MonarchInit/C3PO huggingface dataset:
Compound: (3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-17-((2R)-6,7-Dihydroxy-6-methylheptan-2-yl)-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol
SMILES: O[C@@H]1C2([C@]([C@]3([C@@](C4([C@](C[C@H]3O)(C[C@H](O)CC4)[H])C)(C1)[H])[H])(CC[C@@H]2C(CCCC(O)(CO)C)C)[H])C
Compound: 3beta,6beta,7beta-Trihydroxy-5beta-cholan-24-oic Acid
SMILES: O[C@@H]1[C@]2([C@]3([C@@]([C@](CC3)([C@@H](CCC(O)=O)C)[H])(CC[C@@]2([C@@]4([C@]([C@@H]1O)(C[C@@H](O)CC4)[H])C)[H])C)[H])[H]
Compound: Methyl (6R)-2-(hydroxymethyl)-6-((3R,5S,7R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)heptanoate
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](CCCC(CO)C(OC)=O)C)[H])[H])C
Compound: 1-Methyl-1-[(7S,8S,1E,3E,11E)-4,8,12-trimethyl-7,8-epoxycyclotetradeca-1,3,11-triene-1-yl]ethanol
SMILES: O1[C@@]2([C@@]1(CCC(=CC=C(CCC(=CCC2)C)C(O)(C)C)C)[H])C
Compound: 4-[12-Acetyloxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12,15-pentaen-19-yl]-2-methylbut-2-enoic acid
SMILES: O1C2(C34OC=5C(C(=O)C3=CC(CC4C1(C)C)C2=O)=C(OC(=O)C)C6=C(OC(C=C6)(CCC=C(C)C)C)C5CC=C(C)C)CC=C(C)C(O)=O
Compound: [4-Hydroxy-6-methyl-8-oxo-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-oxatricyclo[4.3.0.03,9]nonan-9-yl]methyl benzoate
SMILES: O1C2(C3(OC4OC(C(O)C(O)C4O)CO)C(C(C3)C(O)C2)(C1=O)COC(=O)C5=CC=CC=C5)C
Compound: 6,6',7-Trimethoxy-2,2'-dimethylberbaman-12-ol
SMILES: O1C2=C3C(N(CCC3=CC(OC)=C2OC)C)CC4=CC(OC5=CC=C(CC6N(CCC=7C6=CC1=C(OC)C7)C)C=C5)=C(O)C=C4
Compound: 4-[2-[5,8a-Dimethyl-2-methylidene-5-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2H-furan-5-one
SMILES: O(CC1(C2C(C(C(CC2)=C)CCC3=CCOC3=O)(CCC1)C)C)C4OC(C(O)C(O)C4O)CO
Compound: 17-(5-Ethyl-6-methylhept-3-en-2-yl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
SMILES: O=C1CCC2(C3C(C4C(C(CC4)C(C)C=CC(C(C)C)CC)(CC3)C)CCC2=C1)C
Compound: Erionic acid E
SMILES: OC1=C(CCC(C)C(=O)/C=C/C(O)(C)C)C=C(C=C1CC=C(C)C)C(O)=O
Compound: selenite(2-)
SMILES: [O-][Se]([O-])=O
Compound: 2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-Trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]acetic acid;hydrate
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)NCC(O)=O)C)[H])[H])C.O
Compound: 5-(4-acetyloxy-3-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl)-3-methylpentanoic acid
SMILES: O(C1C2C(CCCC2(C)C)(C(=C(C1O)C)CCC(CC(O)=O)C)C)C(=O)C
Compound: Solstitialin deriv 4704
SMILES: O1C2C3C(CC(O)C3=C)C(CCC2C(O)(C1=O)COC(=O)C)=C
Compound: (1R,2R,4aR,8aS)-1-[2-(furan-3-yl)ethyl]-2,4a,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalene-1-carboxylic acid
SMILES: OC(=O)[C@]1([C@@]2([C@@](CC[C@H]1C)(C(=CCC2)C)C)[H])CCC=3C=COC3
Compound: Dtxsid10878535
SMILES: O1[C@]2([C@@]3(C(C(CCC3)(C)C)CC=C2C)C)CC[C@@]1(CC(O)=O)C
Compound: [(1R,2R,3S,4R,6E,10S)-2-hydroxy-6,10-dimethyl-3-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-en-4-yl] (E)-3-phenylprop-2-enoate
SMILES: O1[C@@]2([C@]1([C@H](O)[C@@H]([C@H](OC(=O)/C=C/C3=CC=CC=C3)CC(=CCC2)C)C(C)C)[H])C
Compound: 6-o-Phosphonohexopyranosyl hexopyranoside
SMILES: P(OCC1OC(OC2OC(C(O)C(O)C2O)CO)C(O)C(O)C1O)(O)(O)=O
Compound: 5alpha-bufol
SMILES: [H]C1(CCC2([H])C3([H])C(O)CC4([H])CC(O)CCC4(C)C3([H])CC(O)C12C)C(C)CCCC(C)(O)CO
Compound: Homocholic acid
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](CCCC(O)=O)C)[H])[H])C
Compound: 3beta,6beta,7alpha-Trihydroxy-5beta-cholan-24-oic Acid
SMILES: O[C@H]1[C@]2([C@]3([C@@]([C@](CC3)([C@@H](CCC(O)=O)C)[H])(CC[C@@]2([C@@]4([C@]([C@@H]1O)(C[C@@H](O)CC4)[H])C)[H])C)[H])[H]
Compound: [1-(7-Hydroxy-2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-yl)-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl] acetate
SMILES: OC1C(C2C(C3C(CC2)=CC(CC3)(C(OC(=O)C)COC4OC(C(O)C(O)C4O)CO)C)(CC1)C)(C)C
Compound: Phlorizine
SMILES: O1C(C(O)C(O)C(O)C1OC=2C(C(=O)CCC3=CC=C(O)C=C3)=C(O)C=C(O)C2)CO
Compound: 6-o-Phosphonohexopyranose
SMILES: P(OCC1OC(O)C(O)C(O)C1O)(O)(O)=O
Compound: 8_,14-Dihydro-7-oxo-jolkinolide E
SMILES: O1[C@@]2(CC3[C@]4([C@@](C(CCC4)(C)C)(CC(=O)[C@@]3(CC2=C(C1=O)C)[H])[H])C)[H]
Compound: (Betar)-6-(2,6-Dideoxy-beta-D-glucopyranosyl)-9,10-dihydro-beta,1,5-trihydroxy-beta-methyl-9,10-dioxoanthracene-2-butanoic acid
SMILES: O1[C@](C[C@@H](O)[C@H](O)[C@H]1C)(C2=C(O)C3=C(C=C2)C(=O)C4=C(C3=O)C=CC(C[C@@](O)(CC(O)=O)C)=C4O)[H]
Compound: Madurastatin B2
SMILES: OC[C@@H](NC(=O)C=1C(O)=CC=CC1)C(O)=O
Compound: Methyl 3,4,5-trihydroxycyclohexene-1-carboxylate
SMILES: OC1C(O)CC(=CC1O)C(OC)=O
Compound: 13-Dodecan-2-yl-6-(1-hydroxyethyl)-3-(hydroxymethyl)-12-methyl-9-propan-2-yl-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone
SMILES: O1C(C(CCCCCCCCCC)C)C(C(=O)NC(C(C)C)C(=O)NC(C(=O)NC(C1=O)CO)C(O)C)C
Compound: 4-(Carboxymethyl)-3-ethenyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylic acid
SMILES: O1C(OC2OC=C(C(C2C=C)CC(O)=O)C(O)=O)C(O)C(O)C(O)C1CO
Compound: (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-2-[[(3S,5R,8R,10R,12R,13R,14R,17S)-12-hydroxy-17-[(2R)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
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)C)(CC[C@@]2([C@](O)(CCC=C(C)C)C)[H])C)[H]
Compound: (1R,4aR)-1,4a-dimethyl-6-oxo-7-propan-2-yl-3,4,4b,5,10,10a-hexahydro-2H-phenanthrene-1-carboxylic acid
SMILES: OC(=O)[C@]1(C2[C@@](C3C(=CC2)C=C(C(=O)C3)C(C)C)(CCC1)C)C
Compound: methyl (4S,5E,6S)-5-ethylidene-4-[2-[2-[4-[2-[(2S,3E,4S)-3-ethylidene-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-4-yl]acetyl]oxyphenyl]ethoxy]-2-oxoethyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate
SMILES: O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]/2OC=C([C@H](\C2=C/C)CC(OCCC3=CC=C(OC(=O)C[C@H]4\C(\[C@H](O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)CO)OC=C4C(OC)=O)=C/C)C=C3)=O)C(OC)=O)CO
Compound: 5,5-bis(hydroxymethyl)-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-3-one
SMILES: O=C1C2C(C3C4(CC(CC3)C(C4)=C)C1)(CCCC2(CO)CO)C
