C(C5C(CC4)(CCC(C5(O)C)C)C)=CC3)C)(CC2)C)(CC1)C)(C)C)C(=O)C
Compound: Hebevinoside XI
SMILES: O([C@@H]1[C@@]([C@@]2([C@](C3[C@@](CC2)([C@@]4(C(=C[C@H]3OC)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](OC(=O)C)[C@@H](O)[C@H]6O)COC(=O)C
Compound: Quercetin 3-(6''''-caffeylsophorotrioside)
SMILES: O([C@@H]1OC([C@H](O)C(O)C1O[C@@H]2OC([C@@H](O)C(O)[C@H]2O)COC(=O)/C=C/C3=CC(O)=C(O)C=C3)CO)C4[C@@H](O)[C@H](O)C(O[C@H]4OC5=C(OC=6C(C5=O)=C(O)C=C(O)C6)C7=CC(O)=C(O)C=C7)CO
Compound: 2-methyl-2,4-dihydroxyglutarate
SMILES: OC(CC(O)C(O)=O)(C)C(O)=O
Compound: 6-C-Glucosylquercetin
SMILES: O1[C@](C(O)[C@@H](O)[C@H](O)C1CO)(C2=C(O)C3=C(OC(=C(O)C3=O)C4=CC(O)=C(O)C=C4)C=C2O)[H]
Compound: HMBOA-Glc
SMILES: O1C(C(O)C(O)C(O)C1OC2OC3=C(NC2=O)C=CC(OC)=C3)CO
Compound: Lucidenic acid J
SMILES: OC1C2(C(C3=C(C4(C(C(C(O)CC4)(CO)C)CC3=O)C)C1=O)(C(=O)CC2C(CCC(O)=O)C)C)C
Compound: Pinocembrin 5-O-glucoside
SMILES: O1C(C(O)C(O)C(O)C1OC=2C3=C(OC(CC3=O)C4=CC=CC=C4)C=C(O)C2)CO
Compound: 2,2-bis(4-hydroxyphenyl)propanoic acid
SMILES: CC(C(O)=O)(c1ccc(O)cc1)c1ccc(O)cc1
Compound: 6-o-methyl-alpha-D-glucopyranose
SMILES: O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)COC
Compound: Ranupenin 3-rutinoside
SMILES: O1C([C@@H](O)C(O)C(O)[C@@H]1OC2=C(OC3=C(C2=O)C(O)=CC(OC)=C3O)C4=CC(O)=C(O)C=C4)CO[C@@H]5OC([C@H](O)[C@H](O)C5O)C
Compound: Quercetagetin 3,7-diglucoside
SMILES: O1C([C@@H](O)C(O)C(O)[C@@H]1OC=2C(=O)C=3C(OC2C4=CC(O)=C(O)C=C4)=CC(O[C@@H]5OC([C@H](O)[C@H](O)C5O)CO)=C(O)C3O)CO
Compound: Asparagoside D
SMILES: O1[C@@]2([C@@]([C@@]3([C@]([C@]4([C@@]([C@@]5([C@](CC4)(C[C@@H](O[C@@H]6O[C@@H]([C@@H](O[C@H]7O[C@H]([C@H](O)[C@@H](O)[C@@H]7O)CO)[C@H](O[C@@H]8O[C@@H]([C@@H](O)[C@H](O)[C@H]8O)CO)[C@H]6O)CO)CC5)[H])C)(CC3)[H])[H])(C2)[H])C)([C@@H]([C@]19OC[C@H](CC9)C)C)[H])[H]
Compound: Methyl 2,6-dihydroxybenzoate
SMILES: O(C(=O)C1=C(O)C=CC=C1O)C
Compound: 5'-Methoxybilobetin
SMILES: O1C=2C(C=3C=C(C=C(OC)C3OC)C=4OC=5C(C(=O)C4)=C(O)C=C(O)C5)=C(O)C=C(O)C2C(=O)C=C1C6=CC=C(O)C=C6
Compound: 2-Hydroxy-6-(8-tridecenyl)benzoic acid
SMILES: OC=1C(=C(CCCCCC/C=C\CCCCC)C=CC1)C(O)=O
Compound: Melongoside G
SMILES: O1C2C(C3(C(C4C(C5(C(CC4)CC(OC6OC(C(O)C(OC7OC(C(O)C(O)C7O)C)C6OC8OC(C(O)C(O)C8O)CO)CO)CC5)C)CC3)C2)C)C(C19OCC(CC9)C)C
Compound: Xanthoangelol D
SMILES: OC(CC=1C(O)=C(C=CC1OC)C(=O)/C=C/C2=CC=C(O)C=C2)C(C)=C
Compound: ent-7alpha,12beta-Dihydroxy-16-kauren-19,6beta-olide
SMILES: O1C2C3C(C4C5(C2O)CC(C(O)C4)C(C5)=C)(CCCC3(C1=O)C)C
Compound: Bilobetin
SMILES: O1C=2C(C=3C=C(C=4OC=5C(C(=O)C4)=C(O)C=C(O)C5)C=CC3OC)=C(O)C=C(O)C2C(=O)C=C1C6=CC=C(O)C=C6
Compound: Isorhamnetin 3-(6'''-acetylglucosyl)(1->6)-galactoside
SMILES: O1C([C@H](O)C(O)C(O)[C@@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(OC)=C(O)C=C4)CO[C@@H]5OC([C@@H](O)C(O)[C@H]5O)COC(=O)C
Compound: Scoparin 2''-xyloside
SMILES: O1C(C(OC2OCC(O)C(O)C2O)C(O)C(O)C1CO)C=3C=4OC(=CC(=O)C4C(O)=CC3O)C5=CC(OC)=C(O)C=C5
Compound: [10]-Shogaol
SMILES: O=C(\C=C\CCCCCCCCC)CCC1=CC(OC)=C(O)C=C1
Compound: 6,10,14,18-eicosatetraenoic acid
SMILES: OC(=O)CCCC/C=C/CC/C=C/CC/C=C/CC/C=C/C
Compound: Koryoginsenoside R1
SMILES: O(C1C2C(C3C(C4(C(C(CC4)C(OC5OC(C(O)C(O)C5O)CO)(CCC=C(C)C)C)C(O)C3)C)(C1)C)(CCC(O)C2(C)C)C)C6OC(C(O)C(O)C6O)COC(=O)/C=C/C
Compound: Quercetin 7-rutinoside
SMILES: O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC=2C=C3OC(=C(O)C(=O)C3=C(O)C2)C4=CC(O)=C(O)C=C4)CO[C@@H]5OC([C@H](O)[C@H](O)C5O)C
Compound: 5Z,11Z,14Z-Eicosatrien-8-ynoic acid
SMILES: OC(=O)CCC/C=C\CC#CC/C=C\C/C=C\CCCCC
Compound: Capsicoside C
SMILES: O1C2C(C3(C(C4C(C5(C(CC4)CC(OC6OC(C(OC7OC(C(O)C(O)C7OC8OC(C(O)C(O)C8O)CO)CO)C(O)C6O)CO)C(O)C5)C)CC3)C2)C)C(C1(OC)CCC(COC9OC(C(O)C(O)C9O)CO)C)C
Compound: Hebevinoside VII
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](OC(=O)C)[C@@H](O)[C@H]6O)COC(=O)C
Compound: N(2),N(2)-dimethylguanosine
SMILES: CN(C)c1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
Compound: Brosimacutin D
SMILES: O1C(C(O)CC2=C1C=CC3=C2O[C@@H](CC3=O)C4=CC=C(O)C=C4)(C)C
Compound: Sexangularetin 3-sophoroside
SMILES: O(C1C(O)[C@H](O)C(O[C@H]1OC2=C(OC3=C(C2=O)C(O)=CC(O)=C3OC)C4=CC=C(O)C=C4)CO)[C@@H]5OC([C@@H](O)C(O)[C@H]5O)CO
Compound: 18-Deoxysagittarol
SMILES: OC(CCC1(C2C(CCC1C)(C(=CCC2)C)C)C)(C)C=C
Compound: 3Z,6Z,9Z-Heptadecatriene
SMILES: C(CCCC)CC/C=C\C/C=C\C/C=C\CC
Compound: Oleanolic acid 3-[glucosyl-(1->4)-xyloside]
SMILES: O(C1C(C2C(C3C(C4(C(C5C(CC4)(CCC(C5)(C)C)C(O)=O)=CC3)C)(CC2)C)(CC1)C)(C)C)C6OCC(OC7OC(C(O)C(O)C7O)CO)C(O)C6O
Compound: Tagetiin
SMILES: O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=C(OC3=C(C2=O)C(O)=C(O)C(O)=C3)C4=CC(O)=C(O)C=C4)CO
Compound: 5,3',4'-Trihydroxy-7-methoxy-4-phenylcoumarin 5-O-xylosyl-(1->6)-glucoside
SMILES: O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC=2C3=C(OC(=O)C=C3C4=CC(O)=C(O)C=C4)C=C(OC)C2)CO[C@@H]5OC[C@@H](O)[C@H](O)C5O
Compound: Antibiotic CP 412065
SMILES: O1C2C3(C(C=4C(CC3)(C=CC4C(C)C)C)CC=C5C2C6(O)C(O)C(O)(C5O)COC16)C
