MonarchInit/C3PO huggingface dataset:
Compound: 2,3,5-trimethylhydroquinone
SMILES: CC1=CC(O)=C(C)C(C)=C1O
Compound: pyridinium chlorochromate
SMILES: [O-][Cr](Cl)(=O)=O.C1=CC=[NH+]C=C1
Compound: pyridinium dichromate
SMILES: C1=CC=[NH+]C=C1.C1=CC=[NH+]C=C1.[O-][Cr](=O)(=O)O[Cr]([O-])(=O)=O
Compound: D-glucose 1,6-bisphosphate
SMILES: [H]C(=O)[C@H](OP(O)(O)=O)[C@@H](O)[C@H](O)[C@H](O)COP(O)(O)=O
Compound: 3-hexene
SMILES: [H]C(CC)=C([H])CC
Compound: trans-3-hexene
SMILES: CC\C=C\CC
Compound: alpha-D-Rhap4NFo-(1->2)-alpha-D-Rhap4NFo
SMILES: [H]C(=O)N[C@@H]1[C@@H](C)O[C@H](O[C@@H]2[C@@H](O)O[C@H](C)[C@@H](NC([H])=O)[C@@H]2O)[C@@H](O)[C@H]1O
Compound: presqualene monophosphate(2-)
SMILES: CC(C)=CCC\C(C)=C\CC\C(C)=C\[C@H]1[C@H](COP([O-])([O-])=O)[C@@]1(C)CC\C=C(/C)CCC=C(C)C
Compound: 4-methylamino-L-phenylalanine zwitterion
SMILES: C1=CC(=CC=C1C[C@@H](C([O-])=O)[NH3+])NC
Compound: 4-dimethylamino-L-phenylalanine zwitterion
SMILES: C1=CC(=CC=C1C[C@@H](C([O-])=O)[NH3+])N(C)C
Compound: 33-Deoxy-33-hydroperoxyfurohyperforin
SMILES: O1C=2C3(CC(C(C(C3=O)(C(=O)C2CC=C(C)C)C(=O)C(C)C)(CCC=C(C)C)C)CC=C(C)C)CC1C(OO)(C)C
Compound: (S)-cystathionine ketimine(2-)
SMILES: S1CC[C@H](N=C(C1)C([O-])=O)C([O-])=O
Compound: pyridine-2,6-diol
SMILES: Oc1cccc(O)n1
Compound: (3R,5S)-2,3,5,6,7-pentahydro-1,4-thiazepine-3,5-dicarboxylate(1-)
SMILES: S1CC[C@H]([NH2+][C@@H](C1)C([O-])=O)C([O-])=O
Compound: 8-methyl Nonanoic acid
SMILES: OC(=O)CCCCCCC(C)C
Compound: 1-(2-methylbutan-2-yloxy)-3-(2-methylpropylamino)propan-2-ol
SMILES: O(C(CC)(C)C)CC(O)CNCC(C)C
Compound: 2,3,4-trihydroxbenzophenone
SMILES: OC1=C(O)C(O)=C(C=C1)C(=O)C1=CC=CC=C1
Compound: 9-methoxycarbonyldec-9-enoic acid
SMILES: OC(=O)CCCCCCCC(C(OC)=O)=C
Compound: N-Methyldioctylamine
SMILES: N(CCCCCCCC)(CCCCCCCC)C
Compound: 1-[5-amino-3-(2-methylphenyl)-1,2,4-triazol-1-yl]-2,2-dimethylpropan-1-one
SMILES: O=C(N1N=C(N=C1N)C=2C(=CC=CC2)C)C(C)(C)C
Compound: Cyclo(Tyr-Pro)
SMILES: O=C1N2C(CCC2)C(=O)NC1CC3=CC=C(O)C=C3
Compound: 6-Acetoxy-piliformic-acid
SMILES: O(CCCCC/C=C(\[C@H](C)C(O)=O)/C(O)=O)C(=O)C
Compound: 2-(3-benzyl-2-oxoimidazolidin-1-yl)-N-propylacetamide
SMILES: O=C1N(CCN1CC(=O)NCCC)CC2=CC=CC=C2
Compound: benzoin
SMILES: OC(C(=O)c1ccccc1)c1ccccc1
Compound: 4-phenyl-2-piperidin-1-ylpyrimidine-5-carboxylic acid
SMILES: OC(=O)C=1C(=NC(N2CCCCC2)=NC1)C3=CC=CC=C3
Compound: 3-(1-methyl-2-oxoimidazo[4,5-b]pyridin-3-yl)-N-propan-2-ylpyrrolidine-1-carboxamide
SMILES: O=C1N([C@H]2CCN(C2)C(=O)NC(C)C)C=3N=CC=CC3N1C
Compound: (3,5-dimethylphenyl)-[4-(3-ethyl-1,2,4-triazol-4-yl)piperidin-1-yl]methanone
SMILES: O=C(N1CCC(N2C(=NN=C2)CC)CC1)C3=CC(=CC(=C3)C)C
Compound: 2-(1-acetylpiperidin-4-yl)-1-(3-ethyl-3-hydroxy-7-azaspiro[3.5]nonan-7-yl)ethanone
SMILES: OC1(C2(CC1)CCN(CC2)C(=O)CC3CCN(CC3)C(=O)C)CC
Compound: 1-[2-[3-(1-propan-2-ylsulfonylazetidin-3-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]ethanone
SMILES: S(=O)(=O)(N1CC(C1)C=2N=C(ON2)C3N(CCC3)C(=O)C)C(C)C
Compound: Tributyl citrate
SMILES: OC(CC(OCCCC)=O)(CC(OCCCC)=O)C(OCCCC)=O
Compound: 15,19-hydroxy Prostaglandin E1
SMILES: O[C@H]1[C@@H]([C@@H](CCCCCCC(O)=O)C(=O)C1)/C=C/[C@H](O)CCC[C@H](O)C
Compound: (R)-4-((8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-oxo-2,3,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid
SMILES: O=C1CC[C@@]2([C@@]3([C@]([C@]4([C@@]([C@](CC4)([C@@H](CCC(O)=O)C)[H])(CC3)C)[H])(CCC2=C1)[H])[H])C
Compound: 3-Ketocholanic Acid
SMILES: O=C1CC2C(C3C(C4C(C(CC4)C(CCC(O)=O)C)(CC3)C)CC2)(CC1)C
Compound: LPC 8:0
SMILES: P(OCC[N+](C)(C)C)(OCC(O)COC(=O)CCCCCCC)([O-])=O
Compound: UDP-L-iduronic acid
SMILES: O[C@@H]1[C@@H](COP(O)(=O)OP(O)(=O)OC2O[C@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O
Compound: Alanine conjugated chenodeoxycholic acid
SMILES: O[C@H]1[C@]2([C@]3([C@@]([C@](CC3)([C@@H](CCC(=O)NC(C)C(O)=O)C)[H])(CC[C@@]2([C@@]4([C@](C1)(C[C@H](O)CC4)[H])C)[H])C)[H])[H]
Compound: Alanine conjugated cholic 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](CCC(=O)NC(C)C(O)=O)C)[H])[H])C
Compound: Threonine conjugated chenodeoxycholic acid
SMILES: O[C@H]1[C@]2([C@]3([C@@]([C@](CC3)([C@@H](CCC(=O)NC(C(O)C)C(O)=O)C)[H])(CC[C@@]2([C@@]4([C@](C1)(C[C@H](O)CC4)[H])C)[H])C)[H])[H]
Compound: Serine-Cholic Acid
SMILES: OC1C2(C(C3C(C4(C(CC3O)CC(O)CC4)C)C1)CCC2C(CCC(=O)NC(CO)C(O)=O)C)C
Compound: 2-((4R)-4-((5R,7R,8R,9S,10S,12S,13R,17R)-7,12-dihydroxy-10,13-dimethyl-3-oxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamido)ethane-1-sulfonic acid
SMILES: S(O)(=O)(=O)CCNC(=O)CC[C@H]([C@@]1([C@@]2(C([C@]3([C@@]([C@@]4([C@](C[C@H]3O)(CC(=O)CC4)[H])C)(C[C@@H]2O)[H])[H])CC1)C)[H])C
Compound: Lysine conjugated cholic acid
SMILES: OC1C2(C(C3C(C4(C(CC3O)CC(O)CC4)C)C1)CCC2C(CCC(=O)NC(CCCCN)C(O)=O)C)C
Compound: Arginine conjugated cholic 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](CCC(=O)NC(CCCN=C(N)N)C(O)=O)C)[H])[H])C
Compound: val-leu-pro-val-pro-gln
SMILES: O=C(N1C(CCC1)C(=O)N[C@@H](CCC(=O)N)C(O)=O)[C@@H](NC(=O)[C@H]2N(CCC2)C(=O)[C@@H](NC(=O)[C@@H](N)C(C)C)CC(C)C)C(C)C
Compound: N-formyl-L-glutamate(2-)
SMILES: [H]C(=O)N[C@@H](CCC([O-])=O)C([O-])=O
Compound: niraparib
SMILES: [H][C@]1(CCCNC1)C1=CC=C(C=C1)N1C=C2C=CC=C(C(N)=O)C2=N1
Compound: Cyanidin 3-diferuloyl sophoroside-5-glucoside
SMILES: COC1=C(C=CC(/C=C/C(OCC2C(C(C(C(O2)OC3=C([O+]=C4C=C(C=C(C4=C3)OC5C(C(C(C(O5)CO)O)O)O)O)C6=CC(O)=C(C=C6)O)OC7C(C(C(C(O7)COC(/C=C/C8=CC(OC)=C(C=C8)O)=O)O)O)O)O)O)=O)=C1)O
Compound: germacra-1(10),5-dien-4beta-ol
SMILES: CC(C)[C@@H]1CC\C(C)=C\CC[C@](C)(O)\C=C\1
Compound: germacra-1(10),5-dien-4alpha-ol
SMILES: CC(C)[C@@H]1CC\C(C)=C\CC[C@@](C)(O)\C=C\1
Compound: Asp-Met-Met-Cys
SMILES: CSCC[C@H](NC(=O)[C@@H](N)CC(O)=O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CS)C(O)=O
Compound: Ala-Met-Asp-Tyr
SMILES: CSCC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(O)=O
Compound: 3-hydroxyquinine
SMILES: [H][C@]1(C[C@@H]2CC[N@]1C[C@]2(O)C=C)[C@H](O)c1ccnc2ccc(OC)cc12
Compound: Pro-Val-Val-Pro
SMILES: CC(C)[C@H](NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(O)=O
Compound: Asn-Gly-Pro-His
SMILES: N[C@@H](CC(N)=O)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1=CN=CN1)C(O)=O
Compound: Asn-Lys-His-His