Compound: 14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadec-10-ene-5-carboxylic acid
SMILES: OCC1C2CC3(C(C4(C(CC3)C(CCC4)(C)C(O)=O)C)=CC2)C1
Compound: (5R,9S)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
SMILES: OC(=O)[C@]1(C2[C@](C3C4(CC(CC3)C(C4)=C)CC2)(CCC1)C)C
Compound: 2-[(2-Aminobenzoyl)amino]propanoic acid
SMILES: O=C(NC(C)C(O)=O)C=1C(N)=CC=CC1
Compound: beta-D-Glucopyranoside, 5-methyl-2-(1-methylethyl)phenyl
SMILES: O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=C(C(C)C)C=CC(=C2)C)CO
Compound: 2-(hydroxymethyl)-6-[(3,4,14-trihydroxy-5,5,14-trimethyl-9-methylidene-6-tetracyclo[11.2.1.01,10.04,8]hexadecanyl)oxy]oxane-3,4,5-triol
SMILES: OC12C(C(C3C4(CC(C(O)(C4)C)CC3)CC1O)=C)CC(OC5OC(C(O)C(O)C5O)CO)C2(C)C
Compound: Ingenol O-Decatrienoyl, O-Ac or isomer putative
SMILES: OC12C3(C(CC4C(C4(C)C)C(C3=O)C=C(C1OC(=O)/C=C/C=C/C=C\CCC)COC(=O)C)C)C=C(C2O)C
Compound: 5-(Amidinoamino)-2-[(carboxyethyl)amino]pentanoic acid
SMILES: OC(=O)C(NC(C)C(O)=O)CCCN=C(N)N
Compound: syringetin
SMILES: COc1cc(cc(OC)c1O)-c1oc2cc(O)cc(O)c2c(=O)c1O
Compound: Putative (3-hydroxyoctadecanoyl)glycine
SMILES: OC(CCCCCCCCCCCCCCC)CC(=O)NCC(O)=O
Compound: BiakamideC,D
SMILES: Cl/C=C(\CCC(CC(C)/C=C(\C(=O)N(CC=1SC=CN1)C)/C)C)/CCCN(C)C(=O)/C=C(\OC)/C
Compound: Soyasapogenol B base + O-HexA-dHex-dHex-Pen
SMILES: O(C1C(C2C(C3C(C4(C(C5C(CC4)(C(OC6OC(C(O)C(O)C6O)C)CC(C5)(C)C)C)=CC3)C)(CC2)C)(CC1)C)(CO)C)C7OC(C(O)C(O)C7OC8OCC(O)C(O)C8OC9OC(C(O)C(O)C9O)C)C(O)=O
Compound: (22E)-3alpha,7beta-Dihydroxy-5beta-chol-22-en-24-oic Acid
SMILES: O[C@@H]1[C@]2([C@]3([C@@]([C@](CC3)([C@H](C)/C=C/C(O)=O)[H])(CC[C@@]2([C@@]4([C@](C1)(C[C@H](O)CC4)[H])C)[H])C)[H])[H]
Compound: 3beta,7alpha-Dihydroxy-12-oxo-5beta-cholan-24-oic Acid
SMILES: O[C@H]1[C@]2([C@]3([C@@]([C@](CC3)([C@@H](CCC(O)=O)C)[H])(C(=O)C[C@@]2([C@@]4([C@](C1)(C[C@@H](O)CC4)[H])C)[H])C)[H])[H]
Compound: Sulfo((4R)-4-((3R,5S,7R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoyl)alanine
SMILES: S(O)(=O)(=O)CC(NC(=O)CC[C@H]([C@@]1([C@@]2([C@]([C@]3([C@@]([C@@]4([C@](C[C@H]3O)(C[C@H](O)CC4)[H])C)(C[C@@H]2O)[H])[H])(CC1)[H])C)[H])C)C(O)=O
Compound: Ethyl (5Z,8Z,11Z,14Z,17E)-icosa-5,8,11,14,17-pentaenoate
SMILES: O(C(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C/CC)CC
Compound: (5Z,8Z,14Z)-(11R,12R)-10,11,12-Trihydroxyicosa-5,8,14-trienoic acid
SMILES: O[C@@H]([C@@H](O)C(O)/C=C\C/C=C\CCCC(O)=O)C/C=C\CCCCC
Compound: (NZ)-N-[(9S,13S,14S,16E)-16-hydroxyimino-13-methyl-3-prop-2-enoxy-6,9,11,12,14,15-hexahydrocyclopenta[a]phenanthren-17-ylidene]hydroxylamine
SMILES: O/N=C\1/[C@@]2([C@](C=3[C@](CC2)(C4=C(CC3)C=C(OCC=C)C=C4)[H])(C/C1=N\O)[H])C
Compound: Cannabidivarin
SMILES: OC1=C([C@]2([C@@H](CCC(=C2)C)C(C)=C)[H])C(O)=CC(=C1)CCC
Compound: (Stearoyl)adenylate
SMILES: P(OC[C@H]1O[C@@H](N2C3=NC=NC(N)=C3N=C2)[C@H](O)[C@@H]1O)(OC(=O)CCCCCCCCCCCCCCCCC)(O)=O
Compound: N,N',N''-Tris(2,3-dihydroxybenzoyl)-O-L-seryl-O-L-seryl L-serine
SMILES: O(C[C@H](NC(=O)C1=C(O)C(O)=CC=C1)C(OC[C@H](NC(=O)C2=C(O)C(O)=CC=C2)C(O)=O)=O)C(=O)[C@@H](NC(=O)C3=C(O)C(O)=CC=C3)CO
Compound: 3-(3-Methylbut-2-en-1-yl)-3H-purin-6-amine
SMILES: N1(C=2N=CNC2C(N=C1)=N)CC=C(C)C
Compound: (11S,13S)-3-Amino-5,12,13,14-tetrahydroxy-14-(hydroxymethyl)-8,10-dioxa-2-aza-4-azoniatetracyclo[7.3.1.17,11.01,6]tetradec-3-en-9-olate
SMILES: O1C2C3C4(NC(=[NH+]C3O)N)C(O)[C@](OC1([O-])[C@H]4O)(C2(O)CO)[H]
Compound: Caribbean ciguatoxin 1
SMILES: O1[C@@]2([C@](O[C@@]3([C@](O[C@@]4([C@](O[C@@]5([C@](O[C@@]6([C@](O[C@@]7([C@](O[C@@]8([C@](O[C@@]9([C@](O[C@]%10(C[C@]%11(O[C@@]%12([C@](OCC[C@H](O)C%12)(C[C@@]%11(O[C@@]%10(C=C9)[H])[H])[H])[H])[H])[H])(CC=C8)[H])[H])(CC=CC7)[H])[H])(C[C@H]6O)[H])[H])(C5)[H])C)(C[C@@H](C4)C)[H])[H])(C3)[H])[H])(C[C@@H]2O)[H])[H])(C[C@@]%13(O[C@]%14([C@@](O[C@@](O)(CC%14)CO)(CC[C@@]1%13[H])[H])C)C)[H])C
Compound: Lolitrem K
SMILES: O1[C@]23[C@@]4(O)[C@@]([C@@]5([C@@](CC4)(CC6=C5NC7=C6C=8C[C@@]9([C@](C(OC9(C)C)(C)C)(C(=O)C8C=C7)[H])[H])[H])C)(CC[C@@]3(O[C@@H]([C@@H](O)[C@@]12[H])C(C)=C)[H])C
Compound: N-Acetyl-L-Altrosamine
SMILES: O1[C@H]([C@H](O)[C@H](O)[C@@H](NC(=O)C)C1O)CO
Compound: N-Acetyl-D-Gulosamine
SMILES: O1[C@@H]([C@H](O)[C@@H](O)[C@@H](NC(=O)C)C1O)CO
Compound: N-Acetyl-L-Idosamine
SMILES: O1[C@H]([C@@H](O)[C@H](O)[C@@H](NC(=O)C)C1O)CO
Compound: N-Acetyl-D-Talosamine
SMILES: O1[C@@H]([C@H](O)[C@H](O)[C@H](NC(=O)C)C1O)CO
Compound: alpha-D-Gal-(1->3)-beta-D-Gal-(1->4)-D-GlcNAc
SMILES: CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@@H]1O
Compound: Dehydrohistidyltryptophyldiketopiperazine
SMILES: O=C1N/C(/C(=O)NC1CC=2C=3C(NC2)=CC=CC3)=C/C=4NC=NC4
Compound: Allopumiliotoxin 267a
SMILES: O[C@@]1([C@]2(N(CCC2)C\C(\[C@H]1O)=C/[C@@H](CCCC)C)[H])C
Compound: (2R)-2,5,8-Trimethyl-2-(4,8,12-trimethyltridecyl)chroman-6-ol
SMILES: O1[C@](CCCC(CCCC(CCCC(C)C)C)C)(CCC2=C1C(=CC(O)=C2C)C)C
Compound: 3-[(2Z,5Z)-2-[[3-(2-Carboxyethyl)-5-(4-ethenyl-5-formyl-3-methyl-1H-pyrrole-2-carbonyl)-4-methyl-1H-pyrrol-2-yl]methylidene]-5-[(3-ethenyl-4-methyl-5-oxopyrrol-2-yl)methylidene]-4-methylpyrrol-3-yl]propanoic acid
SMILES: O=C(C=1NC(=C(C1C)CCC(O)=O)/C=C/2\N/C(/C(=C2CCC(O)=O)C)=C\C3=NC(=O)C(=C3C=C)C)C=4NC(=C(C4C)C=C)C=O
Compound: 5-(Trideuteriomethyl)-1H-pyrimidine-2,4-dione
SMILES: O=C1NC(=O)NC=C1C([2H])([2H])[2H]
Compound: Leucocrystal Violet
SMILES: N(C1=CC=C(C(C2=CC=C(N(C)C)C=C2)C3=CC=C(N(C)C)C=C3)C=C1)(C)C
Compound: 5-Hydroxythiabendazole
SMILES: S1C=C(N=C1)C=2NC3=C(N2)C=CC(O)=C3
Compound: 2,4,6-Tris(4-fluorophenyl)pyrylium tetrafluoroborate
SMILES: FC1=CC=C(C2=CC(=[O+]C(=C2)C3=CC=C(F)C=C3)C4=CC=C(F)C=C4)C=C1.F[B-](F)(F)F
Compound: 2,3-Dimethylmaleic anhydride
SMILES: O1C(=O)C(=C(C1=O)C)C
Compound: Adenosine, N-methyl-
SMILES: O1C(N2C3=NC=NC(NC)=C3N=C2)C(O)C(O)C1CO
Compound: 2'-hydroxybiphenyl-2-sulfinate
SMILES: C1(=CC=CC=C1O)C2=CC=CC=C2S([O-])=O
Compound: [(2S,3R,4S)-2-[(3R,4Ar,6S,12bR)-12-hydroxy-3-(2-hydroxypropan-2-yl)-6,12b-dimethyl-8,11-dioxo-2,3,4a,5,6,6a,12,12a-octahydro-1H-pyrano[3,2-a]xanthen-9-yl]-4-methylhexan-3-yl] acetate