Compound: Ganoderic acid DM
SMILES: O=C1C=2[C@]3([C@@]([C@](CC3)([C@@H](CC/C=C(\C)/C(O)=O)C)[H])(CCC2[C@@]4([C@](C(C(=O)CC4)(C)C)(C1)[H])C)C)C
Compound: Isoorientin 2''-O-gallate
SMILES: O1[C@](C(OC(=O)C2=CC(O)=C(O)C(O)=C2)[C@@H](O)[C@H](O)C1CO)(C3=C(O)C4=C(OC(=CC4=O)C5=CC(O)=C(O)C=C5)C=C3O)[H]
Compound: 2,22,25-trideoxyecdysone
SMILES: [H][C@@]1(CC[C@@]2(O)C3=CC(=O)[C@]4([H])C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C
Compound: 8-Epiisoivangustin
SMILES: O1C2CC3(C(CC2C(C1=O)=C)C(=CCC3O)C)C
Compound: Jujubasaponin VI
SMILES: O1C23OC4C(OC(C4)C(O)(C)C)(C3C5C(C6(C(C7(C(CC6)C(C(OC8OC(C(O)C(O)C8OC9OC(C(O)C(O)C9O)C)CO)CC7)(C)C)C)CC5)C)(C2)C1)C
Compound: Isoorientin 4'-O-glucoside-2''-O-(E)-caffeate
SMILES: O1[C@](C(OC(=O)/C=C/C2=CC(O)=C(O)C=C2)[C@@H](O)[C@H](O)C1CO)(C3=C(O)C4=C(OC(=CC4=O)C5=CC(O)=C(O[C@@H]6OC([C@@H](O)[C@H](O)C6O)CO)C=C5)C=C3O)[H]
Compound: Capsanthin 3,6-epoxide
SMILES: O1C2(C(C[C@]1(C[C@]2(O)C)[H])(C)C)/C=C/C(/C)=C/C=C/C(/C)=C/C=C/C=C(/C=C/C=C(/C=C/C(=O)[C@]3(C(C[C@H](O)C3)(C)C)C)\C)\C
Compound: 8-[1]-ladderane octanol
SMILES: OCCCCCCCCC1CC2C(C3C2C=CCC3)C=C1
Compound: Tragopogonsaponin M
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)CCC8=CC(OC)=C(O)C=C8)=O)C)C
Compound: Ginsenoyne M
SMILES: O1C2(CCC3C(CC3=C(CCC2CC=C1C#CC#CCC4OC4CCCCCCC)C)(C)C)C
Compound: Bractein
SMILES: O1C(C(O)C(O)C(O)C1OC=2C3=C(O/C(/C3=O)=C\C4=CC(O)=C(O)C(O)=C4)C=C(O)C2)CO
Compound: Hydroxysintaxanthin 5,6-epoxide
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(=O)C
Compound: 5-decen-1-ol
SMILES: OCCCC/C=C/CCCC
Compound: 5,6-Epoxy-5,6-dihydro-10'-apo-b,y-carotene-3,10'-diol
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\CO
Compound: Lagaspholones A
SMILES: O[C@@]1([C@]2([C@]3(C([C@]3(CCC([C@@]2(C4=C([C@H]1O)C[C@@H](C4=O)C)[H])=C)[H])(C)C)[H])[H])C
Compound: Odyssic acid
SMILES: OC(CCC(O)=O)C=C=CC#CC#CC
Compound: Butyl cinnamate
SMILES: O(CCCC)C(=O)\C=C\C1=CC=CC=C1
Compound: Isomollupentin 7-O-glucoside-2''-O-xyloside
SMILES: O(C1[C@@](OC[C@H](O)[C@@H]1O)(C2=C(O[C@@H]3OC([C@@H](O)[C@H](O)C3O)CO)C=C4OC(=CC(=O)C4=C2O)C5=CC=C(O)C=C5)[H])[C@@H]6OC[C@@H](O)[C@H](O)C6O
Compound: Cucurbitaxanthin A
SMILES: O1[C@@]2(C(C[C@]1(C[C@]2(O)C)[H])(C)C)/C=C/C(/C)=C/C=C/C(/C)=C/C=C/C=C(/C=C/C=C(/C=C/C=3C(C[C@H](O)CC3C)(C)C)\C)\C
Compound: (+)-delta-Cuprenen-4alpha-ol
SMILES: OC1=C[C@@]([C@@]2(C(CCC2)(C)C)C)(CCC1=C)[H]
Compound: Annoglabasin A
SMILES: O([C@@]1([C@]2(C[C@]3(C([C@]4(C(CC3)[C@](CCC4)(C)C=O)C)CC2)C1)[H])C(OC)=O)C(=O)C
Compound: Torosaflavone B
SMILES: O1[C@](C[C@@H](O)[C@@H](O)C1C)(C2=C(O)C3=C(OC(=CC3=O)C4=CC(O)=C(OC)C=C4)C=C2O)[H]
Compound: Daidzein 6''-O-acetate
SMILES: O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC2=CC=3OC=C(C(=O)C3C=C2)C4=CC=C(O)C=C4)COC(=O)C
Compound: Isobutyl cinnamate
SMILES: O(CC(C)C)C(=O)/C=C/C1=CC=CC=C1
Compound: 8-deoxy-J2-IsoP
SMILES: O=C1[C@@H](CCCCC)/C(/C=C1)=C\C=C\C/C=C\CCCC(O)=O
Compound: Homofukinolide
SMILES: O([C@@H]1[C@@]2([C@](C[C@@]13C(COC3=O)=C)([C@H](CC[C@@H]2OC(=O)/C(/C)=C\C)C)C)[H])C(=O)/C(/C)=C\C
Compound: Capsochrome
SMILES: O1C2(C(C(CC(O)C2)(C)C)=CC1\C(\C)=C/C=C/C=C(/C=C\C=C(\C=C/C=C(\C=C\C(=O)C3(C(CC(O)C3)(C)C)C)/C)/C)\C)C
Compound: Alternanthin
SMILES: O1[C@@](CC(O)[C@H](O)[C@H]1C)(C2=C(O)C3=C(OC(=CC3=O)C4=CC(OC)=C(O)C=C4)C=C2O)[H]
Compound: 2-Butyl-3-phenyl-2-propen-1-al
SMILES: O=C\C(\CCCC)=C/C1=CC=CC=C1
Compound: PS(P-20:0/22:4(7Z,10Z,13Z,16Z))
SMILES: P(OC[C@H](OC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)CO/C=C\CCCCCCCCCCCCCCCCCC)(OC[C@H](N)C(O)=O)(O)=O
Compound: 4beta-8-Daucen-4-ol
SMILES: OC1(C2C(CC1)(CC=C(CC2)C)C)C(C)C
Compound: Dicliripariside C
SMILES: O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC2=C(OC)C(O)=C3OC(=CC(=O)C3=C2)C4=CC=C(OC)C=C4)CO[C@@H]5OC([C@H](O)C(O)[C@@H]5O)C
Compound: Hordatine B glucoside
SMILES: O1C(C(O)C(O)C(O)C1OC2=CC=C(C3OC4=C(C3C(=O)NCCCCN=C(N)N)C=C(C=C4OC)/C=C\C(=O)NCCCCN=C(N)N)C=C2)CO
Compound: 13-keto-9Z,11E,15Z-octadecatrienoic acid
SMILES: OC(=O)CCCCCCC\C=C/C=C/C(=O)C/C=C\CC
Compound: Duryl aldehyde
SMILES: O=CC1=C(C=C(C(=C1)C)C)C
Compound: Kaempferol 3-(2''-p-coumarylglucoside)
SMILES: O1C([C@@H](O)C(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: 3-Caren-5-one
SMILES: O=C1C2C(C2CC(=C1)C)(C)C
Compound: Formononetin 7-O-xylosyl-(1->6)-glucoside
SMILES: O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC2=CC=3OC=C(C(=O)C3C=C2)C4=CC=C(OC)C=C4)CO[C@@H]5OC[C@@H](O)[C@H](O)C5O
Compound: Capsorubinidione
SMILES: O=C1CC(C(C1)(C)C(=O)/C=C\C(\C)=C\C=C/C(/C)=C/C=C/C=C(/C=C/C=C(\C=C\C(=O)C2(C(CC(=O)C2)(C)C)C)/C)\C)(C)C
Compound: 11-cis-3,4-didehydroretinol
SMILES: OC/C=C(/C=C\C=C(\C=C\C=1C(CC=CC1C)(C)C)/C)\C
Compound: Ginsenoyne G
SMILES: O1C(C1CC#CC#CC(OC(=O)C)CC)CCCCCCC
Compound: Leucopelargonidin 3-O-glucoside
SMILES: O([C@@H]1OC([C@@H](O)C(O)C1O)CO)[C@@H]2[C@H](OC=3C(C2O)=C(O)C=C(O)C3)C4=CC=C(O)C=C4
Compound: 7,10,13-Eicosatriynoic acid
SMILES: OC(=O)CCCCCC#CCC#CCC#CCCCCCC
