MonarchInit/C3PO huggingface dataset:
Compound: 2-(dimethylamino)-1-[(2S,3R)-2-(hydroxymethyl)-6-(4-oxanylmethyl)-3-phenyl-1,6-diazaspiro[3.3]heptan-1-yl]ethanone
SMILES: CN(C)CC(=O)N1[C@@H]([C@H](C12CN(C2)CC3CCOCC3)C4=CC=CC=C4)CO
Compound: [(8R,9R,10S)-9-[4-(2-fluorophenyl)phenyl]-6-(5-pyrimidinylmethyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
SMILES: C1CCN2[C@@H](CN(C1)CC3=CN=CN=C3)[C@H]([C@H]2CO)C4=CC=C(C=C4)C5=CC=CC=C5F
Compound: 1-[(3R,9S,10S)-9-[[benzenesulfonyl(methyl)amino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-[4-(trifluoromethyl)phenyl]urea
SMILES: C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)[C@@H](C)CO)C)CN(C)S(=O)(=O)C4=CC=CC=C4
Compound: [(8S,9S,10S)-6-(3-methoxyphenyl)sulfonyl-9-[4-(5-pyrimidinyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
SMILES: COC1=CC(=CC=C1)S(=O)(=O)N2CCCCN3[C@H](C2)[C@@H]([C@H]3CO)C4=CC=C(C=C4)C5=CN=CN=C5
Compound: 2-(dimethylamino)-1-[(1R)-1-(hydroxymethyl)-7-methoxy-1'-[oxo(pyridin-4-yl)methyl]-2-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]yl]ethanone
SMILES: CN(C)CC(=O)N1CC2(CCN(CC2)C(=O)C3=CC=NC=C3)C4=C([C@@H]1CO)NC5=C4C=CC(=C5)OC
Compound: LSM-39104
SMILES: CC=CC1=CC=C(C=C1)[C@H]2[C@@H](N([C@@H]2CO)C(=O)C)CN(C(C)C)C(=O)COC
Compound: N-[[(4S,5S)-8-(1-cyclopentenyl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-N-methylcyclopropanecarboxamide
SMILES: C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CCCC3)O[C@@H]1CN(C)C(=O)C4CC4)[C@@H](C)CO
Compound: LSM-39675
SMILES: CN1CCCC(=O)N(C[C@H]2[C@H](CC[C@@H](O2)CCOC3=C(C1=O)C=C(C=C3)C#N)OC)C
Compound: 4-(dimethylamino)-N-[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(methylsulfonyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]butanamide
SMILES: C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCCN(C)C)O[C@@H]1CN(C)S(=O)(=O)C)[C@H](C)CO
Compound: (6R,7S,8R)-8-(hydroxymethyl)-7-[4-(2-methylphenyl)phenyl]-4-[oxo(pyridin-4-yl)methyl]-1,4-diazabicyclo[4.2.0]octan-2-one
SMILES: CC1=CC=CC=C1C2=CC=C(C=C2)[C@H]3[C@@H]4CN(CC(=O)N4[C@H]3CO)C(=O)C5=CC=NC=C5
Compound: 1-[(1R,2aS,8bS)-1-(hydroxymethyl)-4-methyl-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]-2-methoxyethanone
SMILES: CN1C[C@@H]2[C@@H]([C@@H](N2C(=O)COC)CO)C3=CC=CC=C31
Compound: (6R,7R,8S)-7-[4-(2-fluorophenyl)phenyl]-8-(hydroxymethyl)-4-(2-methoxy-1-oxoethyl)-1,4-diazabicyclo[4.2.0]octan-2-one
SMILES: COCC(=O)N1C[C@H]2[C@H]([C@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C4=CC=CC=C4F