SMILES: O1[C@]2([C@@](C3C(OC4=C(C3O)C(=O)C=C(C4=O)[C@@H]([C@H](OC(=O)C)[C@H](CC)C)C)[C@H](C2)C)(CC[C@@]1(C(O)(C)C)[H])C)[H]
Compound: Anhydrocochlioquinone A
SMILES: O1[C@]2([C@](CC[C@@]1(C(O)(C)C)[H])(C=3C(OC4=C(C3)C(=O)C=C(C4=O)[C@@H]([C@H](OC(=O)C)[C@H](CC)C)C)[C@H](C2)C)C)[H]
Compound: (6As)-1,2,9,10-tetramethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-3-carbaldehyde
SMILES: O(C=1C2=C3[C@@](N(CCC3=C(C1OC)C=O)C)(CC=4C2=CC(OC)=C(OC)C4)[H])C
Compound: 6-Fluoro-DL-tryptophan
SMILES: FC1=CC=2NC=C(CC(N)C(O)=O)C2C=C1
Compound: Norethisterone,(S)
SMILES: O[C@@]1([C@@]2([C@]([C@]3([C@@](CC2)([C@@]4(C(CC3)=CC(=O)CC4)[H])[H])[H])(CC1)[H])C)C#C
Compound: (1R,2R,9S,10S)-7,15-Diazatetracyclo[7.7.1.02,7.010,15]heptadecane-6-carboxylic acid
SMILES: OC(=O)C1N2[C@@]([C@@]3(C[C@]([C@]4(N(C3)CCCC4)[H])(C2)[H])[H])(CCC1)[H]
Compound: N-[2-[2-[(E)-3-(2,3-Dimethoxyphenyl)prop-2-enoyl]-4,5-dimethoxyphenyl]ethyl]acetamide
SMILES: O(C=1C=C(CCNC(=O)C)C(=CC1OC)C(=O)/C=C/C2=C(OC)C(OC)=CC=C2)C
Compound: (3R,4R,5R)-3-[(E)-3-(3,4-Dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylic acid
SMILES: O([C@@H]1CC(O)(C[C@@H](O)[C@H]1O)C(O)=O)C(=O)/C=C/C2=CC(O)=C(O)C=C2
Compound: Dihydro-beta-erythroidine hydrobromide
SMILES: Br.O([C@@H]1C[C@]23N(CCC2=CC1)CCC4=C3CC(OC4)=O)C
Compound: 11,15>]Heptadec-14-yl]-5-hydrofuran-2-one, hydrate
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](O)[C@H]5O)C)C[C@H]4O)CO)([C@H](O)C[C@@]1([C@H](CC2)C=6COC(=O)C6)C)[H])[H].O
Compound: ammonium hydroxide
SMILES: [NH4+].[OH-]
Compound: 2-[3-(4,4-Dimethyl-5H-1,3-oxazol-2-yl)phenyl]-4,4-dimethyl-5H-1,3-oxazole
SMILES: O1CC(N=C1C2=CC(C=3OCC(N3)(C)C)=CC=C2)(C)C
Compound: 5,7,3'-Trihydroxy-3,6,4',5'-tetramethoxyflavone
SMILES: O1C(C=2C=C(OC)C(OC)=C(O)C2)=C(OC)C(=O)C3=C1C=C(O)C(OC)=C3O
Compound: 2-Acetoxy-6-pentadecylbenzoic acid
SMILES: O(C=1C(=C(CCCCCCCCCCCCCCC)C=CC1)C(O)=O)C(=O)C
Compound: Himeic acid D
SMILES: OC(=O)CCCCCCCC/C=C/C=1NC=C(C(=O)C1)C(=O)N
Compound: Yaequinolone B_120182
SMILES: O[C@]1([C@@H](OC)C(=O)NC2=C1C(O)=C(C=C2)/C=C/C(=O)C)C3=CC=C(OC)C=C3
Compound: Methyl (2E,3E,5E,7E,9E)-2-ethylidene-11-[(1R,5R)-4-hydroxy-4-(2-hydroxyethyl)-2-oxo-6-oxa-3-azabicyclo[3.1.0]hexan-1-yl]-4,10-dimethyl-11-oxoundeca-3,5,7,9-tetraenoate
SMILES: O1[C@@]2([C@]1(C(=O)NC2(O)CCO)C(=O)/C(/C)=C/C=C/C=C/C(=C/C(=C\C)/C(OC)=O)/C)[H]
Compound: N-Hydroxynotoamide I_130069
SMILES: O=C1N2[C@]3(CC4[C@@]1(NC3=O)C(=O)C5=C(N(O)C6=C5C=CC=7OC(C=CC67)(C)C)C4(C)C)CCC2
Compound: (E)-2-(Hydroxymethyl)-3-[(1S,2R,5S)-5-(hydroxymethyl)-2-propan-2-ylcyclohexyl]prop-2-enoic acid
SMILES: OC[C@@H]1C[C@@H]([C@H](CC1)C(C)C)/C=C(\CO)/C(O)=O
Compound: Deoxy-PF-1140
SMILES: O1C(C2(C(C(CC(C2)C)C)C3=C1C=CNC3=O)C)C
Compound: Glycine, N-[(2E)-2-methyl-1-oxo-2-butenyl]-
SMILES: O=C(NCC(O)=O)C(C)=CC
Compound: isoflavone
SMILES: O=c1c(coc2ccccc12)-c1ccccc1
Compound: Nevaltophin A
SMILES: O=C(NCCC1=CC=CC=C1)[C@@H](N(C(=O)C(=O)C(CC)C)C)C(C)C
Compound: (Alphae)-2,2-Dimethyl-2H-1-benzopyran-6-acrylic acid methyl ester
SMILES: O1C(C=CC2=C1C=CC(=C2)/C=C/C(OC)=O)(C)C
Compound: 3,5-Dihydroxy-2-(4-hydroxyphenyl)-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
SMILES: O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@H]1OC=2C=C3OC(=C(O)C(=O)C3=C(O)C2)C4=CC=C(O)C=C4)CO
Compound: [5-Acetyloxy-3-(hydroxymethyl)-2-oxo-6-propan-2-ylcyclohex-3-en-1-yl] 3-methylbutanoate
SMILES: O(C1C(C(C)C)C(OC(=O)C)C=C(C1=O)CO)C(=O)CC(C)C
Compound: 4-Hydroxy-9-(4-hydroxy-3,5-dimethoxy-phenyl)-5a,6,8a,9-tetrahydro-5H-isobenzofuro[6,5-f][1,3]benzodioxol-8-one
SMILES: O1CC2C(C(C=3C(C2)=C(O)C=4OCOC4C3)C5=CC(OC)=C(O)C(OC)=C5)C1=O
Compound: 2',17-Dimethylspiro[13-oxa-2,10,17-triazatetracyclo[10.3.2.02,11.04,9]heptadeca-4,6,8,10-tetraene-14,4'-3,3a-dihydro-2H-imidazo[1,2-a]indole]-1',3,16-trione
SMILES: O1C2(C3N(C=4C2=CC=CC4)C(=O)C(N3)C)CC5N6C(=NC=7C(C6=O)=CC=CC7)C1N(C5=O)C
Compound: 5-Hydroxy-3-(hydroxymethyl)-1-(1-hydroxy-3-methylbut-2-enyl)-4-[(E)-prop-1-enyl]-7-oxabicyclo[4.1.0]hept-3-en-2-one
SMILES: O1C2(C1C(O)C(=C(C2=O)CO)/C=C/C)C(O)C=C(C)C
Compound: Methyl 4,6-dihydroxy-2,3-dimethylbenzoate
SMILES: OC=1C(=C(C(=C(O)C1)C(OC)=O)C)C
Compound: Oreganol
SMILES: O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=C(O)C=C(C=C2)COC(=O)C3=CC(O)=C(O)C=C3)CO
Compound: 6-(2,4-Dihydroxy-3,5-dimethylhexyl)-4-hydroxy-3-methylpyran-2-one
SMILES: OC(C(C(O)CC=1OC(=O)C(=C(O)C1)C)C)C(C)C
Compound: 5-Hydroxy-1,7-bis(4-hydroxyphenyl)heptan-3-one
SMILES: OC(CCC1=CC=C(O)C=C1)CC(=O)CCC2=CC=C(O)C=C2
Compound: Stemphol
SMILES: OC1=C(CCCC)C(O)=CC(CCCCC)=C1
Compound: 3,5-Dihydroxy-2,6,6,10,14-pentamethyl-11,13-dioxatetracyclo[8.8.0.02,7.012,17]octadec-12(17)-en-16-one
SMILES: O1C2(C(C3(C(C(C(O)CC3O)(C)C)CC2)C)CC4=C1OC(CC4=O)C)C
Compound: Arthrobactin
SMILES: OC(CC(=O)NCCCCCN(O)C(=O)C)(CC(=O)NCCCCCN(O)C(=O)C)C(O)=O
Compound: Racemosin
SMILES: O1C(C=CC=2C1=C(OC)C=3OC(=O)C=CC3C2OC)(C)C
Compound: 5-Chloro-3-[(E)-3,4-dihydroxy-3,5-dimethylhept-1-enyl]-7,8-dihydroxy-7-methyl-8,8a-dihydro-1H-isochromen-6-one
SMILES: ClC1=C2C(C(O)C(O)(C1=O)C)COC(=C2)\C=C\C(O)(C(O)C(CC)C)C
Compound: (+)-Columbianetin acetate
SMILES: O1C(C(OC(=O)C)(C)C)CC2=C1C=CC3=C2OC(=O)C=C3
Compound: 3-(4-Hydroxy-5-oxo-3-phenyl-2H-furan-2-yl)propanoic acid
SMILES: O1C(CCC(O)=O)C(C2=CC=CC=C2)=C(O)C1=O
Compound: 2-(2-Hydroxypropan-2-yl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrofuro[3,2-g]chromen-7-one
SMILES: O(C1C(OC2=C1C=C3C(OC(=O)C=C3)=C2)C(O)(C)C)[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)CO
Compound: Swietenocoumarin F
SMILES: OC(C(O)(C)C)CC1=C2OC=CC2=C(OC)C3=C1OC(=O)C=C3
Compound: 4-Hydroxy-1-methoxy-6,6,9a-trimethyl-4,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzofuran-3-one
SMILES: O1C(OC)C=2C3(C(C(CCC3)(C)C)CC(O)C2C1=O)C
Compound: Aurantiamine
SMILES: O=C1N/C(/C(=O)NC1C(C)C)=C\C=2N=CNC2C(C)(C)C=C