Compound: 5,2',4',5'-Tetrahydroxy-7-methoxy-4-phenylcoumarin 5-O-glucoside
SMILES: O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC=2C=3C(C=4C(O)=CC(O)=C(O)C4)=CC(OC3C=C(OC)C2)=O)CO
Compound: 3Z,6Z,9Z-Octadecatriene
SMILES: C(CCCC)CCC/C=C\C/C=C\C/C=C\CC
Compound: Kaempferol 3-sophoroside-7-(2''-ferulylglucoside)
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)C4OC(=O)/C=C/C5=CC(OC)=C(O)C=C5)CO)C3)C6=CC=C(O)C=C6)CO)[C@@H]7OC([C@@H](O)C(O)[C@H]7O)CO
Compound: Kaempferol 3-(6G-malonylneohesperidoside)
SMILES: O(C1[C@@H](O)[C@H](O)C(O[C@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC=C(O)C=C4)COC(=O)CC(O)=O)[C@@H]5OC([C@H](O)C(O)[C@@H]5O)C
Compound: 5E,9-decadienoic acid
SMILES: OC(=O)CCC/C=C/CCC=C
Compound: 3-pentadecynoic acid
SMILES: OC(=O)CC#CCCCCCCCCCCC
Compound: Campherene-2,13-diol
SMILES: OC1C2(C(C(C1)CC2)(CC/C=C(\CO)/C)C)C
Compound: (9Z,11E)-12-((3S,5R)-5-((R)-1-hydroxypropyl)-1,2-dioxolan-3-yl)dodeca-9,11-dienoic acid
SMILES: O1O[C@@H](C[C@@]1([C@H](O)CC)[H])/C=C/C=C\CCCCCCCC(O)=O
Compound: Genistein 7,4'-bis(O-glucosylapioside)
SMILES: O(C[C@@]1(O)C(O)[C@@H](OC1)OC=2C=C3OC=C(C4=CC=C(O[C@@H]5OCC(O)([C@@H]5O)CO[C@@H]6OC([C@@H](O)[C@H](O)C6O)CO)C=C4)C(=O)C3=C(O)C2)[C@H]7OC([C@H](O)C(O)C7O)CO
Compound: (+)-2-Sterpurene-6-ol
SMILES: O[C@]12[C@](C[C@]3(C(=C1C)CC(C3)(C)C)[H])(CC2)C
Compound: 3Z,6E,8E-Dodecatrien-1-ol
SMILES: OCC/C=C\C\C=C\C=C\CCC
Compound: Petunidin 3-galactoside
SMILES: O1C(C(O)C(O)C(O)C1OC=2C(=[O+]C=3C(C2)=C(O)C=C(O)C3)C=4C=C(OC)C(O)=C(O)C4)CO
Compound: (22E)-(24R)-24,25-dihydroxy-22,23-didehydrovitamin D3
SMILES: O[C@H](\C=C\[C@H]([C@@]1([C@@]2([C@@](CC1)(/C(/CCC2)=C/C=C\3/C[C@@H](O)CCC3=C)[H])C)[H])C)C(O)(C)C
Compound: 4Z,8Z,11Z-Heptadecatriene
SMILES: C(CCC)C/C=C\C/C=C\CC/C=C\CCC
Compound: Matteuorienate B
SMILES: O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC2=C(C=3O[C@@H](CC(=O)C3C(O)=C2C)C4=CC=CC=C4)C)COC(=O)CC(O)(CC(O)=O)C
Compound: Fluphenazine Sulfoxide
SMILES: S1(=O)C2=C(N(CCCN3CCN(CC3)CCO)C=4C1=CC=CC4)C=C(C=C2)C(F)(F)F
Compound: 8-oxo-9,11-octadecadiynoic acid
SMILES: OC(=O)CCCCCCC(=O)C#CC#CCCCCCC
Compound: 8,11,14,18-Eicosatetraynoic acid
SMILES: OC(=O)CCCCCCC#CCC#CCC#CCCCCC
Compound: Maritimetin 6-(6''-acetylglucoside)
SMILES: O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC2=C(O)C=3OC(C(=O)C3C=C2)=CC4=CC(O)=C(O)C=C4)COC(=O)C
Compound: Quercetin 3-gentiobioside-7-glucuronide
SMILES: O1C([C@@H](O)C(O)C(O)[C@@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O[C@@H]4OC([C@@H](O)[C@H](O)C4O)C(O)=O)C3)C5=CC(O)=C(O)C=C5)CO[C@@H]6OC([C@@H](O)[C@H](O)C6O)CO
Compound: 6-{[2-({4,5-dihydroxy-6-methyl-2-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]oxan-3-yl}oxy)-3,5-dihydroxy-6-methyloxan-4-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: O(C1C(O)C(O)C(OC1OCC2OC(O)C(O)C(O)C2O)C)C3OC(C(O)C(OC4OC(C(O)C(O)C4O)C(O)=O)C3O)C
Compound: 12-deoxy-J2-IsoP
SMILES: O=C1/C(/[C@@H](CCCC(O)=O)C=C1)=C/C=C/C/C=C\CCCCC
Compound: Transilitin
SMILES: O1C(=C(OC)C(=O)C2=C1C(O)=C(O)C=C2)C3=CC(O)=C(O)C=C3
Compound: Catechin 4'-O-beta-D-glucopyranoside
SMILES: O1C([C@@H](O)C(O)C(O)[C@@H]1OC2=C(O)C=C([C@H]3OC=4C(C[C@@H]3O)=C(O)C=C(O)C4)C=C2)CO
Compound: Quercetin 3-(2''-galloylgalactoside)
SMILES: O1C([C@H](O)C(O)[C@@H](OC(=O)C2=CC(O)=C(O)C(O)=C2)[C@@H]1OC3=C(OC=4C(C3=O)=C(O)C=C(O)C4)C5=CC(O)=C(O)C=C5)CO
Compound: ent-9-A1-PhytoP
SMILES: O[C@H](CCCCCCCC(O)=O)\C=C\[C@@H]1[C@H](CC)C=CC1=O
Compound: 4,4,14alpha-trimethyl-5alpha-cholest-9(11),24-dien-3beta-ol
SMILES: O[C@@H]1C([C@]2([C@@](C=3C([C@]4([C@@]([C@](CC4)([C@@H](CCC=C(C)C)C)[H])(CC3)C)C)CC2)(CC1)C)[H])(C)C
Compound: 1-epi-bicyclosesquiphellandrene
SMILES: [H][C@@]12CCC(=C)C=C1[C@@H](CC[C@H]2C)C(C)C
Compound: 2'-hydroxypropiophenone
SMILES: OC=1C(C(=O)CC)=CC=CC1
Compound: O-propyl isopropylphosphonate
SMILES: P(OCCC)([O-])(=O)C(C)C
Compound: 2,3,5-trichloromaleylacetic acid
SMILES: OC(=O)C(Cl)C(=O)C(\Cl)=C(\Cl)C(O)=O
Compound: 4-nitro-1,3-phenylenediamine
SMILES: [O-][N+](=O)C1=C(N)C=C(N)C=C1
Compound: 3,17,20-trihydroxy-pregn-5-en-11-one
SMILES: O[C@]1([C@@]2([C@]([C@]3([C@@]([C@@]4(C(=CC3)CC(O)CC4)C)(C(=O)C2)[H])[H])(CC1)[H])C)C(O)C
Compound: Isohexonic acid
SMILES: OC(C(O)C(O)C(O)=O)C(O)CO
Compound: PYR-41
SMILES: [H]C(C1=CC=C(O1)[N+]([O-])=O)=C1C(=O)NN(C1=O)C1=CC=C(C=C1)C(=O)OCC
Compound: prespatane
SMILES: [H][C@@]12CC[C@H](C)[C@]1([H])[C@@]1([H])[C@H](CC[C@@]21C)C(C)=C
Compound: talaropentaene
SMILES: [H]C12CC\C(C)=C\CC\C(C)=C\CC1(C)CC=C2C(C)CC\C=C(/C)CCC=C(C)C
Compound: nystatin A2
SMILES: [H][C@]12C[C@@H](O[C@@H]3O[C@H](C)[C@@H](O)[C@H](N)[C@@H]3O)\C=C\C=C\C=C\C=C\CC\C=C\C=C\[C@H](C)[C@@H](O)[C@@H](C)[C@H](C)OC(=O)C[C@H](O)C[C@H](O)C[C@H](O)CCC[C@H](O)C[C@](O)(C[C@H](O)[C@H]1C(O)=O)O2
Compound: 2,3,5-trichloro-cis,cis-muconate(2-)
SMILES: [O-]C(=O)C(\Cl)=C/C(/Cl)=C(/Cl)C([O-])=O
Compound: macrophomene
SMILES: [H][C@@]12CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\[C@@]1([H])C2(C)C