Compound: N-[(2R,3R)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]methanesulfonamide
SMILES: C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NS(=O)(=O)C)O[C@H]1CN(C)CC3=CC(=C(C=C3)Cl)Cl)[C@@H](C)CO
Compound: (3R,9S,10S)-9-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one
SMILES: C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)CC3=CC(=C(C=C3)Cl)Cl
Compound: LSM-42458
SMILES: CC=CC1=CC=C(C=C1)[C@@H]2[C@@H]3CN(CCCCN3[C@@H]2CO)C(=O)NC4=CC=C(C=C4)F
Compound: JSH-23
SMILES: C1(=CC=C(C=C1N)C)NCCCC2=CC=CC=C2
Compound: amodiaquine(1+)
SMILES: C12=CC(=CC=C1C(=CC=N2)NC3=CC(=C(C=C3)O)C[NH+](CC)CC)Cl
Compound: (4-methylphenyl)(2-sulfanylidene[1,2,4]triazolo[5,1-b][1,3]benzothiazol-1(2H)-yl)methanone
SMILES: S1C=2N(N(C(=O)C3=CC=C(C=C3)C)C(=S)N2)C=4C1=CC=CC4
Compound: 3-[(3E)-4,8-dimethylnona-3,7-dien-1-yl]-2,2-dimethyloxirane
SMILES: O1C(C1(C)C)CC/C=C(/CCC=C(C)C)\C
Compound: undecane-1,11-diol
SMILES: C(CCCCCCCCO)CCO
Compound: tricaine methanesulfonate
SMILES: C1=C(C=CC=C1C(=O)OCC)N.CS(O)(=O)=O
Compound: 3-phenyl-5-thioxo-2,5-dihydro-1,2,3-oxadiazol-3-ium
SMILES: S=C1ON[N+](C2=CC=CC=C2)=C1
Compound: 2-sec-butyl-1,3-dioxolane
SMILES: O1C(OCC1)C(CC)C
Compound: 2-(6-heptynyl)-1,3-dioxolane
SMILES: O1C(OCC1)CCCCCC#C
Compound: (5Z,8Z)-1,5,8-undecatriene-3,7-diol
SMILES: OC(C/C=C\C(O)/C=C\CC)C=C
Compound: (8E)-undeca-1,8-dien-5-yne-3,7-diol
SMILES: OC(CC#CC(O)/C=C/CC)C=C
Compound: tricaine(1+)
SMILES: C1=C(C=CC=C1C(=O)OCC)[NH3+]
Compound: N-acetyl-S-glyceroyl-L-cysteine
SMILES: C([C@@H](NC(=O)C)CSC(C(CO)O)=O)(=O)O
Compound: 2-methylundec-10-enal
SMILES: O=CC(CCCCCCCC=C)C
Compound: 1-cyclopentylethanol
SMILES: OC(C1CCCC1)C
Compound: 4,5-diphenyl-1,2,3-triazole
SMILES: N=1NN=C(C1C2=CC=CC=C2)C3=CC=CC=C3
Compound: 1-[(9E)-octadecenoyl]glycerol
SMILES: OC(CO)COC(=O)CCCCCCC/C=C/CCCCCCCC
Compound: 4-nitrophenyl 1-naphthoate
SMILES: O(C(=O)C=1C=2C(C=CC1)=CC=CC2)C3=CC=C([N+]([O-])=O)C=C3
Compound: 10-undecen-1-ol
SMILES: OCCCCCCCCCC=C
Compound: methyl 2,6-dimethyl-5-nitro-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate
SMILES: C1(C(=C(NC(=C1[N+](=O)[O-])C)C)C(OC)=O)C=2C(=CC=CC2)C(F)(F)F
Compound: 4-[2-(4-methoxyphenyl)propan-2-yl]phenol
SMILES: C=1(C=CC(=CC1)C(C=2C=CC(=CC2)OC)(C)C)O
Compound: (S)-Bay-K-8644
SMILES: [C@]1(C(=C(NC(=C1[N+](=O)[O-])C)C)C(OC)=O)(C=2C(=CC=CC2)C(F)(F)F)[H]
Compound: 2,2-bis(2-hydroxyphenyl)propane
SMILES: C=1C=C(C(=CC1)C(C=2C=CC=CC2O)(C)C)O
Compound: (R)-Bay-K-8644
SMILES: [C@@]1(C(=C(NC(=C1[N+](=O)[O-])C)C)C(OC)=O)(C=2C(=CC=CC2)C(F)(F)F)[H]