SMILES: NCCCC[C@H](NC(=O)[C@@H](N)CC(N)=O)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CC1=CN=CN1)C(O)=O
Compound: riboflavin sodium
SMILES: [Na+].CC1=C(C)C=C2N(C[C@H](O)[C@H](O)[C@H](O)CO)C3=NC(=O)[N-]C(=O)C3=NC2=C1
Compound: 3,3-diiodoacrylic acid
SMILES: IC(I)=CC(O)=O
Compound: PS(19:0/0:0)
SMILES: P(OC[C@H](O)COC(=O)CCCCCCCCCCCCCCCCCC)(OC[C@H](N)C(O)=O)(O)=O
Compound: N-dimethylethanolamine
SMILES: OCC[NH+](C)C
Compound: 2-(2-cyclopentenyl)-ethanoic acid
SMILES: OC(=O)CC1CCC=C1
Compound: ethyl-(2R)-methyl-(3S)-hydroxybutanoate
SMILES: O[C@H]([C@@H](C)C(OCC)=O)C
Compound: PA(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)(O)(O)=O
Compound: 18'-hydroxy-chi,chi-caroten-18-oic acid
SMILES: OCC1=C(C(=C(C=C1)\C=C\C(\C)=C\C=C\C(=C\C=C\C=C(\C=C\C=C(\C=C\C2=C(C(=C(C=C2)C(O)=O)C)C)/C)/C)\C)C)C
Compound: 2-heptenedial
SMILES: O=CCCC/C=C/C=O
Compound: 11-bromo-undecanoic acid
SMILES: BrCCCCCCCCCCC(O)=O
Compound: 2-methyl-2-dodecenoic acid
SMILES: OC(=O)\C(=C\CCCCCCCCC)\C
Compound: L-5-benzyl-hydantoin
SMILES: O=C1NC(=O)N[C@H]1CC2=CC=CC=C2
Compound: (5Z,7E,22E,24E,26E)-(1S,3R)-26a,26b-dihomo-27-nor-9,10-seco-5,7,10(19),22,24,26(26a)-cholestahexaene-1,3,26b-triol
SMILES: O[C@@H]1C\C(=C\C=C/2\[C@]3([C@@]([C@](CC3)([C@H](C)/C=C/C=C/C=C/CO)[H])(CCC2)C)[H])\C([C@@H](O)C1)=C
Compound: Delta4,5-unsaturated trigalacturonate
SMILES: O(C1O[C@@H]([C@H](OC2OC(=C[C@H](O)[C@H]2O)C(O)=O)[C@H](O)[C@H]1O)C(O)=O)C3[C@H](O)[C@@H](O)C(O[C@@H]3C(O)=O)O
Compound: 6beta-acetoxy-24-methylcholestan-3beta,5alpha,22R,24-tetrol
SMILES: O[C@]12[C@@]([C@@]3([C@]([C@]4([C@@]([C@](CC4)([C@@H]([C@H](O)CC(O)(C(C)C)C)C)[H])(CC3)C)[H])(C[C@H]1OC(=O)C)[H])[H])(CC[C@H](O)C2)C
Compound: pentane-1,2,3,5-tetracarboxylic acid
SMILES: OC(=O)C(C(CC(O)=O)C(O)=O)CCC(O)=O
Compound: aloenin
SMILES: O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=C(C(=CC(O)=C2)C)C=3OC(=O)C=C(OC)C3)CO
Compound: glycocholic acid
SMILES: C[C@H](CCC(=O)NCC(O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
Compound: Epicatechin 3-O-(2-trans-cinnamoyl-beta-D-allopyranoside)
SMILES: O1[C@@H](O[C@@H]2[C@H](OC=3C(C2)=C(O)C=C(O)C3)C4=CC(O)=C(O)C=C4)C(OC(=O)/C=C/C5=CC=CC=C5)[C@@H](O)[C@H](O)C1CO
Compound: 3,5,7-Trimethyl-2E,4E,6E,8E-undecatetraene
SMILES: C(/C=C(/C=C/CC)\C)(=C\C(\C)=C\C)\C
Compound: alpha,alpha'-Trehalose 6-palmitate
SMILES: O([C@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)COC(=O)CCCCCCCCCCCCCCC)[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO
Compound: (3R)-1,4-thiomorpholine-3-carboxylic acid zwitterion
SMILES: S1CC[NH2+][C@H](C(=O)[O-])C1
Compound: (R)-5,6-Dihydrothymine
SMILES: O=C1NC(=O)NC[C@H]1C
Compound: gamma-L-Glutamyl-L-2-aminobutyrate
SMILES: O=C(N[C@@H](CC)C(O)=O)CC[C@H](N)C(O)=O
Compound: (S)-nicotine
SMILES: [H][C@]1(CCCN1C)C1=CC=CN=C1
Compound: alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-alpha-D-GalpNAc
SMILES: [H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@H]5[C@@H](O)[C@@H](CO)O[C@H](O)[C@@H]5NC(C)=O)O[C@@H]4CO)[C@@H]3O)O[C@@H]2CO)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO
Compound: syringylglycerol
SMILES: C=1(C=C(C=C(C1O)OC)C(OCCO)=O)OC
Compound: monogalactosylglycerol
SMILES: O1C([C@](O[H])([C@@](O[H])([C@@](O[H])([C@]1(C(O[H])([H])[H])[H])[H])[H])[H])(C(O[H])(C(O[H])([H])[H])C(O[H])([H])[H])[H]
Compound: all-trans-retro-retinol
SMILES: C\C(CCO)=C/C=C/C(/C)=C/C=C1/C(C)=CCCC1(C)C
Compound: salicylic acid-2-O-glucoside
SMILES: O1C(C(O[H])(C(O[H])(C(O[H])(C1(OC=2C(=C(C(=C(C2[H])[H])[H])[H])C(O[H])=O)[H])[H])[H])[H])(C(O[H])([H])[H])[H]
Compound: 2,5-dihydroxybenzoic acid-5-O-glucoside
SMILES: O1[C@@]([C@@](O[H])([C@](O[H])([C@@](O[H])([C@@]1(OC2=C(C(=C([O-])C(=C2[H])[H])C(O[H])=O)[H])[H])[H])[H])[H])(C(O[H])([H])[H])[H]
Compound: cis-3-O-feruloylquinic acid
SMILES: COC1=CC(\C=C/C(=O)OC2CC(O)(CC(O)C2O)C(O)=O)=CC=C1O
Compound: trans-4-p-coumaroylquinic acid
SMILES: O[C@@H]1C[C@@](O)(C[C@@H](O)[C@H]1OC(=O)\C=C\C1=CC=C(O)C=C1)C(O)=O
Compound: 4-O-feruloylquinic acid
SMILES: COC1=C(O)C=CC(\C=C\C(=O)O[C@H]2[C@H](O)C[C@@](O)(C[C@H]2O)C(O)=O)=C1
Compound: B-sitosterol
SMILES: O([C@@]1(C(C=2[C@@]([C@@]3([C@]([C@]4([C@@]([C@](C(C4([H])[H])([H])[H])([C@@](C(C([C@](C(C([H])([H])[H])(C([H])([H])[H])[H])(C(C([H])([H])[H])([H])[H])[H])([H])[H])([H])[H])(C([H])([H])[H])[H])[H])(C(C3([H])[H])([H])[H])C([H])([H])[H])[H])(C(C2[H])([H])[H])[H])[H])(C(C1([H])[H])([H])[H])C([H])([H])[H])([H])[H])[H])[H]
Compound: sphingosine-1-phosphocholine
SMILES: CCCCCCCCCCCCC\C=C\[C@@H](O)[C@@H](N)COP([O-])(=O)OCC[N+](C)(C)C
Compound: quercetin 3-O-(6''-malonyl)-B-D-glucoside
SMILES: C=1C(=CC(=C2C1OC(=C(C2=O)O[C@H]3C(C([C@@H](C(O3)COC(CC(O)=O)=O)O)O)O)C4=CC=C(C(=C4)O)O)O)O
Compound: (R)-lanthionine ketimine(2-)
SMILES: [O-]C(=O)[C@@H]1CSCC(=N1)C([O-])=O
Compound: (3R,5R)-1,4-thiomorpholine-3,5-dicarboxylate(1-)
SMILES: [O-]C(=O)[C@@H]1CSC[C@H]([NH2+]1)C([O-])=O
Compound: 4,4,24-trimethylcholesta-8,24(28)-dien-3beta-ol
SMILES: C1[C@@]2(C=3CC[C@]4(C(C3CC[C@]2(C([C@H](C1)O)(C)C)[H])CC[C@@]4([C@H](C)CCC(C(C)C)=C)[H])C)C
Compound: Delta(2)-thiazoline-2-carboxylate(1-)
SMILES: C1(=NCCS1)C(=O)[O-]
Compound: L-thiazolidine-2-carboxylic acid zwitterion
SMILES: [C@@H]1([NH2+]CCS1)C(=O)[O-]
Compound: GSK-5498A
SMILES: FC1=CC=CC(F)=C1C(=O)NC1=NN(CC2=C(F)C=CC=C2C(F)(F)F)C=C1
Compound: piCRAC-1
SMILES: FC1=CC=CC(F)=C1N=NC1=NN(CC2=C(F)C=CC=C2C(F)(F)F)C=C1
Compound: N-acetyl-D-glucoseamine
SMILES: O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@]1(O)NC(=O)C)CO
Compound: 2'-deoxyuridine 3'-monophosphate(2-)
SMILES: OC[C@H]1O[C@H](C[C@@H]1OP([O-])([O-])=O)N1C=CC(=O)NC1=O
Compound: trans-piCRAC-1
SMILES: FC1=CC=CC(F)=C1\N=N\C1=NN(CC2=C(F)C=CC=C2C(F)(F)F)C=C1
Compound: cis-piCRAC-1
SMILES: FC1=CC=CC(F)=C1\N=N/C1=NN(CC2=C(F)C=CC=C2C(F)(F)F)C=C1
Compound: N-feruloylglycine
SMILES: COc1cc(\C=C\C(=O)NCC(O)=O)ccc1O
Compound: (1S)-isoindoline-1-carboxylic acid
SMILES: OC(=O)[C@H]1NCC2=CC=CC=C12
Compound: 5-epi-Valiolol 7-phosphate
SMILES: P(OC[C@@]1(O)[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)C1)(O)(O)=O
Compound: Methyldiazonium ion
SMILES: [N+](#N)C
Compound: Clindamycin hydrochloride
SMILES: Cl[C@H]([C@@H](NC(=O)[C@H]1N(C[C@@H](C1)CCC)C)[C@]2(O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)[H])C.Cl