Compound: colleterpenol
SMILES: CC(C)=CCC\C(C)=C\CC[C@](C)(O)[C@@H]1CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\C1
Compound: chrysodiene
SMILES: [C@]12(CC=C(C3=C(C[C@]1(CC[C@H]2C(C)C)C)[C@@H](CC3)C)C)[H]
Compound: ent-bonnadiene
SMILES: [H][C@]12C=C(C)CC[C@]11[C@@H](C)CCC1=C(C)CC[C@H]2C(C)C
Compound: wanjudiene
SMILES: C1C[C@@H](C=2[C@@]13[C@](C=C(CC2)C)([C@@H](CC[C@H]3C)C(C)C)[H])C
Compound: 10-epi-alpha-cubebene
SMILES: C1[C@@]23[C@@](C2C(=C1)C)([C@@H](CC[C@@H]3C)C(C)C)[H]
Compound: 10-epi-beta-cubebene
SMILES: C1[C@@]23[C@@](C2C(=C)C1)([C@@H](CC[C@@H]3C)C(C)C)[H]
Compound: cadina-3,5-diene
SMILES: C1[C@]2(C(=CC(=C1)C)[C@@H](CC[C@H]2C)C(C)C)[H]
Compound: cis-muurola-4(15)5-diene
SMILES: C1[C@]2(C(=CC(C1)=C)[C@@H](CC[C@@H]2C)C(C)C)[H]
Compound: 1,10-di-epi-cubenol
SMILES: C1[C@]2([C@@](C=C(C1)C)([C@@H](CC[C@@H]2C)C(C)C)[H])O
Compound: (5R,12R,14S)-dolasta-1(15),8-diene
SMILES: C=1(CC[C@]2(C1CC[C@@]3([C@@](C2)(C(CCC3)=C)[H])C)C)C(C)C
Compound: delta-araneosene
SMILES: CC(C)C1=C2CC\C(C)=C\CC\C(C)=C\C[C@@]2(C)CC1
Compound: bisfarnesyl ether
SMILES: CC(=CCC/C(=C/CC/C(=C/COC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)/C)/C)C
Compound: 4-methoxytyraminium
SMILES: COC1=C(O)C=C(CC[NH3+])C=C1
Compound: 4-O-methyl-L-dopa zwitterion
SMILES: COC1=CC=C(C[C@H]([NH3+])C([O-])=O)C=C1O
Compound: (2R,3S,11R)-N-acetyl-aszonalenin zwitterion
SMILES: C=CC(C)(C)[C@]12C[C@]3([H])C(=[NH+]C4=CC=CC=C4C(N3[C@@]1([H])N(C5=CC=CC=C52)C(=O)C)=O)[O-]
Compound: discoidol
SMILES: C1C=2[C@]([C@H](CC1)C)(C[C@H](CC2)C(C)(C)O)C
Compound: (Z)-PYR-41
SMILES: CCOC(=O)C1=CC=C(C=C1)N1NC(=O)\C(=C\C2=CC=C(O2)[N+]([O-])=O)C1=O
Compound: (E)-PYR-41
SMILES: CCOC(=O)C1=CC=C(C=C1)N1NC(=O)\C(=C/C2=CC=C(O2)[N+]([O-])=O)C1=O
Compound: mollebenzylanol A
SMILES: [H][C@@]12[C@@H](O)[C@H](O)C(C)(C)[C@]11O[C@@](C)(O[C@@H]1CC1=CC=CC(C)=C1)[C@H]2C
Compound: mollebenzylanol B
SMILES: [H][C@@]12[C@@H](O)[C@H](O)C(C)(C)[C@]11O[C@@](C)(O[C@@H]1CC1=CC=CC(C)=C1)[C@@H]2C
Compound: cyclo(L-tryptophyl-L-alanyl)
SMILES: O=C1N[C@H](C(=O)N[C@H]1CC=2C=3C(NC2)=CC=CC3)C
Compound: preechinulin
SMILES: O=C1N[C@H](C(=O)N[C@H]1CC=2C=3C(NC2C(C=C)(C)C)=CC=CC3)C
Compound: neoechinulin  A
SMILES: O=C\1N[C@H](C(=O)N/C1=C/C=2C=3C(NC2C(C=C)(C)C)=CC=CC3)C
Compound: neoechinulin B (anion)
SMILES: O=C\1NC(C(=O)[N-]/C1=C/C=2C=3C(NC2C(C=C)(C)C)=CC=CC3)=C
Compound: tardioxopiperazine B
SMILES: O=C1N[C@H](C(=O)N[C@H]1CC=2C=3C(NC2C(C=C)(C)C)=C(C=CC3)CC=C(C)C)C
Compound: tardioxopiperazine A
SMILES: O=C1N[C@H](C(=O)N[C@H]1CC=2C=3C(NC2C(C=C)(C)C)=CC=C(C3)CC=C(C)C)C
Compound: variecolorin L
SMILES: O=C1N[C@H](C(=O)N[C@H]1CC=2C=3C(NC2C(C=C)(C)C)=CC=C(C3CC=C(C)C)CC=C(C)C)C
Compound: variecolorin G
SMILES: O=C\1N[C@H](C(=O)N/C1=C/C=2C=3C(NC2C(C=C)(C)C)=C(C=CC3)CC=C(C)C)C
Compound: isoechinulin A
SMILES: O=C\1N[C@H](C(=O)N/C1=C/C=2C=3C(NC2C(C=C)(C)C)=CC=C(C3)CC=C(C)C)C
Compound: dehydroechinulin
SMILES: O=C\1N[C@H](C(=O)N/C1=C/C=2C=3C(NC2C(C=C)(C)C)=C(C=C(C3)CC=C(C)C)CC=C(C)C)C
Compound: isoechinulin B
SMILES: O=C\1NC(C(=O)N/C1=C/C=2C=3C(NC2C(C=C)(C)C)=CC=C(C3)CC=C(C)C)=C
Compound: 7-dimethylallyl neoechinulin B anion
SMILES: O=C\1NC(C(=O)[N-]/C1=C/C=2C=3C(NC2C(C=C)(C)C)=C(C=CC3)CC=C(C)C)=C
Compound: 7-dimethylallyl isoechinulin B anion
SMILES: O=C\1NC(C(=O)[N-]/C1=C/C=2C=3C(NC2C(C=C)(C)C)=C(C=C(C3)CC=C(C)C)CC=C(C)C)=C
Compound: 1,3-Dimethyl-2-imidazolidinon
SMILES: O=C1N(CCN1C)C
Compound: N-(2,4-dimethylphenyl)formamide
SMILES: O=CNC1=C(C=C(C=C1)C)C
Compound: 6-Methoxyflavone
SMILES: O1C2=C(C(=O)C=C1C3=CC=CC=C3)C=C(OC)C=C2
Compound: Cyclopenin
SMILES: O1C2(N(C(=O)C=3C(NC2=O)=CC=CC3)C)C1C4=CC=CC=C4
Compound: alpha-guaiaconic acid
SMILES: O1C(=C(C(=C1C2=CC(OC)=C(O)C=C2)C)C)C3=CC(OC)=C(O)C=C3
Compound: Gmelinol
SMILES: O1C(C2(O)C(C(OC2)C3=CC(OC)=C(OC)C=C3)C1)C4=CC(OC)=C(OC)C=C4
Compound: Jaeschkeanadiol
SMILES: O[C@@]1([C@]2([C@](CC1)(CC=C(C[C@@H]2O)C)C)[H])C(C)C
Compound: PE-Cer(d16:2(4E,6E)/16:0)
SMILES: P(OC[C@H](NC(=O)CCCCCCCCCCCCCCC)[C@H](O)/C=C/C=C/CCCCCCCCC)(OCCN)(O)=O
Compound: 4-O-methyl-L-dopa
SMILES: COC1=CC=C(C[C@H](N)C(O)=O)C=C1O
Compound: isoechinulin B anion
SMILES: O=C\1NC(C(=O)[N-]/C1=C/C=2C=3C(NC2C(C=C)(C)C)=CC=C(C3)CC=C(C)C)=C
Compound: 17alpha-hydroxywithaferin A
SMILES: [C@]123[C@@]([C@]4(CC[C@]5([C@]([C@@]4(C[C@H]1O2)[H])(CC[C@@]5([C@H](C)[C@@]6(OC(=O)C(=C(C6)C)CO)[H])O)[H])C)[H])(C(=O)C=C[C@@H]3O)C
Compound: okaramine C
SMILES: [H][C@@]12C[C@]3(O)C4=CC=CC=C4N([C@]3([H])N1C(=O)[C@H](CC1=C(NC3=C1C=CC=C3)C(C)(C)C=C)NC2=O)C(C)(C)C=C
Compound: 17alpha-sitoindoside IX
SMILES: [C@]123[C@@]([C@]4(CC[C@]5([C@]([C@@]4(C[C@H]1O2)[H])(CC[C@@]5([C@H](C)[C@@]6(OC(=O)C(=C(C6)C)CO[C@@H]7O[C@@H]([C@@H](O)[C@H](O)[C@H]7O)CO)[H])O)[H])C)[H])(C(=O)C=C[C@@H]3O)C
Compound: alpha-D-Manp-(1->3)-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]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O
Compound: 27-hydroxysterols
SMILES: C12C(C3CCC4C(C3CC1)CCC4C(C)C5OC(=O)C(=C(C5)C)CO)CCCC2