Compound: 2-deoxypentose
SMILES: OC(C(O)CC([H])=O)CO
Compound: CGS 15943
SMILES: N=1C2=C(C=3N(C1N)N=C(N3)C=4OC=CC4)C=C(C=C2)Cl
Compound: 2-ethyl-3-ketopentanoic acid
SMILES: O=C(C(CC)C(O)=O)CC
Compound: 2-ethyl-3-hydroxybutyric acid
SMILES: CC(C(CC)C(O)=O)O
Compound: (2E)-2-(hydroxyimino)isohexanoic acid
SMILES: CC(C)C/C(/C(=O)O)=N\O
Compound: 2-methyl-1,2-butanediol
SMILES: C(C(CO)(O)C)C
Compound: BAY 60-6583
SMILES: C=1(C(=C(N=C(C1C#N)N)SCC(=O)N)C#N)C2=CC=C(C=C2)OCC3CC3
Compound: 2-phenyl-1,2-propanediol
SMILES: C=1(C(CO)(O)C)C=CC=CC1
Compound: disodium selenite pentahydrate
SMILES: [Se](=O)([O-])[O-].[Na+].[Na+].O.O.O.O.O
Compound: 2-hydroxyethyl sulfonate
SMILES: S(OCCO)([H])(=O)=O
Compound: (Z)-3-hydroxydec-2-enedioic acid
SMILES: C(CCCC(=O)O)CC\C(=C\C(=O)O)\O
Compound: 2,3,4-trihydroxypentanoic acid
SMILES: OC(C(O)C)C(O)C(O)=O
Compound: disodium tetraborate decahydrate
SMILES: O1B(O[B-]2(OB(O[B-]1(O[H])O2)O[H])O[H])O[H].[Na+].[Na+].O.O.O.O.O.O.O.O.O.O
Compound: 3-hydroxy-3-butenoic acid
SMILES: OC(CC(O)=O)=C
Compound: 2-methylene-1,4-butanediol
SMILES: OCCC(CO)=C
Compound: 5-nonyn-3-ol
SMILES: OC(CC)CC#CCCC
Compound: (3Z)-4-hydroxy-3-penten-2-one
SMILES: O/C(/C)=C\C(=O)C
Compound: iron(3+) phosphate
SMILES: [Fe+3].[O-]P([O-])(=O)[O-]
Compound: iron(3+) phosphate tetrahydrate
SMILES: [Fe+3].[O-]P([O-])(=O)[O-].O.O.O.O
Compound: 2-amino-4-(3-cyclohexen-1-yl)-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydrochromene-3-carbonitrile
SMILES: O1C2=C(C(C3CCC=CC3)C(=C1N)C#N)C(=O)CC(C2)(C)C
Compound: (3Z,6E)-3,6-bis(methoxyimino)hexane-1,2,4,5-tetrol
SMILES: OC(C(O)\C=N\OC)/C(=N\OC)/C(O)CO
Compound: 1-phenyl-3-buten-1-ol
SMILES: OC(CC=C)C1=CC=CC=C1
Compound: 5-methylhexan-2-one oxime
SMILES: CC(CCC(C)C)=NO
Compound: (8Z)-7-methyl-8-tetradecen-1-yl acetate
SMILES: O(CCCCCCC(/C=C\CCCCC)C)C(=O)C
Compound: ferrous ammonium sulfate heptahydrate
SMILES: O.O.O.O.O.O.O.[Fe+2].S([O-])([O-])(=O)=O.[NH4+].S([O-])([O-])(=O)=O.[NH4+]
Compound: 2-[(9E,12E,15E)-octadecatrienoyl]glycerol
SMILES: OCC(OC(=O)CCCCCCC/C=C/C/C=C/C/C=C/CC)CO
Compound: 2-[(9E)-9-octadecenoyl]glycerol
SMILES: OCC(OC(=O)CCCCCCC/C=C/CCCCCCCC)CO
Compound: (9E)-tetradecenoic acid
SMILES: OC(=O)CCCCCCC/C=C/CCCC
Compound: (2Z)-2,3-dihydroxyacrylic acid
SMILES: O/C(/C(O)=O)=C\O
Compound: 2,2,4,4,6,8,8-heptamethylnonane
SMILES: CC(CC(CC(CC(C)(C)C)C)(C)C)(C)C
Compound: 5,5,6,6-tetramethoxyhexane-1,2,3,4-tetrol
SMILES: C(OC)(OC)(C(C(O)C(O)CO)O)C(OC)OC
Compound: 4-hydroxyphenylpyruvic acid oxime