Compound: 2-[3-(Formylamino)-2-hydroxybenzoylamino]-3-hydroxybutanoic acid methyl ester
SMILES: OC(C(NC(=O)C1=C(O)C(NC=O)=CC=C1)C(OC)=O)C
Compound: Antibiotic ES 242-5
SMILES: O1C(C(O)C2=C(C3=C4CC(OCC4=C(O)C5=C3C=C(OC)C=C5OC)C)C6=C(C(O)=C2C1)C(OC)=CC(OC)=C6)C
Compound: 1-O-(3,4,5-Trimethoxybenzoyl)-b-D-glucopyranoside
SMILES: O1C(C(O)C(O)C(O)C1OC(=O)C2=CC(OC)=C(OC)C(OC)=C2)CO
Compound: 5-Amino-3-[(2E)-2-(3,5-dimethyl-2-oxocyclohexylidene)ethyl]-5-oxopentanoic acid
SMILES: O=C\1C(CC(C/C1=C\CC(CC(=O)N)CC(O)=O)C)C
Compound: [5-Acetyloxy-3-(hydroxymethyl)-2-oxo-6-propan-2-ylcyclohex-3-en-1-yl] 3-methylpentanoate
SMILES: O(C1C(C(C)C)C(OC(=O)C)C=C(C1=O)CO)C(=O)CC(CC)C
Compound: 6-Methoxy-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one
SMILES: O1C(C(O)C(O)C(O)C1OC2=C(OC)C=C3C(OC(=O)C=C3)=C2)CO
Compound: 1,17,19-trihydroxy-7-methyl-3-oxapentacyclo[9.8.0.02,4.05,10.013,18]nonadeca-5(10),13(18),14,16-tetraene-9,12-dione
SMILES: O1C2C3(O)C(C4=C(C12)CC(CC4=O)C)C(=O)C5=C(C3O)C(O)=CC=C5
Compound: 2-[1-[1-hydroxy-10,13-dimethyl-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-4-(hydroxymethyl)-5-methyl-2,3-dihydropyran-6-one
SMILES: OC1C2(C3C(C4C(C(CC4)C(C5OC(=O)C(=C(C5)CO)C)C)(CC3)C)CC=C2CC(OC6OC(C(O)C(O)C6O)COC7OC(C(O)C(O)C7O)CO)C1)C
Compound: [(1R,2R,4S,7R,9R,10R,12S)-2-(acetyloxymethyl)-10-hydroxy-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-4-yl] 3-methylbutanoate
SMILES: O1[C@@]2([C@]3([C@@]4([C@](O[C@@]2([C@H](O)C3)[H])(C=C([C@@H](OC(=O)CC(C)C)C4)C)[H])COC(=O)C)C)C1
Compound: methyl 4,5'-dihydroxy-6-methyl-3-oxo-2'-(2-oxopropyl)spiro[1-benzofuran-2,6'-cyclohex-3-ene]-1'-carboxylate
SMILES: O1C2(C(C(C=CC2O)CC(=O)C)C(OC)=O)C(=O)C=3C1=CC(=CC3O)C
Compound: 2,18-dihydroxy-13,20-dimethoxy-4,7,17,22,22-pentamethyl-5,10,21,23-tetraoxahexacyclo[18.2.1.01,17.04,16.06,14.08,12]tricosa-6(14),7,12-trien-11-one
SMILES: O1C23C(C4C(OC5=C(C4)C(OC)=C6C(=C5C)COC6=O)(CC2O)C)(C(O)CC1(OC3(C)C)OC)C
Compound: 9-hydroxy-9-[[(E)-2-(hydroxymethyl)-3-[3-(hydroxymethyl)-6-propan-2-ylcyclohex-2-en-1-yl]prop-2-enoyl]oxymethyl]-1-oxo-6-propan-2-yl-3,5a,6,7,8,9a-hexahydro-2-benzoxepine-4-carboxylic acid
SMILES: OC1(C2C(C(CC1)C(C)C)C=C(COC2=O)C(O)=O)COC(=O)\C(=C\C3C(CCC(=C3)CO)C(C)C)\CO
Compound: (3R,5S,8E)-5,9,14-Trimethyl-4,12-dioxatricyclo[9.3.0.03,5]tetradeca-1(11),8,13-trien-2-one
SMILES: O1[C@@]2([C@@]1(C(=O)C3=C(OC=C3C)CC(=CCC2)C)[H])C
Compound: 1-[8-hydroxy-3-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphthalen-2-yl]ethanone
SMILES: O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC=2C3=C(C=C(C2C(=O)C)C)C=CC=C3O)CO
Compound: [(3aS,4S,5R,6R,8Z,10R,11aR)-5-acetyloxy-6-hydroxy-6,10-dimethyl-3-methylidene-2,7-dioxo-3a,4,5,10,11,11a-hexahydrocyclodeca[b]furan-4-yl] 2-methylprop-2-enoate
SMILES: O1[C@]2([C@@]([C@H](OC(=O)C(C)=C)[C@@H](OC(=O)C)[C@@](O)(C(=O)C=C[C@@H](C2)C)C)(C(C1=O)=C)[H])[H]
Compound: 12alpha-Fumitremorgin C
SMILES: O=C1N2C(CC3=C(NC4=C3C=CC(OC)=C4)C2C=C(C)C)C(=O)N5C1CCC5
Compound: (9S,11R)-12,12-dimethylspiro[1,7-diazatricyclo[7.5.0.03,7]tetradeca-3,13-diene-11,2'-1H-indole]-2,3',8-trione
SMILES: O=C1[C@]2(NC=3C1=CC=CC3)C(C=CN4[C@@](C2)(C(=O)N5C(C4=O)=CCC5)[H])(C)C
Compound: Antibiotic AB3217A
SMILES: O1[C@]2([C@](NC[C@@H]2O)([C@H](OC[C@]3(O[C@@]1([C@H](O)[C@H]3O)[H])[H])C4=CC=C(OC)C=C4)[H])[H]
Compound: isoeugenol
SMILES: COc1cc(C=CC)ccc1O
Compound: 2,3-Dihydroxy-3-methylbutanoic acid 4-(beta-D-glucopyranosyloxy)benzyl ester
SMILES: O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=CC=C(C=C2)COC(=O)C(O)C(O)(C)C)CO
Compound: Kioukasin D
SMILES: O1[C@@H]([C@@H](OC(=O)C=2C(=CC(OC)=CC2OC)C)[C@@H](O)[C@@H]1N3C(=O)NC(=O)C=C3)CO
Compound: methyl 1,4-dihydroxy-5'-(2-methoxy-2-oxoethyl)-2'-methyl-3-oxospiro[indene-2,3'-oxolane]-1-carboxylate
SMILES: O1C(C2(C(O)(C3=C(C2=O)C(O)=CC=C3)C(OC)=O)CC1CC(OC)=O)C
Compound: (E)-5-[(1S,4aR,8aR)-2-(hydroxymethyl)-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-(acetyloxymethyl)pent-2-enoic acid
SMILES: OCC=1[C@H]([C@]2([C@@](C(CCC2)(C)C)(CC1)[H])C)CC/C(/COC(=O)C)=C\C(O)=O
Compound: (1S,4aR,5S)-5-[(E)-5-methoxy-3-methyl-5-oxopent-3-enyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
SMILES: OC(=O)[C@@]1(C2[C@@]([C@H](C(CC2)=C)CC/C(/C)=C/C(OC)=O)(CCC1)C)C
Compound: 4,6-dihydroxy-5a-methyl-3-methylidene-2-oxo-4,5,6,7,8,9,9a,9b-octahydro-3aH-benzo[g][1]benzofuran-9-carbaldehyde
SMILES: O1C2C3C(CC(O)C2C(C1=O)=C)(C(O)CCC3C=O)C
Compound: Bungeiside C
SMILES: O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=CC=C(C=C2)C(=O)C)CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O
Compound: (3R)-4alpha,4Aalpha-Dimethyl-3beta,6beta-dihydroxy-1,2,3,4,4a,5,6,7-octahydro-6alpha-isopropenylnaphthalen-7-one
SMILES: O[C@H]1[C@@H]([C@]2(C[C@@](O)(C(=O)C=C2CC1)C(C)=C)C)C
Compound: Austalide H
SMILES: O1C2(C(C(C(C(O)C2)C(O)(C)C)(CCC(OC)=O)C)CC3=C1C(=C4C(=C3OC)C(OC4)=O)C)C
Compound: [(6Z,10Z)-6-Formyl-10-(hydroxymethyl)-5-methoxy-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-methylbutanoate
SMILES: O1C2C(C(OC(=O)C(CC)C)C(OC)C(=CCCC(=C2)CO)C=O)C(C1=O)=C
Compound: myo-inositol 1,3-bisphosphate
SMILES: O[C@H]1[C@H](O)[C@@H](OP(O)(O)=O)[C@@H](O)[C@@H](OP(O)(O)=O)[C@@H]1O
Compound: Britannilactone
SMILES: O1C2C(C(O)C(=C(C2)C)C(CCCO)C)C(C1=O)=C
Compound: 4-hydroxy-3',6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione
SMILES: O1C2(C(CC(=O)C=C2OC)C)C(=O)C=3C1=CC(OC)=CC3O
Compound: methyl (2Z,3E,5E,7E,9E)-2-ethylidene-11-[4-hydroxy-4-(2-hydroxyethyl)-2-oxo-6-oxa-3-azabicyclo[3.1.0]hexan-1-yl]-4,10-dimethyl-11-oxoundeca-3,5,7,9-tetraenoate
SMILES: O1C2C1(C(=O)NC2(O)CCO)C(=O)/C(/C)=C/C=C/C=C/C(=C/C(=C/C)/C(OC)=O)/C
Compound: Phenylethyl beta-D-glucopyranoside
SMILES: O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OCCC2=CC=CC=C2)CO
Compound: (4S,4aR)-4-(hydroxymethyl)-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydro-4H-naphthalen-1-one
SMILES: O=C1C2[C@](CCCC2(C)C)([C@H](C(=C1)C)CO)C
Compound: ZINC100067438