Compound: sterol 27-beta-D-glucosides
SMILES: C12C(C3CCC4C(C3CC1)CCC4C(C)C5OC(=O)C(=C(C5)C)CO[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O)CO)CCCC2
Compound: 27-hydroxywithanone
SMILES: [C@H]([C@@]1(O)CC[C@]2([C@@]3([C@H]4[C@@H]([C@]5(CC=CC(=O)[C@@]5([C@]3(CC[C@@]21C)[H])C)O)O4)[H])[H])([C@@]6(OC(C(=C(C6)C)CO)=O)[H])C
Compound: withanone 27-O-beta-D-glucoside
SMILES: O[C@H]1[C@H](O)[C@H](O[C@H]([C@@H]1O)OCC=2C(O[C@@]([C@H]([C@@]3(O)CC[C@]4([C@@]5([C@H]6[C@@H]([C@]7(CC=CC(=O)[C@@]7([C@]5(CC[C@@]43C)[H])C)O)O6)[H])[H])C)(CC2C)[H])=O)CO
Compound: 5alpha,6beta,17alpha,27-tetrahydroxywithanolide
SMILES: [C@H]([C@@]1(O)CC[C@]2([C@@]3(C[C@H]([C@]4(CC=CC(=O)[C@@]4([C@]3(CC[C@@]21C)[H])C)O)O)[H])[H])([C@@]5(OC(C(=C(C5)C)CO)=O)[H])C
Compound: 5alpha,6beta,17alpha-trihydroxywithanolide 27-O-beta-D-glucoside
SMILES: O[C@H]1[C@H](O)[C@H](O[C@H]([C@@H]1O)OCC=2C(O[C@@]([C@H]([C@@]3(O)CC[C@]4([C@@]5(C[C@H]([C@]6(CC=CC(=O)[C@@]6([C@]5(CC[C@@]43C)[H])C)O)O)[H])[H])C)(CC2C)[H])=O)CO
Compound: alpha-L-iduronate
SMILES: O[C@@H]1O[C@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=O
Compound: acetonitrile-d3
SMILES: N#CC([H])([H])[H]
Compound: benzene-d6
SMILES: C1(=C(C(=C(C(=C1[2H])[2H])[2H])[2H])[2H])[2H]
Compound: N,N-dimethylformamide-d7
SMILES: O=C(N(C([2H])([2H])[2H])C([2H])([2H])[2H])[2H]
Compound: dimethyl sulfoxide-d6
SMILES: S(=O)(C([2H])([2H])[2H])C([2H])([2H])[2H]
Compound: dichloromethane-d2
SMILES: ClC(Cl)([H])[H]
Compound: ethanol-d6
SMILES: O(C(C([H])([H])[H])([H])[H])[H]
Compound: nitrobenzene-d5
SMILES: [O-][N+](=O)C1=C(C(=C(C(=C1[2H])[2H])[2H])[2H])[2H]
Compound: nitromethane-d3
SMILES: [O-][N+](=O)C([2H])([2H])[2H]
Compound: pyridine-d5
SMILES: N1=C(C(=C(C(=C1[2H])[2H])[2H])[2H])[2H]
Compound: oxolane-d8
SMILES: O1C(C(C(C1([H])[H])([H])[H])([H])[H])([H])[H]
Compound: toluene-d8
SMILES: C1(=C(C(=C(C(=C1[2H])[2H])[2H])[2H])[2H])C([2H])([2H])[2H]
Compound: acetic acid-d4
SMILES: O(C(=O)C([2H])([2H])[2H])[2H]
Compound: trifluoroacetic acid-d1
SMILES: FC(F)(F)C(O[2H])=O
Compound: gamma-L-glutamylspermidine(2+)
SMILES: N(CCCC[NH2+]CCC[NH3+])C(CC[C@@H](C(=O)[O-])[NH3+])=O
Compound: gamma-L-glutamylspermine(3+)
SMILES: N(CCC[NH2+]CCCC[NH2+]CCC[NH3+])C(CC[C@@H](C(=O)[O-])[NH3+])=O
Compound: gamma-L-glutamylcadaverine(1+)
SMILES: N(CCCCC[NH3+])C(CC[C@@H](C(=O)[O-])[NH3+])=O
Compound: gamma-L-glutamylethanolamide zwitterion
SMILES: N(CCO)C(CC[C@@H](C(=O)[O-])[NH3+])=O
Compound: 2-arachidonoyl-sn-glycero-3-phospho-(1D-myo-inositol)(1-)
SMILES: P(OC[C@@H](CO)OC(CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)(=O)(O[C@H]1[C@@H]([C@H]([C@@H]([C@H]([C@H]1O)O)O)O)O)[O-]
Compound: fluchloraminopyr
SMILES: C[C@@H](OC1=NC(F)=C(Cl)C(N)=C1Cl)C(O)=O
Compound: 2-[(4-amino-3,5-dichloro-6-fluoropyridin-2-yl)oxy]propanoic acid
SMILES: CC(OC1=NC(F)=C(Cl)C(N)=C1Cl)C(O)=O
Compound: fluchloraminopyr-tefuryl
SMILES: C[C@@H](OC1=NC(F)=C(Cl)C(N)=C1Cl)C(=O)OCC1CCCO1
Compound: psilocinium
SMILES: C=1C=CC(=C2C(=CNC12)CC[NH+](C)C)O
Compound: aeruginascin(1-)
SMILES: C=1C=CC(=C2C(=CNC12)CC[N+](C)(C)C)OP([O-])(=O)[O-]
Compound: 4-hydroxy-N,N,N-trimethyltryptamine(1+)
SMILES: C=1C=CC(=C2C(=CNC12)CC[N+](C)(C)C)O
Compound: 2-(2,4-dihydroxy-6-oxidobenzoyl)-5-hydroxy-3-methylbenzenolate
SMILES: CC1=C(C(=O)C2=C(O)C=C(O)C=C2[O-])C(=CC(=C1)O)[O-]
Compound: norlichexanthone(1-)
SMILES: C12=C(C(C3=C(C=C(C=C3O1)[O-])C)=O)C(=CC(=C2)O)O
Compound: griseophenone D(1-)
SMILES: OC1=C(C(=O)C2=C(C)C=C(O)C=C2[O-])C(=CC(=C1)OC)[O-]
Compound: griseophenone C(1-)
SMILES: OC1=C(C(=O)C2=C(C)C=C(O)C=C2OC)C(=CC(=C1)OC)[O-]
Compound: griseophenone B(2-)
SMILES: [O-]C1=C(C(=O)C2=C(C)C=C(O)C=C2OC)C(=C(C(=C1)OC)Cl)[O-]
Compound: desmethyl-dehydrogriseofulvin
SMILES: OC1=C2C(=O)[C@]3(C(OC)=CC(=O)C=C3C)OC2=C(C(=C1)OC)Cl
Compound: (-)-beta-barbatene
SMILES: C[C@]12CCC(=C)[C@H](C1)[C@@]3([C@]2(CCC3)C)C
Compound: (S)-nephthenol
SMILES: [C@@H]1(CCC(=CCCC(=CCCC(=CC1)C)C)C)C(C)(C)O
Compound: beta-araneosene
SMILES: C1C[C@@]2([C@@](C1=C(C)C)(CCC(=CCCC(=CC2)C)C)[H])C
Compound: L-alpha-D-Hep-(1->3)-4-O-phospho-L-alpha-D-Hep-(1->5)-[alpha-Kdo-(2->4)]-alpha-Kdo-(2->6)-lipid A(8-)
SMILES: [C@H]1([C@H]([C@H]([C@@H]([C@](O1)([C@H](CO)O)[H])OP(=O)([O-])[O-])O[C@@H]2[C@H]([C@H]([C@@H]([C@](O2)([C@H](CO)O)[H])O)O)O)O)O[C@@H]3[C@@H](C[C@](O[C@@]3([C@@H](CO)O)[H])(OC[C@@H]4[C@@H](OP(=O)([O-])[O-])[C@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@H](OC[C@@H]5[C@H]([C@@H]([C@H]([C@H](O5)OP(=O)([O-])[O-])NC(=O)C[C@@H](CCCCCCCCCCC)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O)O4)C([O-])=O)O[C@]6(C([O-])=O)C[C@@H](O)[C@H]([C@](O6)([C@H](O)CO)[H])O
Compound: L-alpha-D-Hep-(1->7)-L-alpha-D-Hep-(1->3)-4-O-phospho-L-alpha-D-Hep-(1->5)-[alpha-Kdo-(2->4)]-alpha-Kdo-(2->6)-lipid A(8-)