SMILES: OC1=CC=C(C\C(=N\O)\C(O)=O)C=C1
Compound: phenylpyruvic acid oxime
SMILES: OC(=O)/C(=N\O)/CC1=CC=CC=C1
Compound: iron(3+) sulfate hydrate
SMILES: [Fe+3].[Fe+3].S(=O)([O-])(=O)[O-].S(=O)([O-])(=O)[O-].S(=O)([O-])(=O)[O-].O
Compound: 1,2,3-butanetriol
SMILES: OC(C(O)C)CO
Compound: magnesium citrate
SMILES: C(CC([O-])=O)(O)(CC([O-])=O)C(O)=O.[Mg+2]
Compound: (E)-2-(methoxyimino)-3-methylbutanoic acid
SMILES: OC(=O)\C(=N\OC)\C(C)C
Compound: trimagnesium dicitrate
SMILES: [Mg+2].[Mg+2].[Mg+2].C(=O)([O-])C(CC(=O)[O-])(CC(=O)[O-])O.C(=O)([O-])C(CC(=O)[O-])(CC(=O)[O-])O
Compound: 3-hydroxy-2,2-dimethylbutyric acid
SMILES: C(=O)(O)C(C(C)O)(C)C
Compound: methyl (2E)-3-(3-hydroxyphenyl)acrylate
SMILES: OC=1C=C(C=CC1)/C=C/C(OC)=O
Compound: magnesium dichloride dihydrate
SMILES: O.O.[Mg+2].[Cl-].[Cl-]
Compound: manganese(II) chloride dihydrate
SMILES: O.O.Cl[Mn]Cl
Compound: (2E,24R)-24-[(alpha-L-ascarosyl)oxy]-N-(2-hydroxyethyl)-2-methylpentacos-2-enamide
SMILES: O([C@H]1[C@@H](C[C@H]([C@@H](O1)C)O)O)[C@@H](CCCCCCCCCCCCCCCCCCCC/C=C(/C(=O)NCCO)\C)C
Compound: 3,3-dimethyl-1-cyclohexen-1-ol
SMILES: OC=1CCCC(C1)(C)C
Compound: 1-(2-methylenecyclopropyl)ethanone
SMILES: O=C(C1CC1=C)C
Compound: 6-iminohexane-1,2,3,4,5-pentol
SMILES: OC(C(O)C(O)C=N)C(O)CO
Compound: (2E,24R)-24-[(alpha-L-ascarosyl)oxy]-2-methylpentacos-2-enoic acid
SMILES: [C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)O[C@@H](CCCCCCCCCCCCCCCCCCCC/C=C(/C(=O)O)\C)C
Compound: 3,4-dihydroxy-5-(2-hydroxyethanimidoyl)oxolan-2-one
SMILES: C(C(C1C(C(C(=O)O1)O)O)=N)O
Compound: (24R)-24-[(alpha-L-ascarosyl)oxy]-2-methylpentacosanoic acid
SMILES: [C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)O[C@@H](CCCCCCCCCCCCCCCCCCCCCC(C(=O)O)C)C
Compound: (1E)-2,3,4,5,6-pentahydroxyhexanal oxime
SMILES: OC(C(O)C(O)\C=N\O)C(O)CO
Compound: (24R)-24-[(alpha-L-ascarosyl)oxy]-N-(2-hydroxyethyl)-2-methyl-3-oxopentacosanamide
SMILES: [C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)O[C@@H](CCCCCCCCCCCCCCCCCCCCC(C(C(=O)NCCO)C)=O)C
Compound: (26R)-26-[(alpha-L-ascarosyl)oxy]-N-(2-hydroxyethyl)-3-oxoheptacosanamide
SMILES: [C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)O[C@@H](CCCCCCCCCCCCCCCCCCCCCCC(CC(=O)NCCO)=O)C
Compound: t-butyl hexadecanoate
SMILES: C(CCCCCCCCCC)CCCCC(OC(C)(C)C)=O
Compound: 12-methylpentadecanoic acid
SMILES: C(CCCCCC(CCC)C)CCCCC(O)=O
Compound: methyl cyclopropanecarboxylate
SMILES: O(C(=O)C1CC1)C
Compound: N-(3,4,5,6-tetrahydroxy-1-iminohexan-2-yl)acetamide
SMILES: OC(C(O)C(NC(=O)C)C=N)C(O)CO