SMILES: OC([C@]1([C@]2([C@@](C[C@@H](CC2)C)(C=C[C@H]1/C=C/C)[H])[H])C)=C3C(=O)[C@H](N(C3=O)C)CO
Compound: 1-[(3S,10R,12S,13S,14S,17S)-11,12,14-trihydroxy-3-[4-methoxy-5-[4-methoxy-6-methyl-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone
SMILES: O[C@]12[C@]([C@H](O)C(O)C3C1CC=C4[C@@]3(CC[C@H](OC5OC(C(OC6OC(C(OC7OC(C(O)C(O)C7O)C)C(OC)C6)C)C(OC)C5)C)C4)C)([C@H](CC2)C(=O)C)C
Compound: 7-butyl-6,8-dihydroxy-3-[(E)-pent-3-enyl]-3,4-dihydroisochromen-1-one
SMILES: O1C(CC=2C(=C(O)C(CCCC)=C(O)C2)C1=O)CC/C=C/C
Compound: (2R,3R,4S,5S,6R)-2-[3-hydroxy-1-(3-hydroxy-4-methoxyphenyl)-2-[4-[(E)-3-hydroxyprop-1-enyl]-2-methoxyphenoxy]propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES: O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC(C(OC2=C(OC)C=C(C=C2)/C=C/CO)CO)C3=CC(O)=C(OC)C=C3)CO
Compound: (3R,5R)-7-[(1S,2S,8S,8aR)-2-methyl-8-(2-methylbutanoyloxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid
SMILES: O([C@@H]1[C@@]2([C@H]([C@H](C=CC2=CCC1)C)CC[C@@H](O)C[C@@H](O)CC(O)=O)[H])C(=O)C(CC)C
Compound: (R)-6-hydroxynicotine
SMILES: CN1CCC[C@@H]1c1ccc(O)nc1
Compound: 6-[[(3S,6aR,6bS,8aR,12aS,14bR)-8a-[3-[3,4-dihydroxy-6-methyl-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxycarbonyl-8-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: O([C@@H]1C(C2[C@@](C3[C@]([C@]4(C([C@]5([C@@](C(O)C4)(CCC(C5)(C)C)C(OC6OC(C(O)C6OC7OC(C(OC8OCC(O)C(O)C8O)C(O)C7O)C)CO)=O)[H])=CC3)C)(CC2)C)(CC1)C)(C)C)C9OC(C(O)C(O)C9O)C(O)=O
Compound: [(6R,7R)-7-hydroxy-7-methyl-8-oxo-3-[(E)-prop-1-enyl]-5,6-dihydro-1H-isochromen-6-yl] 3,6-dihydroxy-4-methoxy-2-methylbenzoate
SMILES: O([C@H]1[C@@](O)(C(=O)C2=C(C1)C=C(OC2)/C=C/C)C)C(=O)C3=C(C(O)=C(OC)C=C3O)C
Compound: Phenethyl sophoroside
SMILES: O([C@@H]1[C@@H](O)[C@H](O)[C@H](O[C@H]1OCCC2=CC=CC=C2)CO)[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO
Compound: [(1S,2R,4aR,8aR)-1-acetyloxy-1,4a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,5,8,8a-hexahydronaphthalen-2-yl] 3-acetyloxy-2-hydroxy-2-methylbutanoate
SMILES: O([C@]1([C@]2([C@](CC[C@H]1OC(=O)C(O)(C(OC(=O)C)C)C)(CC(=O)C(C2)=C(C)C)C)[H])C)C(=O)C
Compound: 2-[(1R,2R)-3-oxo-2-[(Z)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypent-2-enyl]cyclopentyl]acetic acid
SMILES: O1C(C(O)C(O)C(O)C1OCC/C=C\C[C@@H]2[C@H](CCC2=O)CC(O)=O)CO
Compound: [(1S,2S,5R)-2-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohexyl] benzoate
SMILES: O([C@@H]1[C@@](O)(CC[C@H](C1)C(C)=C)C)C(=O)C2=CC=CC=C2
Compound: 3-hydroxy-2-[3-methyl-2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]cyclopent-2-en-1-yl]propanoic acid
SMILES: O(C1OC(C(O)C(O)C1O)CO)CC=2C(CCC2C)C(CO)C(O)=O
Compound: 2-methylidene-3-oxo-4a,7,8,8a-tetrahydro-4H-1,4-benzoxazine-7-carboxylic acid
SMILES: O1C2C(NC(=O)C1=C)C=CC(C2)C(O)=O
Compound: Arnicolide D
SMILES: O1[C@]2([C@]([C@H](OC(=O)C(C)=C)[C@]3([C@]([C@@H](C2)C)(C=CC3=O)[H])C)([C@@H](C1=O)C)[H])[H]
Compound: (2S,3R,4S,5S,6R)-2-[[(2S,3R)-3,5-dihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES: O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC=2C=C3O[C@H]([C@H](O)CC3=C(O)C2)C4=CC=C(O)C=C4)CO
Compound: sterigmatocystin
SMILES: [H][C@]12OC=C[C@@]1([H])c1c(O2)cc(OC)c2c1oc1cccc(O)c1c2=O
Compound: (9E)-5,6-Dihydroxy-4-methoxy-9,13,14-trimethyl-16-(2-methylpropyl)-17-azatricyclo[9.7.0.01,15]octadeca-9,12-diene-2,18-dione
SMILES: O=C1NC(C2C31C(C=C(C2C)C)C=C(CCC(O)C(O)C(OC)CC3=O)C)CC(C)C
Compound: 1-(4-Fluorophenyl)-3-(3-(4-fluorophenyl)-3-hydroxypropyl)-4-(4-hydroxyphenyl)azetidin-2-one
SMILES: FC1=CC=C(N2C(C(CCC(O)C3=CC=C(F)C=C3)C2=O)C4=CC=C(O)C=C4)C=C1
Compound: 2-Hex-3-enoxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES: O1C(C(O)C(O)C(O)C1OCCC=CCC)CO
Compound: 4-(4-Hydroxyphenyl)-2-butanyl 6-O-[(4xi)-alpha-L-threo-pentofuranosyl]-beta-D-glucopyranoside
SMILES: O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC(CCC2=CC=C(O)C=C2)C)CO[C@@H]3OC([C@H](O)[C@H]3O)CO
Compound: 4,8-Dihydroxy-2-(1-hydroxyheptyl)-2,3,4,6,7,8-hexahydrochromen-5-one
SMILES: O1C(CC(O)C2=C1C(O)CCC2=O)C(O)CCCCCC
Compound: 8-Hydroxy-2-(1-hydroxyheptyl)-2,3,4,6,7,8-hexahydrochromen-5-one
SMILES: O1C(CCC2=C1C(O)CCC2=O)C(O)CCCCCC
Compound: 4,6-Dihydroxy-5a,9-dimethyl-3-methylidene-4,5,6,7,9a,9b-hexahydro-3aH-benzo[g][1]benzofuran-2-one
SMILES: O1C2C3C(CC(O)C2C(C1=O)=C)(C(O)CC=C3C)C
Compound: 5-Methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxycarbonyl]hexanoic acid
SMILES: O1C(OC(CC(C)C)(CC(O)=O)C(OCC2=CC=C(OC3OC(C(O)C(O)C3O)CO)C=C2)=O)C(O)C(O)C(O)C1CO
Compound: 3,4'-Dihydroxy-7'-(2-hydroxyethyl)-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3,8-dihydrofuro[2,3-e]isoindole]-6'-one
SMILES: O1C2(C3(C(C(C(O)CC3)(C)C)CCC2C)C)CC=4C1=C5C(=CC4O)C(=O)N(C5)CCO
Compound: 3-Methylidene-4-[3-methyl-4-(4-methyl-5-oxooxolan-2-yl)but-2-enyl]oxolan-2-one
SMILES: O1C(CC(C1=O)C)CC(=CCC2COC(=O)C2=C)C
Compound: 1D-myo-inositol 1,3,4-trisphosphate
SMILES: O[C@@H]1[C@@H](O)[C@H](OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@@H](O)[C@H]1OP(O)(O)=O
Compound: 4-(2-Methoxy-2-oxoethyl)-5-[2-(3-phenylprop-2-enoyloxy)ethylidene]-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylic acid
SMILES: O1C(C(O)C(O)C(O)C1OC2OC=C(C(C2=CCOC(=O)C=CC3=CC=CC=C3)CC(OC)=O)C(O)=O)CO
Compound: 6,14-Dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-10-carboxylic acid
SMILES: O1C2C(CCC(=CCCC(=CCCC(=C2)C)C(O)=O)C)C(C1=O)=C
Compound: 5-(1,2,4a,5-Tetramethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl)-3-methylpent-2-enoic acid
SMILES: O=C1CC2C(C(CCC2(C(=C1)C)C)C)(CCC(C)=CC(O)=O)C
Compound: Tonantzitlolone A
SMILES: O1[C@]2([C@H](O)[C@]3(O[C@](C[C@H]([C@H]3OC(=O)/C=C(/CC)\C)C)(C(=O)[C@H](C=CC([C@@]1(CC2)[H])(C)C)C)[H])O)C
Compound: 2-Hydroxyphenazine
SMILES: OC1=CC2=NC=3C(N=C2C=C1)=CC=CC3
Compound: Methyl 21-hydroxy-5,7-dioxa-2,15-diazaheptacyclo[17.2.2.112,15.01,12.03,11.04,8.019,24]tetracosa-3(11),4(8),9-triene-21-carboxylate
SMILES: OC1(C23NC4=C(C25C6N(CC5)CCCC6(C1)CC3)C=CC=7OCOC47)C(OC)=O