SMILES: [C@H]1([C@H]([C@H]([C@@H]([C@](O1)([C@H](CO[C@@H]2[C@H]([C@H]([C@@H]([C@](O2)([C@H](CO)O)[H])O)O)O)O)[H])OP(=O)([O-])[O-])O[C@@H]3[C@H]([C@H]([C@@H]([C@](O3)([C@H](CO)O)[H])O)O)O)O)O[C@@H]4[C@@H](C[C@](O[C@@]4([C@@H](CO)O)[H])(OC[C@@H]5[C@@H](OP(=O)([O-])[O-])[C@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@H](OC[C@@H]6[C@H]([C@@H]([C@H]([C@H](O6)OP(=O)([O-])[O-])NC(=O)C[C@@H](CCCCCCCCCCC)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O)O5)C([O-])=O)O[C@]7(C([O-])=O)C[C@@H](O)[C@H]([C@](O7)([C@H](O)CO)[H])O
Compound: yaequinolone E
SMILES: O[C@]1([C@@H](OC)C(=O)NC2=C1C(O)=C(C=C2)/C=C/C(=C)C)C3=CC=C(OC)C=C3
Compound: [(1'E)-3'-hydroxy-3',7'-dimethylocta-1',6'-dien-1'-yl]-quinolinone B
SMILES: O[C@]1([C@@H](OC)C(=O)NC2=C1C(O)=C(C=C2)/C=C/C(CCC=C(C)C)(C)O)C3=CC=C(OC)C=C3
Compound: [(1'E)-5'-(3',3'-dimethyloxiran-2'-yl)-3'-hydroxy-3'-methylpent-1'-en-1'-yl]-quinolinone B
SMILES: O[C@]1([C@@H](OC)C(=O)NC2=C1C(O)=C(C=C2)/C=C/C(CCC3C(C)(C)O3)(C)O)C4=CC=C(OC)C=C4
Compound: (3R)-3-[(carboxylmethyl)amino]butanoic acid zwitterion(1-)
SMILES: C[C@H](CC([O-])=O)[NH2+]CC(=O)[O-]
Compound: (3R)-3-{[carboxy(hydroxy)methyl]amino}butanoic acid zwitterion(1-)
SMILES: C[C@H](CC([O-])=O)[NH2+]C(C(=O)[O-])O
Compound: (3R)-3-isocyanylbutanoate
SMILES: C[C@H](CC([O-])=O)[N+]#[C-]
Compound: (+)-beta-barbatene
SMILES: C[C@@]12CCC(=C)[C@@H](C1)[C@]3([C@@]2(CCC3)C)C
Compound: sn-3-(O-farnesylgeranyl)glycerol 1-phosphate(2-)
SMILES: C(C/C=C(\C)/CC\C=C(\CCC=C(C)C)/C)/C(/C)=C/CC/C(/C)=C/COC[C@@H](COP(=O)([O-])[O-])O
Compound: 2,3-bis-O-(geranylfarnesyl)-sn-glycerol 1-phosphate(2-)
SMILES: C(C/C=C(\C)/CC\C=C(\CCC=C(C)C)/C)/C(/C)=C/CC/C(/C)=C/COC[C@@H](COP(=O)([O-])[O-])OC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C)\C
Compound: phenyl phosphate(2-)
SMILES: P(=O)([O-])(OC1=CC=CC=C1)[O-]
Compound: 2-aminoisobutanoic acid zwitterion
SMILES: C(C([NH3+])(C)C)(=O)[O-]
Compound: menaquinol-4
SMILES: C1(O)=C(C)C(=C(O)C2=CC=CC=C12)C/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C
Compound: O-phospho-3-sulfolactate(4-)
SMILES: O=S(=O)(CC(C([O-])=O)OP([O-])([O-])=O)[O-]
Compound: sulfoacrylate
SMILES: O=S(=O)(C=CC([O-])=O)[O-]
Compound: 3-sulfo propionyl L-cysteine(1-)
SMILES: O=S(=O)(CC(C(O)=O)SC[C@@H](C(=O)[O-])[NH3+])[O-]
Compound: sulfoethanethioaldehyde
SMILES: O=S(=O)(CC=S)[O-]
Compound: discodiene
SMILES: C1C=2[C@]([C@H](CC1)C)(CC=CC2)C
Compound: delphinidin 3-O-beta-D-galactoside(1-)
SMILES: C1=C(C=C2[O+]=C(C(=CC2=C1[O-])O[C@@H]3O[C@@H]([C@@H]([C@@H]([C@H]3O)O)O)CO)C4=CC(=C(O)C(=C4)O)O)[O-]
Compound: peonidin 3-O-beta-D-galactoside betaine
SMILES: C1=C(C=C2[O+]=C(C(=CC2=C1[O-])O[C@@H]3O[C@@H]([C@@H]([C@@H]([C@H]3O)O)O)CO)C4=CC(=C(O)C=C4)OC)O
Compound: pelargonidin 3-O-beta-D-galactoside betaine
SMILES: C1=C(C=C2[O+]=C(C(=CC2=C1[O-])O[C@@H]3O[C@@H]([C@@H]([C@@H]([C@H]3O)O)O)CO)C4=CC=C(O)C=C4)O
Compound: malvidin 3-O-beta-D-galactoside betaine
SMILES: C1=C(C=C2[O+]=C(C(=CC2=C1[O-])O[C@@H]3O[C@@H]([C@@H]([C@@H]([C@H]3O)O)O)CO)C4=CC(=C(O)C(=C4)OC)OC)[O-]
Compound: petunidin(1-)
SMILES: C1=2C([O+]=C(C3=CC(=C(C(=C3)OC)O)O)C(=C1)[O-])=CC(=CC2[O-])O
Compound: petunidin 3-O-beta-D-galactoside betaine
SMILES: C1(=C(O[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO)C=C3C(=[O+]1)C=C(O)C=C3[O-])C4=CC(=C(O)C(=C4)OC)O
Compound: petunidin 3-O-beta-D-glucoside betaine
SMILES: C1(=C(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO)C=C3C(=[O+]1)C=C(O)C=C3[O-])C4=CC(=C(O)C(=C4)OC)O
Compound: an alpha-neoclovene
SMILES: C12(C3(C(=CCC1)C)CCC2C(C3)(C)C)C
Compound: a bicycloelemene
SMILES: C1(C2C(C(CCC12)(C=C)C)C(=C)C)(C)C
Compound: N(6),N(6)-dimethyl-L-lysinium
SMILES: C([NH+](C)C)CCC[C@@H](C([O-])=O)[NH3+]
Compound: N,N-dimethyl-cadaverine(+2)
SMILES: C(CC[NH3+])CC[NH+](C)C
Compound: (6S)-6-ammonio-3,3-dimethyl-2-oxoheptanedioate
SMILES: C(C(=O)C(CC[C@H]([NH3+])C(=O)[O-])(C)C)(=O)[O-]
Compound: taxifolin 4'-methyl ether
SMILES: C=1C=2OC(C3=CC=C(C(=C3)O)OC)C(C(=O)C2C(=CC1O)O)O
Compound: (5Z)-3-(3,4-dihydroxyphenyl)-5-[(3,4-dihydroxyphenyl)methylidene]-5-oxo-2,5-dihydrofuran-3-olate
SMILES: C1(C2=CC(=C(O)C=C2)O)=C(/C(=C/C3=CC(=C(O)C=C3)O)/OC1=O)[O-]
Compound: (2Z)-2-[(3,4-dioxocyclohexa-1,5-dien-1-yl)methylidene]-4-(4-hydroxyphenyl)-5-oxo-2,5-dihydrofuran-3-olate
SMILES: C1(C2=CC=C(O)C=C2)=C(/C(=C/C3=CC(C(=O)C=C3)=O)/OC1=O)[O-]
Compound: (R)-fluoxytioconazole (thione)
SMILES: O[C@@](CN1NC=NC1=S)(C1=CC=C(F)C=C1F)C(F)(F)C1=CC=C(OC2=CC=C(C=C2)C#N)C=N1
Compound: (S)-fluoxytioconazole (thione)
SMILES: O[C@](CN1NC=NC1=S)(C1=CC=C(F)C=C1F)C(F)(F)C1=CC=C(OC2=CC=C(C=C2)C#N)C=N1
Compound: (R)-fluoxytioconazole (thiol)
SMILES: O[C@@](CN1N=CN=C1S)(C1=CC=C(F)C=C1F)C(F)(F)C1=CC=C(OC2=CC=C(C=C2)C#N)C=N1
Compound: (S)-fluoxytioconazole (thiol)
SMILES: O[C@](CN1N=CN=C1S)(C1=CC=C(F)C=C1F)C(F)(F)C1=CC=C(OC2=CC=C(C=C2)C#N)C=N1
Compound: 4-({6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(5-sulfanyl-1H-1,2,4-triazol-1-yl)propyl]pyridin-3-yl}oxy)benzonitrile
SMILES: OC(CN1N=CN=C1S)(C1=CC=C(F)C=C1F)C(F)(F)C1=CC=C(OC2=CC=C(C=C2)C#N)C=N1
Compound: 4-({6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(5-sulfanylidene-2,5-dihydro-1H-1,2,4-triazol-1-yl)propyl]pyridin-3-yl}oxy)benzonitrile