Compound: 13-methylpentadecanoic acid
SMILES: C(CCCCCCC(CC)C)CCCCC(O)=O
Compound: (3E)-3-(methoxyimino)propane-1,2-diol
SMILES: OC(CO)\C=N\OC
Compound: 1-methylidene-2-(pent-4-en-1-yl)cyclopropane
SMILES: C1(CC1=C)CCCC=C
Compound: 2-chloro-2'-hydroxytriethylamine
SMILES: ClCCN(CCO)CC
Compound: 2,6-di-tert-butylphenol
SMILES: OC1=C(C(C)(C)C)C=CC=C1C(C)(C)C
Compound: (2-ethoxyethoxy)acetic acid
SMILES: O(CCOCC(O)=O)CC
Compound: (S)-2-(methoxymethyl)pyrrolidine
SMILES: [C@H]1(CCCN1)COC
Compound: carcinine
SMILES: N1C=C(N=C1)CCNC(CCN)=O
Compound: (3,5-dihydroxyphenyl)acetic acid
SMILES: OC(=O)CC1=CC(O)=CC(O)=C1
Compound: 2-(3-hydroxyphenyl)propionic acid
SMILES: CC(C=1C=CC=C(C1)O)C(O)=O
Compound: 1-isopentyl-2,3,4,6-tetramethylbenzene
SMILES: C(CC=1C(=C(C(=CC1C)C)C)C)C(C)C
Compound: 5-hydroxyhexanoic acid
SMILES: OC(CCCC(=O)O)C
Compound: ethyl L-methioninate
SMILES: S(CC[C@H](N)C(OCC)=O)C
Compound: N-acetyl-L-phosphinothricin
SMILES: N([C@@H](CCP(=O)(C)O)C(O)=O)C(C)=O
Compound: guanidinoacetate
SMILES: C(C([O-])=O)NC(=N)N
Compound: 4-methylpentanoyl-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)CCC(C)C)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O
Compound: 2-aminobenzoylacetate
SMILES: C=1(C(=CC=CC1)N)C(CC([O-])=O)=O
Compound: 2-aminobenzoylacetyl-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(CC(C4=CC=CC=C4N)=O)=O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O
Compound: beta-D-Manp-(1->2)-beta-D-Manp-(1->2)-D-Manp
SMILES: C1([C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O
Compound: cyanidin 3-O-(6-O-acetyl-beta-D-glucoside)
SMILES: OC=1C=C(O)C=C2C1C=C(O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(C)=O)O)O)O)C(=[O+]2)C4=CC=C(O)C(=C4)O
Compound: 2,6-dihydroxybenzoate
SMILES: C1=CC(=C(C(=C1)O)C([O-])=O)O
Compound: cyanidin 3-O-{6-O-[(Z)-4-coumaroyl]-beta-D-glucoside}
SMILES: C(OC(/C=C\C1=CC=C(C=C1)O)=O)[C@@H]2[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O2)OC=3C(C4=CC(=C(O)C=C4)O)=[O+]C5=C(C3)C(=CC(O)=C5)O
Compound: malvidin 3-O-{6-O-[(Z)-caffeoyl]-beta-D-glucoside}
SMILES: C=1(C(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)COC(/C=C\C3=CC=C(O)C(=C3)O)=O)=CC4=C([O+]1)C=C(O)C=C4O)C5=CC(=C(O)C(=C5)OC)OC
Compound: malvidin 3-O-{6-O-[(E)-caffeoyl]-beta-D-glucoside}
SMILES: C=1(C(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)COC(/C=C/C3=CC=C(O)C(=C3)O)=O)=CC4=C([O+]1)C=C(O)C=C4O)C5=CC(=C(O)C(=C5)OC)OC
Compound: pyridine-2,3-diol
SMILES: N=1C=CC=C(C1O)O