Compound: Penitrem F
SMILES: ClC1=C2C3=C4C=5[C@@](OC([C@@]6([C@@]3([C@](C6)(C(C2)=C)[H])[H])[H])(C)C)([C@]7([C@@]([C@@]8([C@](O)([C@@]9%10O[C@@]9([C@@H](O)[C@H](O[C@]%10(CC8)[H])C(C)=C)[H])CC7)C)(C5NC4=C1)C)[H])[H]
Compound: 2-Amino-5-epi-valiolone
SMILES: O[C@@]1([C@@H](O)[C@H](O)C(N)C(=O)C1)CO
Compound: CMP-8-amino-3,8-dideoxy-beta-D-manno-octulosonate
SMILES: P(O[C@@]1(O[C@@]([C@H](O)[C@H](O)C1)([C@H](O)CN)[H])C(O)=O)(OC[C@H]2O[C@@H](N3C=CC(=NC3=O)N)[C@H](O)[C@@H]2O)(O)=O
Compound: N-Hydroxy-IQ
SMILES: ONC=1N(C2=C(N1)C3=C(N=CC=C3)C=C2)C
Compound: cis-4,5-dihydroxycyclohexa-2,6-diene-1,2-dicarboxylic acid
SMILES: O[C@H]1C=C(C(O)=O)C(=C[C@H]1O)C(O)=O
Compound: AG 2034
SMILES: S1[C@@H](CCC=2SC(=CC2)C(=O)N[C@@H](CCC(O)=O)C(O)=O)CNC=3N=C(NC(=O)C13)N
Compound: 4'-O-Desmethylpapaveroxine
SMILES: O[C@H]([C@@]1(N(CCC=2C1=C(O)C=3OCOC3C2)C)[H])C4=C(C(OC)=C(OC)C=C4)C=O
Compound: (S)-Piperidine-2-carboxamide
SMILES: O=C(N)[C@H]1NCCCC1
Compound: Mycolactone F
SMILES: O1[C@@]([C@H](C/C(=C/[C@H]([C@H](O)C[C@H](O)C)C)/C)C)(CC=C(C[C@@H]([C@@H](OC(=O)/C=C/C(=C/C(=C/C(=C/C[C@H](O)C[C@H](O)C)/C)/C)/C)CCCC1=O)C)C)[H]
Compound: 2-Aminovalienone
SMILES: O[C@H]1[C@H](O)C(=CC(=O)C1N)CO
Compound: Tolytoxin
SMILES: O1[C@@]2([C@@H](OC)C[C@@H](OC)[C@@H]([C@](OC(=O)C=CC(=C[C@H](O)[C@H](OC)C[C@]3(O[C@](C[C@@H]2OC)(CC=C3)[H])[H])C)([C@H]([C@@H](O)[C@H](CCC(=O)[C@@H]([C@H](OC)[C@H](C)/C=C/N(C)C=O)C)C)C)[H])C)C1
Compound: Azatyrosine
SMILES: OC(=O)[C@@H](N)CC1=NC=C(O)C=C1
Compound: 20,21-Diprenylterpendole C
SMILES: O1C23[C@@]4(O)[C@@]([C@@]5([C@@](CC4)(CC6=C5NC7=C6C(=C(C=C7)CC=C(C)C)CC=C(C)C)[H])C)(CCC3O[C@]8(C(OC(OC8(C)C)C=C(C)C)C12)[H])C
Compound: Gomisin D
SMILES: O1C2C(O)(C(CC=3C(C=4C2=CC(OC)=C(OC)C4OC)=C(OCC(C(O)(C1=O)C)C)C=5OCOC5C3)C)C
Compound: 4-Keto-2-undecylpyrroline
SMILES: O=C1C=C(NC1)CCCCCCCCCCC
Compound: 4-methoxy-1-methyl-2-oxo-1,2-dihydropyridine-3-carboxylic acid
SMILES: COc1ccn(C)c(=O)c1C(O)=O
Compound: Carbapenem biosynthesis intermediate 6
SMILES: O=C1N2C(C1C)CC=C2C(O)=O
Compound: (2R,3R)-3-Methylglutamyl-5-semialdehyde-N6-lysine
SMILES: O=C(NCCCC[C@H](N)C(O)=O)[C@H](N)[C@@H](CC=O)C
Compound: UDPMurNAc(oyl-L-Ala-gamma-D-Glu-L-Lys-D-Ala-D-Ser)
SMILES: P(O[C@H]1O[C@@H]([C@@H](O)[C@H](O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)N[C@@H](CCCCN)C(=O)N[C@H](C)C(=O)N[C@H](CO)C(O)=O)C(O)=O)[C@H]1NC(=O)C)CO)(OP(OC[C@H]2O[C@@H](N3C(=O)NC(=O)C=C3)[C@H](O)[C@@H]2O)(O)=O)(O)=O
Compound: Tetrabromophenol blue
SMILES: BrC=1C=2C(OS(=O)(=O)C2C(Br)=C(Br)C1Br)(C3=CC(Br)=C(O)C(Br)=C3)C4=CC(Br)=C(O)C(Br)=C4
Compound: OA-6129 C
SMILES: S(C=1C[C@]2(N(C(=O)[C@]2([C@@H](OS(O)(=O)=O)C)[H])C1C(O)=O)[H])CCNC(=O)CCNC(=O)[C@H](O)C(CO)(C)C
Compound: Narcotoline hemiacetal
SMILES: O1[C@]([C@@]2(N(CCC=3C2=C(O)C=4OCOC4C3)C)[H])(C5=C(C1O)C(OC)=C(OC)C=C5)[H]
Compound: Carbapenem biosynthesis intermediate 3
SMILES: S(C1C(N2C(C1)C(C2=O)=C)C(O)=O)CCN
Compound: 5-[[(4,7-Dihydroxy-2-oxo-2H-1-benzopyran-3-yl)amino]carbonyl]-4-methyl-1H-pyrrole-3-carboxylate
SMILES: O1C2=C(C(O)=C(NC(=O)C=3NC=C(C3C)C(O)=O)C1=O)C=CC(O)=C2
Compound: Aldotetraouronic acid
SMILES: O([C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O[C@H]2O[C@@H]([C@@H](OC)[C@H](O)[C@H]2O)C(O)=O)[C@H]3[C@H](O)[C@@H](O)[C@@H](OC3)O[C@H]4[C@H](O)[C@@H](O)C(OC4)O
Compound: UDP-N-acetylmuramoyl-L-alanyl-D-glutamyl-LL-2,6-diaminopimeloyl-D-alanyl-D-lactate
SMILES: P(O[C@H]1O[C@@H]([C@@H](O)[C@H](O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)N[C@@H](CCC[C@H](N)C(O)=O)C(=O)N[C@H](C)C(O[C@H](C)C(O)=O)=O)C(O)=O)[C@H]1NC(=O)C)CO)(OP(OC[C@H]2O[C@@H](N3C(=O)NC(=O)C=C3)[C@H](O)[C@@H]2O)(O)=O)(O)=O
Compound: dihydrolipoamide
SMILES: NC(=O)CCCCC(S)CCS
Compound: L-Alanyl-gamma-D-glutamyl-L-lysine
SMILES: O=C(N[C@@H](CCCCN)C(O)=O)CC[C@@H](NC(=O)[C@@H](N)C)C(O)=O
Compound: Holyrine A
SMILES: O1[C@@H](N2C=3C(C=4C2=CC=CC4)=C5C(=C6C3NC=7C6=CC=CC7)CNC5=O)C[C@@H](N)[C@@H](O)[C@@H]1C
Compound: (1R,5aS,6R)-4a-Hydroxy-1,4,4a,5,5a,6,9,10a-octahydrophenazine-1,6-dicarboxylate
SMILES: OC12N[C@@]3(C(=NC1[C@@H](C=CC2)C(O)=O)CC=C[C@H]3C(O)=O)[H]
Compound: Lividamine
SMILES: O([C@@H]1[C@@H](N)C[C@@H](N)[C@H](O)[C@H]1O)[C@H]2O[C@@H]([C@@H](O)C[C@H]2N)CO
Compound: 4'-Oxonebramine
SMILES: O([C@@H]1[C@@H](N)C[C@@H](N)[C@H](O)[C@H]1O)[C@H]2O[C@@H](C(=O)C[C@H]2N)CN
Compound: Hemibrevetoxin B
SMILES: O1[C@]2([C@@](O[C@]3([C@@](O[C@@H]([C@@](O)(CC3)C)CC/C=C\C=C)(CC2)[H])[H])(C[C@]4(O[C@@H](C[C@H](O)[C@]14[H])CC(C=O)=C)[H])[H])C
Compound: (S)-Norlaudanine
SMILES: O(C=1C=C2[C@@H](NCCC2=CC1OC)CC3=CC(O)=C(OC)C=C3)C
Compound: Atractyloside G
SMILES: O(C([C@]1(C[C@@]2([C@@](CC1)(C[C@@H](O)[C@H](O)C2=C)C)[H])[H])(C)C)[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO
Compound: Penitrem A
SMILES: ClC1=C2C=3[C@]4(O)[C@@](C(O[C@]5([C@]6([C@@]([C@@]7([C@](O)([C@@]89O[C@@]8([C@@H](O)[C@H](O[C@]9(CC7)[H])C(C)=C)[H])CC6)C)(C=%10NC(C3C5%10)=C1)C)[H])[H])(C)C)(C[C@@]4(C(C2)=C)[H])[H]
Compound: Pumiliotoxin A
SMILES: O[C@@]1(C2N(CCC2)C\C(\C1)=C/C(C/C=C(/[C@@H](O)CC)\C)C)C
Compound: casbene
SMILES: C\C1=C/CC\C(C)=C\C2C(CC\C(C)=C\CC1)C2(C)C
Compound: 2,4-Diacetamido-2,4,6-trideoxy-D-mannopyranose
SMILES: O1[C@@H]([C@@H](NC(=O)C)[C@H](O)[C@H](NC(=O)C)C1O)C
Compound: 8-Ethyl-12-methylbacteriochlorophyllide d
SMILES: [Mg+2].O=C1CC2=C3N=C([C@H]([C@@H]3CCC(O)=O)C)C=C4[N-]C(C(=C4C)C(O)C)=CC5=NC(=CC=6[N-]C2=C1C6C)C(=C5C)CC
Compound: Cytarabine ocfosphate
SMILES: P(OC[C@H]1O[C@@H](N2C=CC(=NC2=O)N)[C@@H](O)[C@@H]1O)(OCCCCCCCCCCCCCCCCCC)([O-])=O.[Na+]
Compound: Atractyloside D
SMILES: O([C@@H]1C[C@]2([C@@](C[C@@](CC2)(C(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO)(C)C)[H])(C(C1)=C)[H])C)[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)CO
Compound: 6-O-Methyldeacetylisoipecoside
SMILES: O([C@@H]1OC=C([C@H]([C@H]1C=C)C[C@@H]2NCCC=3C2=CC(O)=C(OC)C3)C(OC)=O)[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)CO
Compound: Batrachotoxinin A
SMILES: O1C23C4(C(CC1(O)CC4)CC=C2C56OCCN(CC5(CC3O)C(=CC6)C(O)C)C)C
Compound: Rhodojaponin I
SMILES: O1[C@H]2[C@@]3([C@@](O)(C([C@@H]12)(C)C)[C@@H](OC(=O)C)C[C@]45[C@]([C@]3(O)C)(CC[C@]([C@H]4OC(=O)C)([C@](O)(C5)C)[H])[H])[H]
Compound: Terpendole B