SMILES: OC(CN1NC=NC1=S)(C1=CC=C(F)C=C1F)C(F)(F)C1=CC=C(OC2=CC=C(C=C2)C#N)C=N1
Compound: N-methyltryptaminium
SMILES: C=1C=CC=C2C(=CNC12)CC[NH2+]C
Compound: N,N-dimethyltryptaminium
SMILES: C=1C=CC=C2C(=CNC12)CC[NH+](C)C
Compound: (R)-norlaudanosoline(1+)
SMILES: C=12[C@@H](CC3=CC(=C(O)C=C3)O)[NH2+]CCC1C=C(O)C(=C2)O
Compound: (R)-norreticuline(1+)
SMILES: C1=C(C(=CC2=C1[C@H]([NH2+]CC2)CC3=CC=C(C(=C3)O)OC)OC)O
Compound: (R)-laudanosolinium
SMILES: C=12[C@@H](CC3=CC(=C(O)C=C3)O)[NH+](CCC1C=C(O)C(=C2)O)C
Compound: tetrahydrofuran-2-ylmethyl 2-[(4-amino-3,5-dichloro-6-fluoropyridin-2-yl)oxy]propanoate
SMILES: CC(OC1=NC(F)=C(Cl)C(N)=C1Cl)C(=O)OCC1CCCO1
Compound: aminocyclopyrachlor-triethylammonium
SMILES: CC[NH+](CC)CC.NC1=C(Cl)C(=NC(=N1)C1CC1)C([O-])=O
Compound: 1,1,2-Trichlorotrifluoroethane
SMILES: C(C(Cl)(F)F)(F)(Cl)Cl
Compound: formic acid-d2
SMILES: O(C(=O)[2H])[2H]
Compound: methanol-d1
SMILES: O(C([H])([H])[H])[H]
Compound: 1,1,2,2-tetrachlorethane-d2
SMILES: ClC(Cl)(C(Cl)(Cl)[H])[H]
Compound: dimethyl ether-d6
SMILES: O(C([H])([H])[H])C([H])([H])[H]
Compound: fluorosulfonic acid
SMILES: S(=O)(F)(=O)O
Compound: LCL161
SMILES: [H][C@]1(CCCN1C(=O)[C@@H](NC(=O)[C@H](C)NC)C1CCCCC1)C1=NC(=CS1)C(=O)C1=CC=C(F)C=C1
Compound: 4,5,4'-trihydroxy-3,3'-dimethoxybibenzyl
SMILES: COC1=CC(CCC2=CC(OC)=C(O)C(O)=C2)=CC=C1O
Compound: 7,8-diacetoxy-4-methylcoumarin
SMILES: CC(=O)OC1=C(OC(C)=O)C2=C(C=C1)C(C)=CC(=O)O2
Compound: antimony pentafluoride
SMILES: [Sb](F)(F)(F)(F)F
Compound: bromine pentafluoride
SMILES: Br(F)(F)(F)(F)F
Compound: 2,3-dihydroxy-2-methylpropanoate
SMILES: CC(O)(CO)C([O-])=O
Compound: D-isoleucine zwitterion
SMILES: [O-]C([C@@H]([C@@H](CC)C)[NH3+])=O
Compound: 12alpha-hydroxy-3-oxochola-4-en-24-oate(1-)
SMILES: C1[C@@]2([C@]3(C[C@@H]([C@]4([C@]([C@@]3(CCC2=CC(C1)=O)[H])(CC[C@]4([H])[C@@H](CCC([O-])=O)C)[H])C)O)[H])C
Compound: kwakhurin
SMILES: COC1=C(CC=C(C)C)C(=C(O)C=C1O)C1=COC2=CC(O)=CC=C2C1=O
Compound: cyclolavandulyl diphosphate
SMILES: C1(=C(CCC(C1)(C)C)COP(OP([O-])(=O)[O-])(=O)[O-])C
Compound: (-)-cyatha-3,12-diene
SMILES: C1C[C@@]2([C@@](C=3[C@@]1(CCC3C(C)C)C)(CCC(=CC2)C)[H])C
Compound: albireticulene
SMILES: [C@H]1([C@@]2([C@@]([C@@H](CC1)C(=C)C)(C=C(CCC=C(CC2)C)C)[H])[H])C
Compound: sceliphrolactam
SMILES: CC1CNC(=O)\C=C(/O)\C=C\C(\C)=C\C=C\C(O)C(O)C(O)C(=O)\C=C/C=C/C(/C)=C/C=C/C=C/1
Compound: talarodiene
SMILES: [H][C@@]12C[C@@]3(C)CCC(C)(C)C=C3C\C=C(C)/[C@]1([H])CC[C@@H]2C
Compound: beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-beta-D-Manp-(1->4)-beta-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]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=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)-[alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)}-beta-D-GlcpNAc
SMILES: C[C@@H]1O[C@@H](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]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O
Compound: isovanillin
SMILES: [H]C(=O)C1=CC=C(OC)C(O)=C1
Compound: H2NTP
SMILES: C1(NC(=NC2=C1N=C(CN2)C(O)C(COP(OP(OP(O)(=O)O)(=O)O)(=O)O)O)N)=O
Compound: CPH4
SMILES: C1(NC(=NC2=C1N=C(CN2)C(O)=O)N)=O
Compound: PH4
SMILES: C1(NC(=NC2=C1N=CCN2)N)=O
Compound: 5-dehydrofumagillol
SMILES: [C@]1([C@]2(O[C@@]2(CC=C(C)C)[H])C)([H])[C@H](OC)C(CC[C@]13CO3)=O
Compound: (+)-exo-beta-bergamotene
SMILES: C(CC=C(C)C)[C@@]1([C@H]2CCC([C@@H]1C2)=C)C
Compound: (5R)-hydroxy-beta-trans-bergamotene
SMILES: C(CC=C(C)C)[C@@]1([C@]2(CCC([C@@H]1C2)=C)O)C
Compound: (3S)-3-[2-methyl-3-(3-methylbut-2-en-1-yl)oxiran-2-yl]-4-methylidenecyclohexan-1-one
SMILES: [C@]1(C2(OC2CC=C(C)C)C)([H])CC(CCC1=C)=O
Compound: 16Z-eicosenoic acid
SMILES: OC(=O)CCCCCCCCCCCCCC/C=C\CCC
Compound: Heliannuol B
SMILES: O1[C@](C(O)(C)C)(C=C[C@@H](C2=C1C=C(C(O)=C2)C)C)[H]
Compound: 8-J2-IsoP
SMILES: O=C1[C@H]([C@H](C=C1)/C=C/[C@@H](O)C/C=C\CCCC(O)=O)CCCCC
Compound: delta-CEHC
SMILES: O1C(CCC2=C1C(=CC(O)=C2)C)(CCC(O)=O)C
Compound: 18:1(14E)
SMILES: OC(=O)CCCCCCCCCCCC/C=C/CCC
Compound: [4-(5,7-dihydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl)phenyl]oxidanesulfonic acid
SMILES: S(OC1=CC=C(C2OC=3C(C(=O)C2)=C(O)C=C(O)C3)C=C1)(O)(=O)=O
Compound: 5,7-dihydroxy-2-(1-hydroxy-3,5-dimethoxy-4-oxocyclohexa-2,5-dien-1-yl)-4H-chromen-4-one
SMILES: O1C(C2(O)C=C(OC)C(=O)C(OC)=C2)=CC(=O)C=3C1=CC(O)=CC3O
Compound: 3-(4-Hydroxybenzoyl)epicatechin
SMILES: O1[C@@H]([C@H](OC(=O)C2=CC=C(O)C=C2)CC=3C1=CC(O)=CC3O)C4=CC(O)=C(O)C=C4
Compound: Aflatoxin GM1
SMILES: O1C2OC=CC2(O)C=3C1=CC(OC)=C4C3OC(=O)C5=C4CCOC5=O
Compound: Oritin-4beta-ol
SMILES: O1[C@@H]([C@@H](O)[C@@H](O)C2=C1C(O)=C(O)C=C2)C3=CC=C(O)C=C3
Compound: cholest-5-en-23-yn-3beta-ol
SMILES: O[C@@H]1CC=2[C@@]([C@@]3([C@]([C@]4([C@@]([C@](CC4)([C@@H](CC#CC(C)C)C)[H])(CC3)C)[H])(CC2)[H])[H])(CC1)C
Compound: 5,6,7-trihydroxy-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)C2=C3OC(=CC(=O)C3=C(O)C(O)=C2O)C4=CC=C(O)C=C4