Compound: 1,5-Anhydro-1-[7-hydroxy-3-(4-hydroxyphenyl)-4-oxo-4H-chromen-8-yl]hexitol
SMILES: O1C(C(O)C(O)C(O)C1CO)C=2C=3OC=C(C(=O)C3C=CC2O)C4=CC=C(O)C=C4
Compound: N-Acetylhomoveratrylamine
SMILES: O(C=1C=C(CCNC(=O)C)C=CC1OC)C
Compound: Euphoractine R from S.guyanensis
SMILES: O[C@@H]1[C@@]2([C@@](C2(C)C)(CC[C@]3([C@]1(C(=O)C4=C([C@@H]3O)[C@H](O)[C@H](C4)C)C)C)[H])[H]
Compound: 2-Azaspiro[4.5]decan-3-one
SMILES: O=C1NCC2(CCCCC2)C1
Compound: deacetoxycephalosporin C
SMILES: [H][C@]12SCC(C)=C(N1C(=O)[C@H]2NC(=O)CCC[C@@H](N)C(O)=O)C(O)=O
Compound: N,N'-diethylethylenediamine
SMILES: CCNCCNCC
Compound: 5H-Pyrido[4,3-b]indole
SMILES: N1C=2C(C3=C1C=CN=C3)=CC=CC2
Compound: 9H-Pyrido[2,3-b]indole
SMILES: N1C=2C(C3=C1N=CC=C3)=CC=CC2
Compound: Echinatine
SMILES: OC1C2N(CC1)CC=C2COC(=O)C(O)(C(C)C)C(O)C
Compound: Hexose + C4H5N3O2
SMILES: O1C(C(O)C(O)C(O)C1OC2=C(NC(=O)NC2=O)N)CO
Compound: 19-Ethenyl-18-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-2,4,6,8,10,15-hexaen-14-one
SMILES: O1C(OC2OC(C(O)C(O)C2O)CO)C(C3CC4N(CC=5C4=NC=6C(C5)=CC=CC6)C(=O)C3=C1)C=C
Compound: 3,5-Dihydroxy-2-(4-hydroxyphenyl)-6-(3-methylbut-2-enyl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one
SMILES: O1C(C(O)C(O)C(O)C1OC2=C(C(O)=C3C(OC(C(O)C3=O)C4=CC=C(O)C=C4)=C2)CC=C(C)C)CO
Compound: 3-(3,4-Dihydroxy-3,5-dimethylhept-1-enyl)-7,8-dihydroxy-7-methyl-8,8a-dihydro-1H-isochromen-6-one
SMILES: O1CC2C(O)C(O)(C(=O)C=C2C=C1C=CC(O)(C(O)C(CC)C)C)C
Compound: 3-hydroxy-2-[[1-[2-[(4-hydroxybenzoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]benzoic acid
SMILES: O=C(N1C(CCC1)C(=O)NC2=C(C=CC=C2O)C(O)=O)C(NC(=O)C3=CC=C(O)C=C3)C(C)C
Compound: 4-(4-Methoxyphenyl)-5,7-dihydroxychroman-2-one
SMILES: O1C=2C(C(CC1=O)C3=CC=C(OC)C=C3)=C(O)C=C(O)C2
Compound: chlorophyll a
SMILES: CCC1=C(C)C2=Cc3c(C=C)c(C)c4C=C5[C@@H](C)[C@H](CCC(=O)OC\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C6=[N+]5[Mg--]5(n34)n3c(=CC1=[N+]25)c(C)c1C(=O)[C@H](C(=O)OC)C6=c31
Compound: 4-[[2-(3-Hydroxybut-1-enyl)-5-oxooxolan-3-yl]amino]benzaldehyde
SMILES: O1C(C(NC2=CC=C(C=C2)C=O)CC1=O)C=CC(O)C
Compound: 2-[[(4R)-4-[(3R,5R,8R,9S,10S,12R,13R,14S,17R)-3,12-Dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid
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
Compound: (10Z)-6,10-Bis(hydroxymethyl)-3-methylene-2-oxo-2,3,3a,4,5,6,7,8,9,11a-decahydrocyclodeca[b]furan-4-yl methacrylate
SMILES: O1C2C(C(OC(=O)C(C)=C)CC(CCCC(=C2)CO)CO)C(C1=O)=C
Compound: [4,5-Dihydroxy-6-methyl-2-[[3,4,5-trihydroxy-6-(3-phenylprop-2-enoyloxy)oxan-2-yl]methoxy]oxan-3-yl] 3-phenylprop-2-enoate
SMILES: O1C(OCC2OC(OC(=O)C=CC3=CC=CC=C3)C(O)C(O)C2O)C(OC(=O)C=CC4=CC=CC=C4)C(O)C(O)C1C
Compound: NCGC00385051-01
SMILES: O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC(=O)C2=C(C=C(O)C=C2O)/C=C/C3=CC=CC=C3)CO
Compound: [4,8-Dihydroxy-3-(3-methoxy-3-oxoprop-1-en-2-yl)-8a-methyl-5-oxo-1,2,3,4,4a,6,7,8-octahydronaphthalen-2-yl] 3,4-dihydroxy-2-methylidenebutanoate
SMILES: OC1C2C(CC(OC(=O)C(C(O)CO)=C)C1C(C(OC)=O)=C)(C(O)CCC2=O)C
Compound: 3,4,5-Trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid
SMILES: O1C(C(O)C(O)C(O)C1OC=2C=C3OC(=CC(=O)C3=C(O)C2)C4=CC=C(O)C=C4)C(O)=O
Compound: 6-(5,6-Dihydroxy-4-oxo-2-phenylchromen-7-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: O1C(OC=2C=C3OC(=CC(=O)C3=C(O)C2O)C4=CC=CC=C4)C(O)C(O)C(O)C1C(O)=O
Compound: 5,7-Dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl 3,4,5-trihydroxybenzoate
SMILES: O1C(C(OC(=O)C2=CC(O)=C(O)C(O)=C2)CC=3C1=CC(O)=CC3O)C4=CC(O)=C(O)C(O)=C4
Compound: Vernomycin B
SMILES: O1C(C(O)C(O)C(O)C1OCC=2OC3=C(C(=O)C2)C(OC)=C4C(OC=C4)=C3)CO
Compound: arsenic acid
SMILES: O[As](O)(O)=O
Compound: Methyl 2-(furan-3-yl)-7-hydroxy-6a,10b-dimethyl-4-oxo-2,4a,5,6,10,10a-hexahydro-1H-benzo[f]isochromene-7-carboxylate
SMILES: O1C(CC2(C3C(CCC2C1=O)(C(O)(C=CC3)C(OC)=O)C)C)C=4C=COC4
Compound: N-[4,5-Dihydroxy-2-[[4-[hydroxy(phenyl)methyl]-5-oxo-3-phenyl-2H-furan-2-yl]oxy]-6-(methoxymethyl)oxan-3-yl]acetamide
SMILES: O1C(C(O)C(O)C(NC(=O)C)C1OC2OC(=O)C(=C2C3=CC=CC=C3)C(O)C4=CC=CC=C4)COC
Compound: 1-(2,4-Dihydroxyphenyl)-2-(4-methoxyphenyl)ethanone
SMILES: O=C(CC1=CC=C(OC)C=C1)C2=C(O)C=C(O)C=C2
Compound: 5,13-Dihydroxy-8,16-dimethyl-1,9-dioxacyclohexadeca-3,11-diene-2,10-dione
SMILES: O1C(CCC(O)C=CC(OC(CCC(O)C=CC1=O)C)=O)C
Compound: (10-Acetyloxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl) 3-methylbut-2-enoate
SMILES: O1C(C(OC(=O)C=C(C)C)C(OC(=O)C)C2=C1C=CC3=C2OC(=O)C=C3)(C)C
Compound: Camellimidazole F
SMILES: O=C(NC)C=1N(C=NC1N(CN(C=2N=CN(C2C(=O)NC)C)C)C)C
Compound: [(1S,3R,4R,5R,6R,7S,8R,11S,13R,16R,17R,18E)-6-hydroxy-16-(1-hydroxyethyl)-13-methoxy-5,17,19-trimethyl-14-oxo-2,15-dioxatetracyclo[9.8.0.01,7.03,8]nonadeca-9,18-dien-4-yl] 1H-pyrrole-2-carboxylate
SMILES: O1[C@]23[C@]4([C@]([C@@]1([C@H](OC(=O)C=5NC=CC5)[C@@H]([C@H]4O)C)[H])(C=C[C@@]2(C[C@@H](OC)C(O[C@H]([C@@H](C=C3C)C)C(O)C)=O)[H])[H])[H]
Compound: 2-[2-(3,5-Dimethyl-2-oxo-cyclohexyl)-6-oxo-tetrahydro-pyran-4yl]-acetamide
SMILES: O1C(C2CC(CC(C2=O)C)C)CC(CC1=O)CC(=O)N
Compound: 1-[2-Hydroxy-4-(3-hydroxy-5-methylphenoxy)-6-methylphenyl]-3-methylbutane-2,3-diol
SMILES: OC(C(O)CC=1C(=CC(OC2=CC(=CC(O)=C2)C)=CC1O)C)(C)C
Compound: 2-Hydroxy-2-(2-methoxy-2-oxoethyl)butanedioic acid
SMILES: OC(CC(OC)=O)(CC(O)=O)C(O)=O
Compound: D-galactosamine 6-phosphate
SMILES: N[C@H]1C(O)O[C@H](COP(O)(O)=O)[C@H](O)[C@@H]1O
Compound: Glycocholic acid hydrate
SMILES: O[C@@H]1[C@]2([C@](C3[C@@]([C@@]4([C@](CC3O)(C[C@H](O)CC4)[H])C)(C1)[H])(CC[C@@]2([C@@H](CCC(=O)NCC(O)=O)C)[H])[H])C
Compound: 4-(2,7-Dihydroxy-6-methylheptan-2-yl)-3-hydroxybenzoic acid
SMILES: OC(CCCC(CO)C)(C1=C(O)C=C(C=C1)C(O)=O)C
Compound: [5-Chloranyl-3-[(1E,3E)-3,5-dimethylhepta-1,3-dienyl]-7-methyl-6,8-bis(oxidanylidene)isochromen-7-yl] ethanoate
SMILES: ClC1=C2C(C(=O)C(OC(=O)C)(C1=O)C)=COC(=C2)/C=C/C(=C/C(CC)C)/C
Compound: Litsoeine
SMILES: O(C=1C2=C3C(NCCC3=CC1OC)CC=4C2=CC(OC)=C(O)C4)C