SMILES: O1[C@]23[C@]4([C@@]([C@@]5([C@@](CC4)(CC6=C5NC=7C6=CC=CC7)[H])C)(CC[C@@]3(O[C@@](C[C@@]12[H])(C(O)(C)C)[H])[H])C)[H]
Compound: DSLET
SMILES: O=C(N[C@@H]([C@H](O)C)C(O)=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](NC(=O)[C@@H](N)CC1=CC=C(O)C=C1)CO)CC2=CC=CC=C2)CC(C)C
Compound: Octadec-9-ene-1,18-dioic-acid
SMILES: OC(=O)CCCCCCC/C=C\CCCCCCCC(O)=O
Compound: isocyanuric acid
SMILES: O=c1[nH]c(=O)[nH]c(=O)[nH]1
Compound: salicylic acyl beta-D-glucuronide (1-)
SMILES: [C@@H]1(OC(=O)C=2C(=CC=CC2)O)O[C@H](C([O-])=O)[C@H]([C@@H]([C@H]1O)O)O
Compound: presqualene alcohol
SMILES: CC(C)=CCC\C(C)=C\CC\C(C)=C\[C@H]1[C@H](CO)[C@@]1(C)CC\C=C(/C)CCC=C(C)C
Compound: cis,trans-1,3,5-triphenylcyclohexane
SMILES: C1[C@@H](C[C@@H](C[C@H]1C1=CC=CC=C1)C1=CC=CC=C1)C1=CC=CC=C1
Compound: cis,cis-1,3,5-triphenylcyclohexane
SMILES: C1[C@@H](C[C@@H](C[C@@H]1C1=CC=CC=C1)C1=CC=CC=C1)C1=CC=CC=C1
Compound: 1-Hydroxybenzotriazole
SMILES: ON1N=NC=2C1=CC=CC2
Compound: 7-Oxo-11-Dodecenoic acid
SMILES: O=C(CCCCCC(O)=O)CCCC=C
Compound: beta-D-GlcpA-(1->2)-alpha-D-Manp6Ac-(1->3)-[beta-D-Xylp-(1->2)]-alpha-D-Manp-(1->3)-[beta-D-Xylp-(1->2)]-alpha-D-Manp6Ac-(1->3)-alpha-D-Manp
SMILES: CC(=O)OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@H](O[C@H]3[C@H](O)[C@@H](COC(C)=O)O[C@H](O[C@@H]4[C@H](O)[C@@H](O)O[C@H](CO)[C@H]4O)[C@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)[C@@H](O)[C@@H]1O
Compound: N-acetylserotonin
SMILES: C1=CC(=CC=2C(=CNC12)CCNC(C)=O)O
Compound: piroheptine(1+)
SMILES: CC[NH+]1CCC(C1C)=C1C2=CC=CC=C2CCC2=CC=CC=C12
Compound: N-(8'-hydroxygeranyl)-L-glutamate(1-)
SMILES: O=C([O-])[C@@H]([NH2+]C/C=C(/CC/C=C(/CO)\C)\C)CCC(=O)[O-]
Compound: N-(8'-oxogeranyl)-L-glutamate(1-)
SMILES: O=C([O-])[C@@H]([NH2+]C/C=C(/CC/C=C(/C=O)\C)\C)CCC(=O)[O-]
Compound: beta-D-Xylp-(1->2)-alpha-D-Manp-(1->3)-[beta-D-Xylp-(1->2)]-alpha-D-Manp6Ac-(1->3)-[beta-D-GlcpA-(1->2)]-alpha-D-Manp6Ac-(1->3)-[beta-D-Xylp-(1->2)]-alpha-D-Manp-(1->3)-[beta-D-Xylp-(1->2)]-alpha-D-Manp6Ac
SMILES: CC(=O)OC[C@H]1O[C@H](O)[C@@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](COC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](COC(C)=O)[C@@H](O)[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)[C@@H]4O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@@H]3O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)[C@@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O
Compound: dainate A(1-)
SMILES: CC(C)=CC\C=C(\C)[C@H]1C[NH2+][C@@H]([C@H]1CC([O-])=O)C([O-])=O
Compound: KP1339
SMILES: [Na+].Cl[Ru-3](Cl)(Cl)(Cl)([N+]1=CC2=C(N1)C=CC=C2)[N+]1=CC2=C(N1)C=CC=C2
Compound: 1-salicylate O-glucuronide(1-)
SMILES: O[C@@H]1[C@@H](O)[C@H](Oc2ccccc2C(O)=O)O[C@@H]([C@H]1O)C([O-])=O
Compound: L-779976
SMILES: C[C@H]([C@@H](NC(=O)N1CCC(CC1)N1C(=O)NC2=CC=CC=C12)C(=O)NC[C@@H]1CCC[C@H](CN)C1)C1=CNC2=C1C=CC=C2
Compound: SM(d18:2/20:1)
SMILES: P(OCC[N+](C)(C)C)(OC[C@H](NC(=O)CCCCCCCCC/C=C\CCCCCCCC)[C@H](O)/C=C/CCCCCCCC/C=C\CCC)([O-])=O
Compound: chloramphenicol
SMILES: C1=C([C@H]([C@H](NC(C(Cl)Cl)=O)CO)O)C=CC(=C1)[N+]([O-])=O
Compound: PS(14:0/17:0)
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCC)(OC[C@H](N)C(O)=O)(O)=O
Compound: 16,16-dimethyl-6-keto Prostaglandin E1
SMILES: O[C@H]1[C@@H]([C@H](C(=O)C1)CC(=O)CCCCC(O)=O)/C=C/[C@@H](O)C(CCCC)(C)C
Compound: PI(17:2(9Z,12Z)/20:5(5Z,8Z,11Z,14Z,17Z))
SMILES: P(OC1C(O)C(O)C(O)[C@@H](O)C1O)(OC[C@H](OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)COC(=O)CCCCCCC/C=C\C/C=C\CCCC)(O)=O
Compound: PI(P-18:0/17:2(9Z,12Z))
SMILES: P(OC1C(O)C(O)C(O)[C@@H](O)C1O)(OC[C@H](OC(=O)CCCCCCC/C=C\C/C=C\CCCC)CO/C=C\CCCCCCCCCCCCCCCC)(O)=O
Compound: PI(19:0/18:0)
SMILES: P(OC1C(O)C(O)C(O)[C@@H](O)C1O)(OC[C@H](OC(=O)CCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCC)(O)=O
Compound: PI(12:0/18:3(6Z,9Z,12Z))
SMILES: P(OC1C(O)C(O)C(O)[C@@H](O)C1O)(OC[C@H](OC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC)COC(=O)CCCCCCCCCCC)(O)=O
Compound: PI(15:0/20:5(5Z,8Z,11Z,14Z,17Z))
SMILES: P(OC1C(O)C(O)C(O)[C@@H](O)C1O)(OC[C@H](OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)COC(=O)CCCCCCCCCCCCCC)(O)=O
Compound: PG(18:0/14:0)
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCC)(OC[C@@H](O)CO)(O)=O
Compound: PI(14:0/22:1(11Z))
SMILES: P(OC1C(O)C(O)C(O)[C@@H](O)C1O)(OC[C@H](OC(=O)CCCCCCCCC/C=C\CCCCCCCCCC)COC(=O)CCCCCCCCCCCCC)(O)=O
Compound: 17-phenyl trinor-13,14-dihydro Prostaglandin A2
SMILES: O[C@H](CC[C@@H]1[C@@H](C/C=C\CCCC(O)=O)C(=O)C=C1)CCC2=CC=CC=C2
Compound: 16-hydroxytabersonine
SMILES: [H][C@@]12N3CC[C@]11C(Nc4cc(O)ccc14)=C(C[C@]2(CC)C=CC3)C(=O)OC
Compound: PG(17:1(9Z)/18:2(9Z,12Z))
SMILES: P(OC[C@H](OC(=O)CCCCCCC/C=C\C/C=C\CCCCC)COC(=O)CCCCCCC/C=C\CCCCCCC)(OC[C@@H](O)CO)(O)=O
Compound: PI(12:0/21:0)
SMILES: P(OC1C(O)C(O)C(O)[C@@H](O)C1O)(OC[C@H](OC(=O)CCCCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCC)(O)=O
Compound: PG(16:0/13:0)
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC)(OC[C@@H](O)CO)(O)=O
Compound: 3-hydroxy-pentadecanoic acid
SMILES: OC(CCCCCCCCCCCC)CC(O)=O
Compound: PG(20:0/21:0)
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCC)(OC[C@@H](O)CO)(O)=O
Compound: PE(20:0/22:1(13Z))
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCC)(OCCN)(O)=O
Compound: PG(18:0/22:1(11Z))
SMILES: P(OC[C@H](OC(=O)CCCCCCCCC/C=C\CCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCC)(OC[C@@H](O)CO)(O)=O
Compound: PC(10:0/19:0)
SMILES: P(OCC[N+](C)(C)C)(OC[C@H](OC(=O)CCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCC)([O-])=O
Compound: PG(15:0/22:0)
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCC)(OC[C@@H](O)CO)(O)=O
Compound: PA(20:3(8Z,11Z,14Z)/21:0)
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCCCCCCCCCCC)COC(=O)CCCCCC/C=C\C/C=C\C/C=C\CCCCC)(O)(O)=O
Compound: undecan-2-one
SMILES: CCCCCCCCCC(C)=O
Compound: PE(20:0/22:5(7Z,10Z,13Z,16Z,19Z))
SMILES: P(OC[C@H](OC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)COC(=O)CCCCCCCCCCCCCCCCCCC)(OCCN)(O)=O
Compound: PA(17:0/22:0)
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCC)(O)(O)=O
Compound: PE(12:0/14:0)
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCCCC)COC(=O)CCCCCCCCCCC)(OCCN)(O)=O
Compound: methylheptenone
SMILES: O=C(CC)C=CCCC
Compound: PC(9:0/0:0)
SMILES: P(OCC[N+](C)(C)C)(OC[C@H](O)COC(=O)CCCCCCCC)([O-])=O