Compound: Thornasterol A
SMILES: O[C@@H]1[C@@]2([C@@](C=3[C@]([C@]4([C@@]([C@](CC4)([C@@](O)(CC(=O)CC(C)C)C)[H])(CC3)C)[H])(C1)[H])(CC[C@H](O)C2)C)[H]
Compound: Anhydrovariabilin
SMILES: O1C2=C(C3=C1C=C(OC)C=C3)COC4=C2C=CC(OC)=C4
Compound: 7beta,27-dihydroxycholesterol
SMILES: O[C@@H]1[C@]2([C@]3([C@@]([C@](CC3)([C@@H](CCC[C@H](CO)C)C)[H])(CC[C@@]2([C@@]4(C(=C1)C[C@@H](O)CC4)C)[H])C)[H])[H]
Compound: 2-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-4,5-dihydroxy-6-methyloxan-3-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoate
SMILES: O1C(C(O)C(O)C(OC(=O)/C=C/C2=CC=C(O)C=C2)C1OC3=C(OC=4C(C3=O)=C(O)C=C(O)C4)C5=CC=C(O)C=C5)C
Compound: 3,5,7-trihydroxy-2-(1-hydroxy-3-methoxy-4-oxocyclohex-2-en-1-yl)-6-methoxy-4H-chromen-4-one
SMILES: OC1(CCC(=O)C(OC)=C1)C=2OC3=C(C(=O)C2O)C(O)=C(OC)C(O)=C3
Compound: 8-(2-hydroxypropan-2-yl)-2-oxo-2H,8H,9H-furo[2,3-h]chromen-9-yl (2E)-2-methylbut-2-enoate
SMILES: O1C(C(OC(=O)/C(/C)=C/C)C2=C1C=CC3=C2OC(=O)C=C3)C(O)(C)C
Compound: Isoxeniaphyllenol
SMILES: OC(\C=C\C[C@]1([C@]2([C@](C1)(C(CCC=C(CC2)C)=C)[H])[H])C)(C)C
Compound: 6-[2-(2H-1,3-benzodioxol-5-yl)-1-hydroxyethyl]-4-methoxy-5,6-dihydro-2H-pyran-2-one
SMILES: O1C(C(O)CC2=CC=3OCOC3C=C2)CC(OC)=CC1=O
Compound: 4,8,12,15,18-eicosapentaenoic acid
SMILES: OC(=O)CC\C=C\CC/C=C/CC/C=C/C/C=C/C/C=C/C
Compound: 5,7-dihydroxy-2-(2,3,4-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one
SMILES: O1C(CC(=O)C=2C1=CC(O)=CC2O)C3=C(O)C(O)=C(O)C=C3
Compound: 8Z,11Z,14Z,18Z-eicosatetraenoic acid
SMILES: OC(=O)CCCCCC/C=C\C/C=C\C/C=C\CC/C=C\C
Compound: 4-hydroxy-4-(4-hydroxyphenyl)butan-2-one
SMILES: OC(CC(=O)C)C1=CC=C(O)C=C1
Compound: 3alpha-Hydroxy-5beta-chol-14-en-24-oic Acid
SMILES: O[C@H]1C[C@@]2([C@@]([C@@]3([C@](C=4[C@](CC3)([C@](CC4)([C@@H](CCC(O)=O)C)[H])C)(CC2)[H])[H])(CC1)C)[H]
Compound: 3,4,5-trihydroxy-6-{[(1E)-5-oxo-1,7-diphenylhept-1-en-3-yl]oxy}oxane-2-carboxylic acid
SMILES: O1C(OC(CC(=O)CCC2=CC=CC=C2)/C=C/C3=CC=CC=C3)C(O)C(O)C(O)C1C(O)=O
Compound: Incensole
SMILES: O1C2(CCC1(C(O)CCC(=CCCC(=CC2)C)C)C)C(C)C
Compound: 3,4,5-trihydroxy-6-{[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy}oxane-2-carboxylic acid
SMILES: O1C(OC(=O)C(CO)(CO)C)C(O)C(O)C(O)C1C(O)=O
Compound: 11beta,12beta-Dihydroxy-5beta-cholan-24-oic Acid
SMILES: O[C@H]1[C@]2([C@]([C@]3([C@@]([C@@]4([C@](CC3)(CCCC4)[H])C)([C@H]1O)[H])[H])(CC[C@@]2([C@@H](CCC(O)=O)C)[H])[H])C
Compound: Alluaudiol
SMILES: O1C2=C(C(O)=C(C(O)=C2)C)C(=O)C(OC)=C1C3=CC(O)=C(O)C(O)=C3
Compound: (+)-Verticillol
SMILES: O[C@]1([C@]2(C([C@](CC1)(CC=C(CCC=C(CC2)C)C)[H])(C)C)[H])C
Compound: 13,14-dihydro-15-keto Prostaglandin D1
SMILES: O[C@@H]1[C@@H]([C@H](C(=O)C1)CCC(=O)CCCCC)CCCCCCC(O)=O
Compound: 1,7-DIDEACETOXY-1,7-DIOXO-3-DEACETYLKHIVORIN
SMILES: O1[C@@]23[C@]4(C([C@@]5(C(CC4=O)C([C@H](O)CC5=O)(C)C)C)CC[C@]2([C@@H](OC(=O)[C@@]13[H])C=6C=COC6)C)C
Compound: 1-(3,4-dihydroxyphenyl)-3-(4-methoxy-1-benzofuran-5-yl)propane-1,3-dione
SMILES: O1C2=C(C(OC)=C(C(=O)CC(=O)C3=CC(O)=C(O)C=C3)C=C2)C=C1
Compound: 2-(8-[3]-ladderane-octanyl)-sn-glycero-3-phosphocholine
SMILES: P(OC[C@H](OCCCCCCCCC1CC2C3C(C4C3CC4)C2CC1)CO)(OCC[N+](C)(C)C)([O-])=O
Compound: 2-{9-hydroxy-2-oxo-2H,8H,9H-furo[2,3-h]chromen-8-yl}propan-2-yl (2E)-3-(2,4-dihydroxyphenyl)prop-2-enoate
SMILES: O1C(C(OC(=O)/C=C/C2=C(O)C=C(O)C=C2)(C)C)C(O)C3=C1C=CC4=C3OC(=O)C=C4
Compound: 1alpha,25-Dihydroxy-previtamin D3
SMILES: OC(CCC[C@H]([C@@]1([C@@]2([C@@](CC1)(C(=CCC2)/C=C\C=3C[C@H](O)C[C@@H](O)C3C)[H])C)[H])C)(C)C
Compound: Gossypetin 3-methyl ether
SMILES: O1C2=C(C(=O)C(OC)=C1C3=CC(O)=C(O)C=C3)C(O)=CC(O)=C2O
Compound: 6-({3-[(1E)-but-1-en-1-yl]-1-oxo-1H-isochromen-7-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: O1C(C(O)C(O)C(O)C1OC2=CC3=C(C=C2)C=C(OC3=O)/C=C/CC)C(O)=O
Compound: 3alpha,7alpha,12alpha-Trihydroxy-5beta-cholan-24-al
SMILES: O[C@@H]1[C@]2([C@]([C@]3([C@@]([C@@]4([C@](C[C@H]3O)(C[C@H](O)CC4)[H])C)(C1)[H])[H])(CC[C@@]2([C@@H](CCC=O)C)[H])[H])C
Compound: Bicyclo Prostaglandin E1
SMILES: O=C1C([C@@]2([C@@](C(C(=O)CC2)CCCC)(C1)[H])[H])CCCCCCC(O)=O
Compound: Asterogenol
SMILES: O[C@@H]1[C@@]2([C@@](C=3[C@]([C@]4([C@@]([C@](CC4)([C@H](O)C)[H])(CC3)C)[H])(C1)[H])(CC[C@H](O)C2)C)[H]
Compound: Naringenin 4'-O-alpha-L-rhamnopyranoside
SMILES: O1C([C@H](O)C(O)[C@H](O)[C@@H]1OC2=CC=C([C@H]3OC=4C(C(=O)C3)=C(O)C=C(O)C4)C=C2)C
Compound: CRESOPYRINE
SMILES: O(C1=C(C=CC=C1C(O)=O)C)C(=O)C
Compound: 4-Oxoisotretinoin
SMILES: O=C1CCC(C(=C1C)/C=C/C(/C)=C/C=C/C(/C)=C\C(O)=O)(C)C
Compound: 3,4,5-trihydroxy-6-{[2-oxo-6-(3-oxobutyl)-2H-chromen-7-yl]oxy}oxane-2-carboxylic acid
SMILES: O1C(OC2=C(CCC(=O)C)C=C3C(OC(=O)C=C3)=C2)C(O)C(O)C(O)C1C(O)=O
Compound: 9(Z),11(E),13(E)-Octadecatrienoic Acid methyl ester
SMILES: O(C(=O)CCCCCCC/C=C\C=C\C=C\CCCC)C
Compound: 6-{[3-(3-ethyloxiran-2-yl)-1-oxo-1H-isochromen-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: O1C(C1C=2OC(=O)C3=C(C2)C(OC4OC(C(O)C(O)C4O)C(O)=O)=CC=C3)CC