Compound: (5S,5Ar,8aR,9R)-5-hydroxy-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
SMILES: O1CC2C(C(C=3C(C2O)=CC=4OCOC4C3)C5=CC(OC)=C(O)C(OC)=C5)C1=O
Compound: 2-(4,5-Dihydroxy-7,7a-dimethyl-2-oxo-5,6,7,7b-tetrahydro-4H-naphtho[1,2-b]oxiren-1a-yl)prop-2-enyl 2,3,4-trihydroxybutanoate
SMILES: O1C2C3(C(CC(O)C(O)C3=CC(=O)C12C(COC(=O)C(O)C(O)CO)=C)C)C
Compound: 3,5-Dihydroxy-4-[3,4,5-trihydroxy-6-[[4-(2-hydroxypropan-2-yl)cyclohexene-1-carbonyl]oxymethyl]oxan-2-yl]oxybenzoic acid
SMILES: O1C(C(O)C(O)C(O)C1OC2=C(O)C=C(C=C2O)C(O)=O)COC(=O)C=3CCC(C(O)(C)C)CC3
Compound: Methyl 2-(9,10a-dihydroxy-4a-methoxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl)acetate
SMILES: O1C(C2(O)C(OC)(CC1CC(OC)=O)C(=O)C3=C(C2=O)C(O)=CC=C3)C
Compound: N-Acetylhomoproline
SMILES: O=C(N1C(CCC1)CC(O)=O)C
Compound: [(4R,5S,6R,6aS,7R,10aR,11bR)-5-acetyloxy-6-hydroxy-10a-methoxy-4,7,11b-trimethyl-9-oxo-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho[2,1-f][1]benzofuran-4-yl]methyl acetate
SMILES: O(C1C2[C@@](C3[C@@]([C@H]1O)([C@H](C=4[C@@](OC(=O)C4)(OC)C3)C)[H])(CCC[C@]2(COC(=O)C)C)C)C(=O)C
Compound: 3,12-Dimethyl-8-methylidene-6,18-dioxatricyclo[14.2.1.05,9]nonadeca-3,12,16(19)-triene-7,17-dione
SMILES: O1C2C(CCC(=CCCC3=CC(OC3=O)CC(=C2)C)C)C(C1=O)=C
Compound: 2-acetamido-3-(4-methoxyphenyl)propanoic acid
SMILES: OC(=O)C(NC(=O)C)CC1=CC=C(OC)C=C1
Compound: 2,6,6,14,19-pentamethylspiro[7,16,18-trioxapentacyclo[12.6.1.02,12.05,10.017,21]henicosa-4,9-diene-11,2'-oxirane]-3,8,15,20-tetrone
SMILES: O1C2(C3C(C4C5C(C3)(C(OC5OC(C4=O)C)=O)C)(C)C(=O)C=C6C2=CC(OC6(C)C)=O)C1
Compound: 3'-ethyl-6-hydroxy-5',6,10'b-trimethylspiro[1,4-dioxane-3,1'-4,4a,6a,7,8,9,10,10a-octahydro-3H-benzo[h]isochromene]-2,5-dione
SMILES: O1C2(OC(=O)C(OC2=O)(O)C)C3(C4C(CCCC4)C=C(C3CC1CC)C)C
Compound: methyl (2S)-2-[(1S,5S,6S,10S,12S,13R,15S,16R,19S)-6-(furan-3-yl)-15,18-dihydroxy-1,5,16-trimethyl-8,14-dioxo-7,11-dioxahexacyclo[14.2.1.02,12.05,10.010,12.013,18]nonadecan-19-yl]-2-hydroxyacetate
SMILES: O1[C@@]23C([C@]4(C5(O)[C@]2(C(=O)[C@@H](O)[C@@]([C@@]4([C@H](O)C(OC)=O)[H])(C5)C)[H])C)CC[C@@]6([C@]13CC(O[C@H]6C=7C=COC7)=O)C
Compound: (4R,6S)-4,6-dihydroxy-3-[(E)-3-hydroxy-3-methylbut-1-enyl]-6-methylcyclohex-2-en-1-one
SMILES: O[C@]1(C[C@@H](O)C(=CC1=O)/C=C/C(O)(C)C)C
Compound: 6-(2,3-dihydroxy-3-methylbutoxy)-4-methoxy-5-methyl-3H-2-benzofuran-1-one
SMILES: O(CC(O)C(O)(C)C)C1=C(C(OC)=C2C(=C1)C(OC2)=O)C
Compound: N-(1H-Indol-3-ylacetyl)alanine
SMILES: O=C(NC(C)C(O)=O)CC=1C=2C(NC1)=CC=CC2
Compound: Euphoractine W from S.guyanensis
SMILES: O[C@@H]1[C@@]2([C@@](C1(C)C)(CC[C@]3([C@]2(C(=O)C4=C([C@@H]3OC(=O)C)C(=O)[C@H]([C@@H]4O)C)C)C)[H])[H]
Compound: 2-((3R)-3-((3R,5S,7S,9S,10S,13R,14S,17R)-3,7-Dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanamido)ethane-1-sulfonic acid
SMILES: S(O)(=O)(=O)CCNC(=O)C[C@H]([C@@]1([C@@]2([C@]([C@]3([C@@]([C@@]4([C@](C[C@@H]3O)(C[C@H](O)CC4)[H])C)(CC2)[H])[H])(CC1)[H])C)[H])C
Compound: alpha,alpha'-trehalose 6-mycolate
SMILES: CCCCCCCCCCCCCCC(C(O)CCCCCCC\C=C\CCCCCC)C(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
Compound: MLS002706482
SMILES: O1C(CC2CCCC(O)=C2C1=O)C
Compound: Caramboxin
SMILES: O(C1=CC(C[C@H](N)C(O)=O)=C(C(O)=C1)C(O)=O)C
Compound: Cyclo(D-Leu-L-Pro)
SMILES: O=C1N2[C@@](CCC2)(C(=O)N[C@@H]1CC(C)C)[H]
Compound: Notoamide R_130070
SMILES: OC1[C@@]23NC(=O)[C@@]4(N(C2=O)CCC4)CC3C(C=5NC6=C(C15)C=CC=7OC(C=CC67)(C)C)(C)C
Compound: 2-Methylidene-3-(6-oxalooxyhexyl)butanedioic acid
SMILES: O(CCCCCCC(C(C(O)=O)=C)C(O)=O)C(=O)C(O)=O
Compound: 2,3-Dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,14,15,17-decahydro-1H-cyclopenta[a]phenanthrene-12,16-dione
SMILES: OC1CC2(C(CCC3C4C(CC(=O)C4)(C(=O)C=C23)C)CC1O)C
Compound: 6-Ethyl-5-hydroxy-3-oxa-1-azatricyclo[5.3.1.04,11]undec-7-en-2-one
SMILES: O1C2C3N(CCC=C3C(C2O)CC)C1=O
Compound: 2-Methoxy-4-[2-(2-methoxy-4-prop-2-enylphenoxy)propyl]phenol
SMILES: O(C(CC1=CC(OC)=C(O)C=C1)C)C2=C(OC)C=C(C=C2)CC=C
Compound: (2E,4E)-12-Hydroxy-13-(hydroxymethyl)-14-methoxy-3,5,7-trimethyl-14-oxotetradeca-2,4-dienoic acid
SMILES: OC(CCCCC(C/C(/C)=C/C(/C)=C/C(O)=O)C)C(CO)C(OC)=O
Compound: [1,3-Dihydroxy-1-(7-methoxy-2-oxochromen-6-yl)-3-methylbutan-2-yl] 3-methylbut-2-enoate
SMILES: O(C(C(O)(C)C)C(O)C1=C(OC)C=C2OC(=O)C=CC2=C1)C(=O)C=C(C)C
Compound: Methyl 2-ethyl-4-[(3R,4R,5S)-5-hydroxy-4,5-dimethyl-2-oxooxolan-3-yl]-2-methyl-3-oxobutanoate
SMILES: O1[C@](O)([C@@H]([C@@H](CC(=O)C(CC)(C)C(OC)=O)C1=O)C)C
Compound: Tomasin
SMILES: O(C(C(O)COC=1C=2OC=CC2C=C3C1OC(=O)C=C3)(C)C)C(=O)/C(/C)=C\C
Compound: 3,6-Bis(3,4,5-trimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan
SMILES: O1C(C2C(C(OC2)C3=CC(OC)=C(OC)C(OC)=C3)C1)C4=CC(OC)=C(OC)C(OC)=C4
Compound: [(5R,9As,9bS)-9b-hydroxy-6,6,9a-trimethyl-1-oxo-3,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-5-yl] (2E,4E)-6,7-dihydroxyocta-2,4-dienoate
SMILES: O[C@@]12[C@@]3(C(C(CCC3)(C)C)[C@H](OC(=O)/C=C/C=C/C(O)C(O)C)C=C1COC2=O)C
Compound: (3Ar,4R,6aR,8S,9aR,9bR)-4,8-dihydroxy-3,6,9-trimethylidene-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one
SMILES: O1[C@@]2([C@@]3([C@@](C[C@H](O)C3=C)(C(C[C@@H](O)[C@]2(C(C1=O)=C)[H])=C)[H])[H])[H]
Compound: 12-Methoxyvernolepin
SMILES: O1C[C@@]2([C@@]([C@@H](O)[C@@H]([C@@H](O)C2)C(C(OC)=O)=C)(C(C1=O)=C)[H])C=C
Compound: 3-[2-[2-Methylene-5,8aalpha-dimethyl-5alpha-(hydroxymethyl)decalin-1alpha-yl]ethyl]furan-2(5H)-one
SMILES: OC[C@]1(C2[C@]([C@@H](C(CC2)=C)CCC3=CCOC3=O)(CCC1)C)C
Compound: 3-[(1R,3S,5S,10R,11R,13R,14S,17R)-1,5,11,14-tetrahydroxy-10-(hydroxymethyl)-13-methyl-3-[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
SMILES: O[C@@]12C3C([C@@]4([C@](O)(CC3)C[C@@H](O[C@@H]5O[C@@H]([C@H](O)[C@H](O)[C@@H]5O)C)C[C@H]4O)CO)C(O)C[C@@]1([C@H](CC2)C=6COC(=O)C6)C
Compound: [(4S,6R,6aS,9R,10S,10aR)-6,10-diacetyloxy-6a,9-dihydroxy-3-(methoxymethyl)-6,9-dimethyl-2-oxo-5,7,8,10-tetrahydro-4H-benzo[h][1]benzofuran-4-yl] 2-methylprop-2-enoate