Compound: GlcCer(d14:1/24:1)
SMILES: O1[C@@H]([C@@H](O)C(O)C(O)[C@@H]1OC[C@H](NC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC)[C@H](O)/C=C/CCCCCCCCC)CO
Compound: PC(18:0/20:5(9Z,11Z,13Z,15Z,17Z))
SMILES: P(OCC[N+](C)(C)C)(OC[C@H](OC(=O)CCCCCCC/C=C\C=C/C=C\C=C/C=C\CC)COC(=O)CCCCCCCCCCCCCCCCC)([O-])=O
Compound: GlcCer(d14:1/24:0)
SMILES: O1[C@@H]([C@@H](O)C(O)C(O)[C@@H]1OC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCCCCCC)[C@H](O)/C=C/CCCCCCCCC)CO
Compound: PC(18:0/18:1(13Z))
SMILES: P(OCC[N+](C)(C)C)(OC[C@H](OC(=O)CCCCCCCCCCC/C=C\CCCC)COC(=O)CCCCCCCCCCCCCCCCC)([O-])=O
Compound: PC(16:0/18:1(11E))
SMILES: P(OCC[N+](C)(C)C)(OC[C@H](OC(=O)CCCCCCCCC/C=C/CCCCCC)COC(=O)CCCCCCCCCCCCCCC)([O-])=O
Compound: Docosahexaenoyl Serotonin
SMILES: OC1=CC=2C(CCNC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=CNC2C=C1
Compound: PC(16:0/15:1(14))
SMILES: P(OCC[N+](C)(C)C)(OC[C@H](OC(=O)CCCCCCCCCCCCC=C)COC(=O)CCCCCCCCCCCCCCC)([O-])=O
Compound: Cholic Acid Methyl Ester
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(OC)=O)C)[H])[H])C
Compound: PC(13:0/21:0)
SMILES: P(OCC[N+](C)(C)C)(OC[C@H](OC(=O)CCCCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCC)([O-])=O
Compound: PC(12:0/20:0)
SMILES: P(OCC[N+](C)(C)C)(OC[C@H](OC(=O)CCCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCC)([O-])=O
Compound: PA(20:2(11Z,14Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))
SMILES: P(OC[C@H](OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)COC(=O)CCCCCCCCC/C=C\C/C=C\CCCCC)(O)(O)=O
Compound: O-Arachidonoyl Glycidol
SMILES: O1C(C1)COC(=O)CCCC=CCC=CCC=CCC=CCCCCC
Compound: Norchenodeoxycholic acid
SMILES: O[C@H]1[C@]2([C@]3([C@@]([C@](CC3)([C@@H](CC(O)=O)C)[H])(CC[C@@]2([C@@]4([C@](C1)(C[C@H](O)CC4)[H])C)[H])C)[H])[H]
Compound: 3-amino-2-naphthoic acid
SMILES: OC(=O)C1=CC=2C(C=C1N)=CC=CC2
Compound: 5,9-hexacosadienoic acid
SMILES: OC(=O)CCC\C=C\CC\C=C\CCCCCCCCCCCCCCCC
Compound: D-apiitol
SMILES: OC[C@H](O)C(O)(CO)CO
Compound: 3-Iodopropanoic acid
SMILES: ICCC(O)=O
Compound: palmitate phytyl ester
SMILES: CCCCCCCCCCCCCCCC(=O)OC\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C
Compound: (2R,5R)-hexanediol
SMILES: C[C@@H](O)CC[C@@H](C)O
Compound: dainic acid A
SMILES: CC(C)=CC\C=C(\C)[C@H]1CN[C@@H]([C@H]1CC(O)=O)C(O)=O
Compound: myristate phytyl ester
SMILES: CCCCCCCCCCCCCC(=O)OC\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C
Compound: laurate phytyl ester
SMILES: CCCCCCCCCCCC(=O)OC\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C
Compound: caprate phytyl ester
SMILES: CCCCCCCCCC(=O)OC\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C
Compound: all-cis-hexadeca-7,10,13-trienoate phytyl ester
SMILES: CC\C=C/C\C=C/C\C=C/CCCCCC(=O)OC\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C
Compound: 26-hydroxycholesterol
SMILES: [H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)CO
Compound: 4-Amino-2-chloropyridine
SMILES: ClC1=NC=CC(N)=C1
Compound: (S)-3-Amino-5-methylhexanoic acid
SMILES: OC(=O)C[C@@H](N)CC(C)C
Compound: N-Acetylindole
SMILES: O=C(N1C=2C(C=C1)=CC=CC2)C
Compound: N-Acetyl-DL-aspartic acid
SMILES: OC(=O)C(NC(=O)C)CC(O)=O
Compound: 5-methoxyindole-3-carbaldehyde
SMILES: O(C1=CC2=C(NC=C2C=O)C=C1)C
Compound: D-(+)-Galactosamine
SMILES: Cl.OC(C(O)C(N)C=O)C(O)CO
Compound: DDAO
SMILES: ClC1=C2C(C=3C(=NC2=CC(Cl)=C1O)C=CC(=O)C3)(C)C
Compound: Benzoylcholine
SMILES: O(CC[N+](C)(C)C)C(=O)C1=CC=CC=C1
Compound: 4-Formyl-antipyrine
SMILES: O=C1N(N(C(=C1C=O)C)C)C2=CC=CC=C2
Compound: 1-Isothiocyanato-6-(methylsulfonyl)-hexane
SMILES: S(=O)(=O)(CCCCCCN=C=S)C
Compound: aspulvinone E
SMILES: Oc1ccc(cc1)\C=C1OC(=O)C(=C/1O)c1ccc(O)cc1
Compound: Cinnamoylcholine
SMILES: O(CC[N+](C)(C)C)C(=O)/C=C/C1=CC=CC=C1
Compound: 5,6-Dimethoxynaphtol[2,3-b]furan-4,9-dione
SMILES: O1C2=C(C(=O)C3=C(C2=O)C=CC(OC)=C3OC)C=C1
Compound: 3-Hydroxy-beta-lapachone
SMILES: O1C(C(O)CC2=C1C=3C(C(=O)C2=O)=CC=CC3)(C)C
Compound: Indole-3-acetyl-L-valine
SMILES: OC(=O)[C@@H](NC(=O)CC=1C=2C(NC1)=CC=CC2)C(C)C
Compound: Claussequinone
SMILES: O1CC(CC2=C1C=C(O)C=C2)C=3C(=O)C=C(OC)C(=O)C3
Compound: Methyl-3-[(2-nitrobenzoyl)amino]benzoate
SMILES: O=C(NC=1C=C(C=CC1)C(OC)=O)C=2C([N+]([O-])=O)=CC=CC2
Compound: Prothioconazole-desthio
SMILES: ClC1(CC1)C(O)(CC=2C(Cl)=CC=CC2)CN3N=CN=C3
Compound: velutin
SMILES: COC1=CC(O)=C2C(=O)C=C(OC2=C1)C1=CC(OC)=C(O)C=C1
Compound: Indole-3-acetyl-L-phenylalanine
SMILES: O=C(N[C@@H](CC1=CC=CC=C1)C(O)=O)CC=2C=3C(NC2)=CC=CC3
Compound: Hydroxybutorphanol
SMILES: O[C@@]12[C@]3(CCN([C@@]1(CC4=C3C=C(O)C=C4)[H])CC5CC(O)C5)CCCC2
Compound: N(2)-succinyl-L-arginine
SMILES: NC(=N)NCCC[C@H](NC(=O)CCC(O)=O)C(O)=O
Compound: Dihydrozeatin-9-beta-D-glucoside
SMILES: O1[C@@H](N2C3=NC=NC(NCCC(CO)C)=C3N=C2)[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
Compound: Adenosine_Diphosphate
SMILES: P(OCC1OC(N2C3=NC=NC(N)=C3N=C2)C(O)C1O)(OP(O)(O)=O)(O)=O
Compound: Boldenone_Undecylenate
SMILES: O([C@@H]1C2([C@](C3[C@](CC2)(C4(C(CC3)=CC(=O)C=C4)C)[H])(CC1)[H])C)C(=O)CCCCCCCCC=C
Compound: 3-Man2GlcNAc
SMILES: O([C@H]1[C@H](O)[C@@H](NC(=O)C)[C@H](O[C@@H]1CO)O)[C@H]2O[C@H]([C@H](O)[C@@H](O[C@@H]3O[C@H]([C@H](O)[C@@H](O)[C@@H]3O)CO)[C@H]2O)CO
Compound: 3,4-Dehydroxy-3'-deoxycapsanthin
SMILES: O=C([C@]1(C(CCC1)(C)C)C)\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(\C=C\C=C(\C=C\C=2C(CC=CC2C)(C)C)/C)/C
Compound: 6-Man4GlcNAc-II
SMILES: O([C@H]1[C@@H](O)[C@@H](O[C@H]([C@@H]1O)CO)OC[C@@H]2O[C@H](O[C@H]3[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]3CO)O)[C@H](O)[C@H](O)[C@H]2O)[C@@H]4O[C@H]([C@H](O)[C@@H](O)[C@H]4O[C@@H]5O[C@H]([C@H](O)[C@@H](O)[C@H]5O)CO)CO
Compound: Cyanidin 3-O-[2''-O-(xylosyl)-6''-O-(p-O-(glucosyl)-p-coumaroyl) glucoside] 5-O-glucoside
SMILES: O([C@H]1C(O)[C@H](O)C(O[C@H]1OC=2C=C3C(O[C@@H]4OC([C@@H](O)C(O)[C@@H]4O)CO)=CC(O)=CC3=[O+]C2C5=CC(O)=C(O)C=C5)COC(=O)/C=C/C6=CC=C(O[C@@H]7OC([C@@H](O)C(O)[C@@H]7O)CO)C=C6)[C@@H]8OC[C@@H](O)[C@@H](O)C8O
Compound: D-(-)-Gulono-gamma-lactone
SMILES: O1[C@]([C@@H](O)[C@@H](O)C1=O)([C@H](O)CO)[H]
Compound: N,N-Diethyl-4-hydroxybenzamide
SMILES: O=C(N(CC)CC)C1=CC=C(O)C=C1
Compound: L-beta-Homotyrosine
SMILES: OC(=O)C[C@@H](N)CC1=CC=C(O)C=C1