SMILES: O1[C@]23[C@@](O)([C@](OC(=O)C)(C[C@H](OC(=O)C(C)=C)C2=C(C1=O)COC)C)CC[C@@](O)([C@@H]3OC(=O)C)C
Compound: 5-hydroxy-5-(2-hydroxypropan-2-yl)-3,8-dimethyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4,6,7,8,8a-hexahydroazulen-2-one
SMILES: O(C1C(O)(CC=2C(C(C1)C)CC(=O)C2C)C(O)(C)C)[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO
Compound: 6-demethylsterigmatocystin
SMILES: [H][C@]12OC=C[C@@]1([H])c1c(O2)cc(O)c2c1oc1cccc(O)c1c2=O
Compound: (3R,5S,7R,9R,10S,12R,14R,18R,19R,22S,23R)-9,10,22-trihydroxy-7,18-dimethyl-19-(5-oxo-2H-furan-3-yl)-4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosane-14-carbaldehyde
SMILES: O[C@@]12[C@]3(C([C@@]4(C(CC3)C[C@]5(O[C@@]6(O[C@@H](C[C@@H](O)[C@@]6(O[C@@]5(C4)[H])O)C)[H])[H])C=O)CC[C@@]1([C@H](CC2)C=7COC(=O)C7)C)[H]
Compound: (1S,2R,3R,5'R,6R)-5'-(furan-3-yl)-3,6,7-trimethylspiro[9-oxatricyclo[5.2.2.01,6]undecane-2,3'-oxolane]-2',8-dione
SMILES: O1[C@]23[C@@](C(CC2)(C1=O)C)(CC[C@H]([C@]34C[C@@H](OC4=O)C=5C=COC5)C)C
Compound: [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,4aR,6aS,6bR,10R,11R,12aR)-1,10,11-trihydroxy-9,9-bis(hydroxymethyl)-2,2,6a,6b,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
SMILES: O[C@@H]1C(C2[C@@](C3[C@]([C@]4(C(C5[C@@](CC4)(CCC([C@H]5O)(C)C)C(O[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O)CO)=O)=CC3)C)(CC2)C)(C[C@H]1O)C)(CO)CO
Compound: 2-[(2S,4aR,8aS)-2-hydroxy-4a-methyl-8-methylidene-3,4,5,6,7,8a-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid
SMILES: O[C@@]1(C[C@@]2([C@@](CC1)(CCCC2=C)C)[H])C(C(O)=O)=C
Compound: Epilupeol
SMILES: O[C@H]1C([C@]2([C@@]([C@@]3([C@]([C@]4([C@@]([C@@]5([C@@](CC4)(CC[C@H]5C(C)=C)C)[H])(CC3)[H])C)(CC2)C)[H])(CC1)C)[H])(C)C
Compound: 2-acetamido-3-(4-oxo-1H-cyclohepta[b]pyrrol-3-yl)propanoic acid
SMILES: OC(=O)C(NC(=O)C)CC=1C2=C(NC1)C=CC=CC2=O
Compound: [(1R,5S,6S,7S,9R)-7-(furan-3-carbonyloxy)-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] furan-3-carboxylate
SMILES: O1[C@@]23[C@]([C@@H](OC(=O)C=4C=COC4)C[C@](C2)(C1(C)C)[H])([C@@H](OC(=O)C=5C=COC5)CCC3(O)C)C
Compound: (2S,3R,4R,5R,6R)-2-methyl-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(E)-7-hydroxy-3,7-dimethyloct-3-enoxy]oxan-2-yl]methoxy]oxane-3,4,5-triol
SMILES: O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OCC/C(=C/CCC(O)(C)C)/C)CO[C@@H]2O[C@H]([C@H](O)[C@@H](O)[C@H]2O)C
Compound: (13E)-10-hydroxy-7,7,13,17,18-pentamethyl-20-(2-methylpropyl)-2,6,8-trioxa-21-azatetracyclo[13.7.0.01,19.05,9]docosa-13,16-diene-3,22-dione
SMILES: O1C23C(C(NC2=O)CC(C)C)C(C(=CC3C=C(CCC(O)C4OC(OC4CC1=O)(C)C)C)C)C
Compound: 3-oxo-2,11-dioxatricyclo[5.4.0.04,8]undeca-5,9-diene-10-carboxamide
SMILES: O1C2OC(=CC3C2C=CC3C1=O)C(=O)N
Compound: glutamic acid
SMILES: NC(CCC(O)=O)C(O)=O
Compound: methyl (1S,12S,13E)-13-ethylidene-18-(hydroxymethyl)-4-methoxy-8,15-diazapentacyclo[10.5.1.01,9.02,7.010,15]octadeca-2(7),3,5,8-tetraene-18-carboxylate
SMILES: OCC1([C@@]23C(=NC4=C2C=C(OC)C=C4)C5N(CC3)C\C(\[C@@]1(C5)[H])=C\C)C(OC)=O
Compound: Calealactone B
SMILES: O1[C@@H]2[C@H]1C(=O)[C@](O)([C@H](OC(=O)C)[C@@H](OC(=O)C(C)=C)[C@@]3([C@](OC(=O)C3=C)(C[C@H]2C)[H])[H])C
Compound: 4-Allyl-o-phenylenebis(beta-D-glucopyranoside)
SMILES: O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=C(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO)C=CC(=C2)CC=C)CO
Compound: N-Acetylcaprolactam
SMILES: O=C1N(CCCCC1)C(=O)C
Compound: 2-[[6-(4-Ethenylphenoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol
SMILES: O1C(C(O)C(O)C(O)C1OC2=CC=C(C=C2)C=C)COC3OC(C(O)C(O)C3O)C
Compound: 3-Hydroxy-4-methoxy-2-(2-phenylethenyl)-2,3-dihydropyran-6-one
SMILES: O1C(C(O)C(OC)=CC1=O)C=CC2=CC=CC=C2
Compound: 3,5-Dihydroxy-7-[2-methyl-8-(2-methylbutanoyloxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]heptanoic acid
SMILES: O(C1C2C(C(C=CC2=CCC1)C)CCC(O)CC(O)CC(O)=O)C(=O)C(CC)C
Compound: 2-(Hydroxymethyl)-3-(3-oxo-5-propan-2-yl-4,5,6,7-tetrahydro-1H-2-benzofuran-4-yl)prop-2-enoic acid
SMILES: O1CC=2CCC(C(C2C1=O)C=C(CO)C(O)=O)C(C)C
Compound: Methyl (9R,18R,21S)-2-methyl-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7-triene-18-carboxylate
SMILES: O(C(=O)[C@H]1C23N(C=4C([C@]25[C@]6(N(CC5)CCCC6(C1)CC3)[H])=CC=CC4)C)C
Compound: (15-Ethylidene-6-methoxy-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4(9),5,7-tetraen-13-yl)methanol
SMILES: OCC1C2N3C(CC1C(C3)=CC)C=4NC5=C(C4C2)C=CC(OC)=C5
Compound: 3-demethylubiquinone-9
SMILES: COC1=C(O)C(=O)C(C)=C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)C1=O
Compound: 12-Ethylidene-6-hydroxy-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5,9-tetraene-10-carbaldehyde
SMILES: OC=1C=2NC=3C4(C5N(CC4)CC(C(C5)C3C=O)=CC)C2C=CC1
Compound: Anthraniloyllycoctonine
SMILES: OC12C3N(CC4(C(C3(C5C6C1(O)CC(OC)C(C5)C6OC)C(OC)CC4)C2OC)COC(=O)C=7C(N)=CC=CC7)CC
Compound: 2-Propenoic acid, 3-(3-methoxyphenyl)-
SMILES: O(C=1C=C(C=CC1)C=CC(O)=O)C
Compound: Kaempferol-3-O-rhamnoside
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)C
Compound: [2-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate
SMILES: O1C(C(O)C(O)C(O)C1OCC(O)COC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC)CO
Compound: 2-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methoxy]oxane-3,4,5-triol
SMILES: O(CC=1C2C(C(C2)CC1)(C)C)C3OC(C(O)C(O)C3O)COC4OCC(O)(C4O)CO
Compound: Dtxsid00904892
SMILES: O1C2(C3(C(C(C(CC3)C)(CCC4=CC(OC4=O)O)C)CC(O)C2O)C)C1
Compound: 3-((4R)-4-((3R,5R,9S,10S,12S,13R,14S,17R)-3,12-Dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamido)propanoic acid
SMILES: O[C@@H]1[C@]2([C@]([C@]3([C@@]([C@@]4([C@](CC3)(C[C@H](O)CC4)[H])C)(C1)[H])[H])(CC[C@@]2([C@@H](CCC(=O)NCCC(O)=O)C)[H])[H])C
Compound: (3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-17-((2R,5R)-5,7-Dihydroxyheptan-2-yl)-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol
SMILES: O[C@@H]1C2([C@]([C@]3([C@@](C4([C@](C[C@H]3O)(C[C@H](O)CC4)[H])C)(C1)[H])[H])(CC[C@@H]2C(CC[C@@H](O)CCO)C)[H])C