Compound: Renilla luciferyl sulfate
SMILES: Oc1ccc(cc1)-c1cn2c(OS(O)(=O)=O)c(Cc3ccccc3)nc2c(Cc2ccccc2)n1
Compound: 33FTA
SMILES: FC(F)(CCC(O)=O)C(F)(F)C(F)(F)F
Compound: 62FTA
SMILES: FC(F)(C(F)(F)C(F)(F)CC(O)=O)C(F)(F)C(F)(F)C(F)(F)F
Compound: 53FTA
SMILES: FC(F)(C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)CCC(O)=O
Compound: (2E)-3,4,4,5,5,6,6,7,7,8,8,8-Dodecafluoro-2-octenoic acid
SMILES: FC(F)(C(F)(F)C(F)(F)\C(\F)=C/C(O)=O)C(F)(F)C(F)(F)F
Compound: 3-Hydroxypropyl-Glucosinolate
SMILES: S(C1OC(C(O)C(O)C1O)CO)\C(=N\OS(O)(=O)=O)\CCCO
Compound: Hispidulin acetate
SMILES: O1C=2C(=C(OC(=O)C)C(OC)=C(OC(=O)C)C2)C(=O)C=C1C3=CC=C(OC(=O)C)C=C3
Compound: Phosphatidylethanolamine lyso alkenyl 16
SMILES: P(OCC(O\C=C\CCCCCCCCCCCCCC)CO)(OCCN)(O)=O
Compound: 73FTA
SMILES: FC(F)(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)CCC(O)=O
Compound: beta-D-Glucopyranose,1-thio-,1-(5-(methylsulfinyl)-N-(sulfooxy)-4-pentenimidate
SMILES: S[C@@]1(O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)CO)C(C/C=C/S(=O)C)C(=O)NOS(O)(=O)=O
Compound: Scoparin
SMILES: O1[C@]([C@H](O)[C@@H](O)[C@H](O)[C@H]1CO)(C=2C=3OC(=CC(=O)C3C(O)=CC2O)C4=CC(OC)=C(O)C=C4)[H]
Compound: Phosphatidylethanolamine lyso alkenyl 18
SMILES: P(OCC(O\C=C\CCCCCCCCCCCCCCCC)CO)(OCCN)(O)=O
Compound: Malvidin-3-O-beta-D-galactoside
SMILES: O1[C@@H]([C@H](O)[C@H](O)[C@@H](O)[C@@H]1OC=2C(=[O+]C=3C(C2)=C(O)C=C(O)C3)C4=CC(OC)=C(O)C(OC)=C4)CO
Compound: Quercetin 3-(6-O-acetyl-beta-glucoside)
SMILES: O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(O)=C(O)C=C4)COC(=O)C
Compound: Syringetin-3-O-galactoside
SMILES: O1[C@@H]([C@H](O)[C@H](O)[C@@H](O)C1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(OC)=C(O)C(OC)=C4)CO
Compound: Cochlioquinone A
SMILES: O1[C@]2([C@@]([C@@]3([C@](OC4=C([C@H]3O)C(=O)C=C(C4=O)[C@@H]([C@H](OC(=O)C)[C@H](CC)C)C)(CC2)C)[H])(CC[C@@]1(C(O)(C)C)[H])C)[H]
Compound: Peonidin-3,5-O-di-beta-glucopyranoside
SMILES: O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC=2C=C3C(O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)CO)=CC(O)=CC3=[O+]C2C5=CC(OC)=C(O)C=C5)CO
Compound: Kaempferol-3-Rhamnoside-4''-Rhamnoside-7-Rhamnoside
SMILES: O(C1C(O)C(O)C(OC1C)OC2=C(OC=3C(C2=O)=C(O)C=C(OC4OC(C(O)C(O)C4O)C)C3)C5=CC=C(O)C=C5)C6OC(C(O)C(O)C6O)C
Compound: 1,2-dihexanoylglycerol
SMILES: O(C(=O)CCCCC)C(CO)COC(=O)CCCCC
Compound: 1,2-dicaproyl-3-myristoylglycerol
SMILES: O(C(=O)CCCCC)C(COC(=O)CCCCCCCCCCCCC)COC(=O)CCCCC
Compound: 1,2-dicaproyl-3-palmitoylglycerol
SMILES: O(C(=O)CCCCC)C(COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCC
Compound: 1,6-dihydroxycyclohexa-2,4-dienecarboxylate
SMILES: OC1C=CC=CC1(O)C([O-])=O
Compound: 1,2-dicaproyl-3-stearoylglycerol
SMILES: O(C(=O)CCCCC)C(COC(=O)CCCCCCCCCCCCCCCCC)COC(=O)CCCCC
Compound: (R,R,S)-alpha-tocopherol
SMILES: CC(C)CCC[C@H](C)CCC[C@@H](C)CCC[C@]1(C)CCC2=C(C)C(O)=C(C)C(C)=C2O1
Compound: 1,2-dicaproyl-3-(7Z,10Z,13Z-hexadecatrienoyl)-glycerol
SMILES: O(C(CCCCC/C=C\C/C=C\C/C=C\CC)=O)CC(COC(=O)CCCCC)OC(=O)CCCCC
Compound: (R,S,R)-alpha-tocopherol
SMILES: CC(C)CCC[C@@H](C)CCC[C@H](C)CCC[C@]1(C)CCC2=C(C)C(O)=C(C)C(C)=C2O1
Compound: (R,S,S)-alpha-tocopherol
SMILES: CC(C)CCC[C@H](C)CCC[C@H](C)CCC[C@]1(C)CCC2=C(C)C(O)=C(C)C(C)=C2O1
Compound: (S,R,R)-alpha-tocopherol
SMILES: CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@]1(C)CCC2=C(C)C(O)=C(C)C(C)=C2O1
Compound: 1,2-dicaproyl-3-oleoylglycerol
SMILES: O(C(CCCCCCC/C=C\CCCCCCCC)=O)CC(COC(=O)CCCCC)OC(=O)CCCCC
Compound: 1,2-caproyl-3-alpha-linolenoylglycerol
SMILES: O(C(CCCCCCC/C=C\C/C=C\C/C=C\CC)=O)CC(COC(=O)CCCCC)OC(=O)CCCCC
Compound: (S,S,R)-alpha-tocopherol
SMILES: CC(C)CCC[C@@H](C)CCC[C@H](C)CCC[C@@]1(C)CCC2=C(C)C(O)=C(C)C(C)=C2O1
Compound: 5'-adenylyl sulfate
SMILES: Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OS(O)(=O)=O)[C@@H](O)[C@H]1O
Compound: (S,R,S)-alpha-tocopherol
SMILES: CC(C)CCC[C@H](C)CCC[C@@H](C)CCC[C@@]1(C)CCC2=C(C)C(O)=C(C)C(C)=C2O1
Compound: (7Z,10Z,13Z)-hexadecatrienoyl-CoA(4-)
SMILES: [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)CCCCC/C=C\C/C=C\C/C=C\CC)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O
Compound: [3-[1-Formyl-2-(2-furanyl)ethenyl]]-2-(2-furanyl)-5-(2-furanylmethylene)-4,5-dihydro-a-methyl-4-oxo-1H-pyrrole-1-acetic acid, 9CI
SMILES: O1C(C=2N(C(C)C(O)=O)/C(/C(=O)C2/C(=C\C=3OC=CC3)/C=O)=C/C=4OC=CC4)=CC=C1
Compound: Tryptophyl-Proline
SMILES: O=C(N1C(CCC1)C(O)=O)C(N)CC=2C=3C(NC2)=CC=CC3
Compound: PHENYL-gamma-Aminobutyric Acid
SMILES: OC(=O)C(CCN)C1=CC=CC=C1
Compound: 1-(2-methoxy-5Z-hexadecenyl)-sn-glycero-3-phosphoethanolamine
SMILES: P(OC[C@H](O)COCC(OC)CC/C=C\CCCCCCCCCC)(OCCN)(O)=O
Compound: Acetal R
SMILES: O(C(OCCC)C)CCC1=CC=CC=C1
Compound: PC(O-16:1(11Z)/0:0)
SMILES: P(OCC[N+](C)(C)C)(OC[C@H](O)COCCCCCCCCCC/C=C\CCCC)([O-])=O
Compound: Convolvulinolic acid
SMILES: O[C@H](CCCCCCCCCC(O)=O)CCC
Compound: LysoPE(22:0/0:0)
SMILES: P(OC[C@H](O)COC(=O)CCCCCCCCCCCCCCCCCCCCC)(OCCN)(O)=O
Compound: (R)-mevalonic acid
SMILES: C[C@@](O)(CCO)CC(O)=O
Compound: Lucidenolactone
SMILES: O1C(C2C3(C(C4=C(C5(C(CC4O)C(C(=O)CC5)(C)C)C)C(=O)C3)(C(=O)C2)C)C)(CCC1=O)C
Compound: (4E,7E,10Z,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoic acid
SMILES: OC(=O)CC/C=C/C/C=C/C/C=C\C/C=C/C/C=C/C/C=C/CC
Compound: S-cucujolide III
SMILES: O1[C@H](CCCCCCC=CCCCC1=O)C
Compound: Ethylene glycol distearate
SMILES: O(C(=O)CCCCCCCCCCCCCCCCC)CCOC(=O)CCCCCCCCCCCCCCCCC
Compound: (4E,8E,10E-d18:3)sphingosine
SMILES: O[C@@H]([C@@H](N)CO)/C=C/CC\C=C\C=C\CCCCCCC
Compound: 1-(2-methoxy-6Z-octadecenyl)-sn-glycero-3-phosphoethanolamine
SMILES: P(OC[C@H](O)COCC(OC)CCC/C=C\CCCCCCCCCCC)(OCCN)(O)=O
Compound: PS(18:3(6Z,9Z,12Z)/0:0)
SMILES: P(OC[C@H](O)COC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC)(OC[C@H](N)C(O)=O)(O)=O
Compound: Cyanidin 3-(2G-xylosylrutinoside)
SMILES: O1C([C@@H](O)C(O)C(O[C@@H]2OC[C@@H](O)C(O)[C@H]2O)[C@@H]1OC=3C(=[O+]C=4C(C3)=C(O)C=C(O)C4)C5=CC(O)=C(O)C=C5)CO[C@@H]6OC([C@H](O)[C@H](O)C6O)C
Compound: 15-hydroxy stearic acid
SMILES: OC(CCCCCCCCCCCCCC(O)=O)CCC
Compound: 6-bromo-pentacosa-5E,9Z-dienoic acid
SMILES: Br/C(/CC/C=C\CCCCCCCCCCCCCCC)=C/CCCC(O)=O
Compound: nocardicin A
SMILES: N[C@H](CCOc1ccc(cc1)C(=N\O)\C(=O)N[C@H]1CN([C@@H](C(O)=O)c2ccc(O)cc2)C1=O)C(O)=O
Compound: Lys-Gln-Ala-Gly-Asp-Val
SMILES: O=C(NC(CCC(=O)N)C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(C)C)C(O)=O)CC(O)=O)C)C(N)CCCCN
Compound: PC(O-16:0/3:1(2E))
SMILES: P(OCC[N+](C)(C)C)(OC[C@H](OC(=O)C=C)COCCCCCCCCCCCCCCCC)([O-])=O
Compound: PS(16:1(9Z)/0:0)
SMILES: P(OC[C@H](O)COC(=O)CCCCCCC/C=C\CCCCCC)(OC[C@H](N)C(O)=O)(O)=O
Compound: 3-carboxy-4-methyl-5-(4-hydroxypentyl)-2-furanpropanoic acid
SMILES: O1C(CCCC(O)C)=C(C(=C1CCC(O)=O)C(O)=O)C
Compound: 13Z-Hexadecen-11-yn-1-ol
SMILES: OCCCCCCCCCCC#C/C=C\CC
Compound: 5-Hydroxy-14,16-hentriacontanedione
SMILES: OC(CCCCCCCCC(=O)CC(=O)CCCCCCCCCCCCCCC)CCCC
Compound: [2-(5,7-dihydroxy-4-oxo-2-phenyl-3,4-dihydro-2H-1-benzopyran-8-yl)-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxidanesulfonic acid
SMILES: S(OC1C(O)C(OC(C1O)CO)C2=C3OC(CC(=O)C3=C(O)C=C2O)C4=CC=CC=C4)(O)(=O)=O
Compound: Auberganol
SMILES: OC1C(C2C(CCC(C2)C(O)(C)C)(CC1)C)C
Compound: (3beta,23E)-3-Hydroxy-27-norcycloart-23-en-25-one
SMILES: OC1C(C2C3(C4(C3)C(C5(C(CC4)(C(CC5)C(C/C=C/C(=O)C)C)C)C)CC2)CC1)(C)C
Compound: 1-[2,4-dihydroxy-5-(3-methylbut-2-en-1-yl)phenyl]-2-hydroxy-3-[4-hydroxy-3-methoxy-5-(3-methylbut-2-en-1-yl)phenyl]propan-1-one
SMILES: OC(CC1=CC(CC=C(C)C)=C(O)C(OC)=C1)C(=O)C=2C=C(CC=C(C)C)C(O)=CC2O
Compound: 9H-xanthine
SMILES: O=c1[nH]c2[nH]cnc2c(=O)[nH]1
Compound: Ganoderol A
SMILES: O=C1C([C@]2([C@@](C=3C([C@]4([C@@]([C@](CC4)([C@@H](CC/C=C(/CO)\C)C)[H])(CC3)C)C)=CC2)(CC1)C)[H])(C)C
Compound: 10-tridecynoic acid
SMILES: OC(=O)CCCCCCCCC#CCC
Compound: 3-Hydroxystigmast-5-en-7-one
SMILES: O=C1[C@]2([C@]3([C@@]([C@](CC3)([C@@H](CC[C@H](C(C)C)CC)C)[H])(CC[C@@]2([C@@]4(C(=C1)C[C@@H](O)CC4)C)[H])C)[H])[H]
Compound: 13-(3,4-dimethyl-5-propylfuran-2-yl)-tridecanoic acid
SMILES: O1C(CCCCCCCCCCCCC(O)=O)=C(C(=C1CCC)C)C
Compound: kainate lactone zwitterion
SMILES: [NH2+]1C[C@H]2[C@@H]([C@H]1C(=O)[O-])CC(OC2(C)C)=O
Compound: 2'-deoxyadenosine 5'-monophosphate
SMILES: Nc1ncnc2n(cnc12)[C@H]1C[C@H](O)[C@@H](COP(O)(O)=O)O1
Compound: quinoline-2,8-diol
SMILES: Oc1ccc2cccc(O)c2n1
Compound: lactose
SMILES: OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O
Compound: sulfoacetaldehyde
SMILES: [H]C(=O)CS(O)(=O)=O
Compound: beta-D-glucose 6-phosphate
SMILES: O[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)[C@H]1O
Compound: L-803087
SMILES: COC(=O)[C@H](CCCNC(N)=N)NC(=O)CCCC1=C(NC2=C1C=C(F)C=C2F)C1=CC=CC=C1
Compound: L-817818
SMILES: CC(N)COC(=O)C(CCCCN)NC(=O)CC1=C(NC2=C1C=CC1=C2C=CC=C1)C1=CC=C2C=CC=CC2=C1
Compound: 2,3-bisphospho-D-glyceric acid
SMILES: OC(=O)[C@@H](COP(O)(O)=O)OP(O)(O)=O
Compound: (S,S,S)-nicotianamine
SMILES: N[C@@H](CCN[C@@H](CCN1CC[C@H]1C(O)=O)C(O)=O)C(O)=O
Compound: N,N-dimethylglycine
SMILES: CN(C)CC(O)=O
Compound: 4-O-alpha-D-Galactopyranuronosyl-D-galacturonic acid
SMILES: O(C1C(O)C(O)C(OC1C(O)=O)O)C2OC(C(O)C(O)C2O)C(O)=O
Compound: Retinoyl b-glucuronide
SMILES: O1C(C(O)C(O)C(O)C1OC(=O)C=C(C=CC=C(C=CC=2C(CCCC2C)(C)C)C)C)C(O)=O
Compound: alpha-N-acetylneuraminyl-(2->6)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosamine
SMILES: [H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O)C(O)=O)[C@H](O)[C@H](O)CO
Compound: Asparaginyl-Hydroxyproline
SMILES: OC1CC(N(C1)C(=O)C(N)CC(=O)N)C(O)=O
Compound: (all-Z)-8,11,14-Heptadecatrienal
SMILES: O=CCCCCCC/C=C/C/C=C\C/C=C/CC
Compound: PE(16:1(9Z)/22:5(7Z,10Z,13Z,16Z,19Z))
SMILES: P(OC[C@H](OC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)COC(=O)CCCCCCC/C=C\CCCCCC)(OCCN)(O)=O
Compound: Phenylalanyl-Glutamate
SMILES: O=C(NC(CCC(O)=O)C(O)=O)C(N)CC1=CC=CC=C1
Compound: Isoleucyl-Glutamate
SMILES: O=C(NC(CCC(O)=O)C(O)=O)C(N)C(CC)C
Compound: Hesperetin 3'-O-glucuronide
SMILES: O1[C@@H](OC=2C=C(C3OC=4C(C(=O)C3)=C(O)C=C(O)C4)C=CC2OC)[C@H](O)[C@@H](O)[C@H](O)[C@H]1C(O)=O
Compound: 16a-Hydroxydehydroisoandrosterone
SMILES: OC1CC2C3C([C@@]4(C(=CC3)CC(O)CC4)C)CC[C@@]2(C1=O)C
Compound: Isoleucyl-Threonine
SMILES: OC(C(NC(=O)C(N)C(CC)C)C(O)=O)C
Compound: Cytidine 2',3'-cyclic phosphate
SMILES: P1(O[C@]2([C@@](O1)(C(O[C@@H]2CO)N3C=CC(=NC3=O)N)[H])[H])(O)=O
Compound: Phenylalanyl-Aspartate
SMILES: O=C(NC(CC(O)=O)C(O)=O)C(N)CC1=CC=CC=C1
Compound: Threoninyl-Valine
SMILES: OC(C(N)C(=O)NC(C(C)C)C(O)=O)C
Compound: PC(18:1(9Z)/22:5(4Z,7Z,10Z,13Z,16Z))
SMILES: P(OCC[N+](C)(C)C)(OC[C@H](OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC)COC(=O)CCCCCCC/C=C\CCCCCCCC)([O-])=O
Compound: PC(18:1(9Z)e/2:0)
SMILES: P(OCC[N+](C)(C)C)(OC[C@H](OC(=O)C)COCCCCCCCC/C=C\CCCCCCCC)([O-])=O
Compound: N1-(alpha-D-ribosyl)-5,6-dimethyl-benzimidazole
SMILES: O1[C@H](N2C3=C(N=C2)C=C(C(=C3)C)C)C(O)C(O)[C@H]1CO
Compound: hesperetin-7-O-glucuronide
SMILES: O1C(OC=2C=C3OC(COC3=C(O)C2)C4=CC(O)=C(OC)C=C4)C(O)C(O)C(O)C1C(O)=O
Compound: Alanyl-Threonine
SMILES: OC(C(NC(=O)C(N)C)C(O)=O)C
Compound: Malonyl-CoA semialdehyde
SMILES: S(CCNC(=O)CCNC(=O)C(O)C(COP(OP(OC[C@H]1O[C@@H](N2C3=NC=NC(N)=C3N=C2)[C@H](O)[C@@H]1OP(O)(O)=O)(O)=O)(O)=O)(C)C)C(=O)CC=O
Compound: alpha-Santalyl acetate
SMILES: O(C/C(=C\CC[C@]1(C2([C@@]3([C@]2(CC1C3)[H])[H])C)C)/C)C(=O)C
Compound: Glutaminylisoleucine
SMILES: OC(=O)C(NC(=O)C(N)CCC(=O)N)C(CC)C
Compound: 11b-Hydroxyprogesterone
SMILES: O[C@H]1[C@]2([C@]([C@]3([C@](C1)([C@H](CC3)C(O)=O)C)[H])(CCC=4[C@@]2(CCC(=O)C4)C)[H])[H]
Compound: phorbol 13-butanoate
SMILES: [H][C@@]12C=C(CO)C[C@]3(O)C(=O)C(C)=C[C@@]3([H])[C@@]1(O)[C@H](C)[C@@H](O)[C@]1(OC(=O)CCC)[C@@]2([H])C1(C)C
Compound: Glycyl-Serine
SMILES: OCC(NC(=O)CN)C(O)=O
Compound: 1-Hydroxyibuprofen
SMILES: OC(C(C)C)C1=CC=C(C(C)C(O)=O)C=C1
Compound: Leucyl-Valine
SMILES: O=C(NC(C(C)C)C(O)=O)C(N)CC(C)C
Compound: Isoleucyl-Aspartate
SMILES: O=C(NC(CC(O)=O)C(O)=O)C(N)C(CC)C
Compound: Valyl-Serine
SMILES: O=C(NC(CO)C(O)=O)C(N)C(C)C
Compound: 2-Phenylpropionate
SMILES: [O-]C(=O)C(C1=CC=CC=C1)C
Compound: Threoninyl-Isoleucine
SMILES: OC(C(N)C(=O)NC(C(CC)C)C(O)=O)C
Compound: 4a-Methylzymosterol-4-carboxylic acid
SMILES: O[C@@H]1[C@@](C2[C@@](C3=C(C4[C@@](C(CC4)[C@H](CCC=C(C)C)C)(CC3)C)CC2)(CC1)C)(C)C(O)=O
Compound: N-gamma-Glutamylglutamine
SMILES: O=C(NC(CCC(=O)N)C(O)=O)CCC(N)C(O)=O
Compound: N-Ethyl trans-2-cis-6-nonadienamide
SMILES: O=C(NCC)\C=C\CC/C=C\CC
Compound: S-methyl-L-methionine
SMILES: C[S+](C)CC[C@H](N)C(O)=O
Compound: Valyl-Threonine
SMILES: OC(C(NC(=O)C(N)C(C)C)C(O)=O)C
Compound: 9,13-cis-Retinoic acid
SMILES: OC(=O)\C=C(/C=C/C=C(\C=C\C=1C(CCCC1C)(C)C)/C)\C
Compound: 5b-Cyprinol sulfate
SMILES: S(OCC(CCCC(C1[C@@]2(C(C3C([C@@]4(C(CC3O)C[C@H](O)CC4)C)C[C@H]2O)CC1)C)C)CO)(O)(=O)=O
Compound: PC(18:3(6Z,9Z,12Z)/22:4(7Z,10Z,13Z,16Z))
SMILES: P(OCC[N+](C)(C)C)(OC[C@H](OC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)COC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC)([O-])=O
Compound: PC(18:4(6Z,9Z,12Z,15Z)/14:1(9Z))
SMILES: P(OCC[N+](C)(C)C)(OC[C@H](OC(=O)CCCCCCC/C=C\CCCC)COC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC)([O-])=O
Compound: Tryptophyl-Alanine
SMILES: O=C(NC(C)C(O)=O)C(N)CC=1C=2C(NC1)=CC=CC2
Compound: (S)-norcoclaurine
SMILES: Oc1ccc(C[C@@H]2NCCc3cc(O)c(O)cc23)cc1
Compound: 1D-myo-inositol 1,2,3,4,5-pentakisphosphate(10-)
SMILES: [C@H]1([C@@H]([C@@H]([C@H]([C@@H]([C@H]1O)OP(=O)([O-])[O-])OP(=O)([O-])[O-])OP([O-])(=O)[O-])OP(=O)([O-])[O-])OP(=O)([O-])[O-]
Compound: 1D-myo-inositol 2,3,4,5-tetrakisphosphate(8-)
SMILES: [C@H]1([C@@H]([C@@H]([C@H]([C@@H]([C@H]1O)OP(=O)([O-])[O-])OP(=O)([O-])[O-])OP([O-])(=O)[O-])OP(=O)([O-])[O-])O
Compound: 1D-myo-inositol 2,4,5-triphosphate(6-)
SMILES: [C@H]1([C@@H]([C@@H]([C@H]([C@@H]([C@H]1O)OP(=O)([O-])[O-])OP(=O)([O-])[O-])O)OP(=O)([O-])[O-])O
Compound: 1D-myo-inositol 2,5-bisphosphate(4-)
SMILES: [C@H]1([C@@H]([C@@H]([C@H]([C@@H]([C@H]1O)OP(=O)([O-])[O-])O)O)OP(=O)([O-])[O-])O
Compound: 2-[4-(piperidin-3-yl)phenyl]-2H-indazole-7-carboxamide
SMILES: NC(=O)C1=CC=CC2=CN(N=C12)C1=CC=C(C=C1)C1CCCNC1
Compound: 2-{4-[(3R)-piperidin-3-yl]phenyl}-2H-indazole-7-carboxamide
SMILES: [H][C@@]1(CCCNC1)C1=CC=C(C=C1)N1C=C2C=CC=C(C(N)=O)C2=N1
Compound: quercetin 3-sulfate
SMILES: Oc1cc(O)c2c(c1)oc(-c1ccc(O)c(O)c1)c(OS(O)(=O)=O)c2=O
Compound: (R)-4'-phosphopantetheine sulfonate(3-)
SMILES: S(CCNC(=O)CCNC(=O)[C@H](O)C(COP(=O)([O-])[O-])(C)C)(=O)(=O)[O-]
Compound: (R)-pantetheine sulfonate(1-)
SMILES: S(CCNC(=O)CCNC(=O)[C@H](O)C(CO)(C)C)(=O)(=O)[O-]
Compound: (R)-4'-phospho-S-sulfopantetheine(3-)
SMILES: C(CNC(=O)CCNC(=O)[C@H](O)C(COP(=O)([O-])[O-])(C)C)SS(=O)(=O)[O-]
Compound: (R)-S-sulfopantetheine(1-)
SMILES: C(CNC(=O)CCNC(=O)[C@H](O)C(CO)(C)C)SS(=O)(=O)[O-]
Compound: aldehydo-D-galactose 6-phosphate
SMILES: [H]C(=O)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)COP(O)(O)=O
Compound: caffeine-d9
SMILES: CC(C)(C)N1C=NC2=C1C(=O)N(C(=O)N2C(C)(C)C)C(C)(C)C
Compound: 3',2'-cGAMP(2-)
SMILES: P1(OC[C@H]2O[C@H]([C@@H]([C@@H]2OP(OC[C@H]3O[C@H]([C@@H]([C@@H]3O)O1)N4C=NC=5C(=NC=NC54)N)(=O)[O-])O)N6C=NC=7C(NC(=NC76)N)=O)(=O)[O-]
Compound: pppA(2'->5')pG(5-)
SMILES: P(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)OP(OC[C@H]2O[C@H]([C@@H]([C@@H]2O)O)N3C=NC=4C(NC(=NC43)N)=O)(=O)[O-])N5C=NC6=C(N=CN=C56)N)(=O)(OP(=O)(OP(=O)([O-])[O-])[O-])[O-]
Compound: alpha-cyclopiazonic acid
SMILES: [H][C@@]12N(C(=O)\C(C1=O)=C(\C)O)C(C)(C)[C@]1([H])Cc3cccc4[nH]cc(c34)[C@]21[H]
Compound: N,N-dimethylaniline N-oxide
SMILES: CN(C)(=O)c1ccccc1
Compound: thiazolidine-2-carboxylic acid
SMILES: OC(=O)C1NCCS1
Compound: albumycin
SMILES: CNC1=CC(=O)C2=C(C)NC=C2C1=O
Compound: mansouramycin A
SMILES: CNC1=CC(=O)C2=C(C=NC(C)=C2C)C1=O
Compound: S-(4-bromophenyl)-L-cysteine
SMILES: N[C@@H](CSc1ccc(Br)cc1)C(O)=O
Compound: salumycin
SMILES: CNC1=CC(=O)C2=NNC=C2C1=O
Compound: dehydro-L-arabinono-1,4-lactone(1-)
SMILES: O1C(C(=C([C@@H]1CO)[O-])O)=O
Compound: dehydro-L-arabinono-1,4-lactone
SMILES: O1C(C(=C([C@@H]1CO)O)O)=O
Compound: 2-C-methyl-D-erythritol 3,4-cyclophosphate
SMILES: O1C[C@H]([C@@](CO)(C)O)OP1(O)=O
Compound: 2-C-methyl-D-erythritol 3,4-cyclophosphate(1-)
SMILES: O1C[C@H]([C@@](CO)(C)O)OP1([O-])=O
Compound: 3-oxopropane-1-sulfonic acid
SMILES: [H]C(=O)CCS(O)(=O)=O
Compound: 1-thia-4-azacyclohepta-3-ene-3,5-dicarboxylic acid
SMILES: OC(=O)C1CCSCC(=N1)C(O)=O
Compound: IMID-2
SMILES: ClC1=C(Cl)C=C(C=C1)N1CCN(CC(=O)C2=CN=C3N=CC=CN23)CC1
Compound: desmosterol
SMILES: [H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC=C(C)C
Compound: 6-O-malonyl-trans-rhaponticin
SMILES: COC1=CC=C(\C=C\C2=CC(O)=CC(O[C@@H]3O[C@H](COC(=O)CC(O)=O)[C@@H](O)[C@H](O)[C@H]3O)=C2)C=C1O
Compound: L-778,123 hydrochloride
SMILES: Cl.ClC1=CC(=CC=C1)N1CCN(CC2=CN=CN2CC2=CC=C(C=C2)C#N)CC1=O
Compound: naxagolide
SMILES: [H][C@@]12CCC3=C(C=C(O)C=C3)[C@@]1([H])OCCN2CCC
Compound: trans-Linalool oxide
SMILES: O1[C@@](CC[C@@]1(C)C=C)(C(O)(C)C)[H]
Compound: Diendiol
SMILES: O[C@@H]1[C@]2([C@]([C@]3([C@](C1)(/C(/CC3)=C\CO)C)[H])(CCC=4[C@@]2(CCC(=O)C4)C)[H])[H]
Compound: cis-8-Hydroxylinalool
SMILES: OC(CC/C=C(\CO)/C)(C)C=C
Compound: Hydroxygeraniol
SMILES: OCC(=CCC/C(/C)=C/CO)C
Compound: 3-oxo-alpha-ionol
SMILES: O=C1CC(C(C(=C1)C)/C=C/C(O)C)(C)C
Compound: 3-Hydroxy-7,8-dihydro-beta-ionol
SMILES: OC1CC(C(C(=C1)C)C#CC(O)C)(C)C
Compound: N-methyl-2-oxoglutaramate
SMILES: CNC(=O)CCC(=O)C([O-])=O
Compound: naxagolide(1+)
SMILES: [H][C@@]12CCC3=C(C=C(O)C=C3)[C@@]1([H])OCC[NH+]2CCC
Compound: naxagolide hydrochloride
SMILES: Cl.[H][C@@]12CCC3=C(C=C(O)C=C3)[C@@]1([H])OCCN2CCC
Compound: sodium pyrophosphate decahydrate
SMILES: O.O.O.O.O.O.O.O.O.O.[Na+].[Na+].[Na+].[Na+].[O-]P([O-])(=O)OP([O-])([O-])=O
Compound: beta-D-ManpNAc-(1->4)-alpha-D-Glcp-(1->2)-alpha-L-Rhap-(1-P-4)-beta-D-ManpNAc-(1->4)-alpha-D-Glcp-(1->3)-alpha-L-Rhap-1-P-[CH2]5NH2
SMILES: C[C@@H]1O[C@@H](OP(O)(=O)O[C@H]2[C@H](O)[C@H](NC(C)=O)[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@@H]4[C@@H](O)[C@H](C)O[C@@H](OP(O)(=O)OCCCCCN)[C@@H]4O)O[C@@H]3CO)O[C@@H]2CO)[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]3NC(C)=O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O
Compound: hotrienol
SMILES: CC(=C)\C=C\CC(C)(O)C=C
Compound: MK 351A
SMILES: OC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](CCCCN\C=N\C1=CC=C(O)C=C1)C(=O)N1CCC[C@H]1C(O)=O
Compound: 3-(4-azidobenzyl)-4-hydroxycoumarin
SMILES: OC1=C(CC2=CC=C(C=C2)N=[N+]=[N-])C(=O)OC2=C1C=CC=C2
Compound: brequinar
SMILES: CC1=C(C(O)=O)C2=C(C=CC(F)=C2)N=C1C1=CC=C(C=C1)C1=CC=CC=C1F
Compound: (2R)-2-Hydroxy-3-(phosphonooxy)propyl (11Z)-11-icosenoate
SMILES: P(OC[C@H](O)COC(=O)CCCCCCCCC/C=C\CCCCCCCC)(O)(O)=O