Compound: but-3-yn-1-yl beta-D-glucoside
SMILES: [C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)OCCC#C
Compound: S-(4,5-dihydro-2-methyl-3-furanyl) ethanethioate
SMILES: C(C)(SC1=C(OCC1)C)=O
Compound: alpha-D-Galp-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAcO[CH2]2C#CH
SMILES: O([C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)O)NC(=O)C)CCC#C
Compound: 3-bromopyruvic acid
SMILES: C(O)(C(=O)CBr)=O
Compound: N-[2-(4-bromocinnamylamino)ethyl]isoquinoline-5-sulfonamide dihydrochloride
SMILES: Cl.Cl.[H]C(CNCCNS(=O)(=O)C1=CC=CC2=C1C=CN=C2)=C([H])C1=CC=C(Br)C=C1
Compound: N-[2-(4-bromocinnamylamino)ethyl]isoquinoline-5-sulfonamide(2+)
SMILES: [H]C(C[NH2+]CCNS(=O)(=O)C1=CC=CC2=C1C=C[NH+]=C2)=C([H])C1=CC=C(Br)C=C1
Compound: 1-azakenpaullone
SMILES: N1C2=C(C3=C1C=CC(=C3)Br)CC(NC4=C2N=CC=C4)=O
Compound: FPR A14
SMILES: COC1=CC(C=NNC(=O)C2=CC=C3OCOC3=C2)=CC=C1OCC4=CC=CC=C4
Compound: 5,6-dehydrotomatine
SMILES: O([C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O[C@H]3[C@@H]([C@H]([C@@H](CO3)O)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)[C@@H]5CC6=CC[C@@]7([C@](CC[C@]8([C@]7(C[C@]9([C@@]8([C@@H]([C@@]%10(NC[C@H](CC%10)C)O9)C)[H])[H])[H])C)([C@]6(CC5)C)[H])[H]
Compound: quercetin 3,7-di-O-beta-D-glucoside
SMILES: C1=CC(=C(C=C1C2=C(C(C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@@H](CO)O4)O)O)O)O)=O)O[C@H]5[C@@H]([C@H]([C@@H]([C@@H](CO)O5)O)O)O)O)O
Compound: quercetin 3,4'-di-O-beta-D-glucoside
SMILES: C1=CC(=C(C=C1C2=C(C(C3=C(C=C(C=C3O2)O)O)=O)O[C@H]4[C@@H]([C@H]([C@@H]([C@@H](CO)O4)O)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@@H](CO)O5)O)O)O
Compound: quercetin 7,4'-di-O-beta-D-glucoside
SMILES: C1=CC(=C(C=C1C2=C(C(C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@@H](CO)O4)O)O)O)O)=O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@@H](CO)O5)O)O)O
Compound: (3R,4S)-BW 245C
SMILES: C(CN1C(NC([C@@H]1CCCCCCC(O)=O)=O)=O)[C@H](C2CCCCC2)O
Compound: (3S,4R)-BW 245C
SMILES: C(CN1C(NC([C@H]1CCCCCCC(O)=O)=O)=O)[C@@H](C2CCCCC2)O
Compound: 7-[3-(3-cyclohexyl-3-hydroxypropyl)-2,5-dioxoimidazolidin-4-yl]heptanoic acid
SMILES: C(CN1C(NC(C1CCCCCCC(O)=O)=O)=O)C(C2CCCCC2)O
Compound: alpha-santalenoic acid
SMILES: C1[C@]2([C@@]3([C@]2([C@]([C@]1(C3)[H])(C)CC/C=C(/C(=O)O)\C)C)[H])[H]
Compound: PD 168393
SMILES: C(C=C)(=O)NC1=CC2=C(N=CN=C2C=C1)NC=3C=C(C=CC3)Br
Compound: alpha-bergamotenoic acid
SMILES: C1=C(C2C(C(C1)C2)(C)CC/C=C(\C(O)=O)/C)C
Compound: (E)-endo-beta-bergamoten-12-oic acid
SMILES: [C@@H]12[C@@]([C@@H](CCC1=C)C2)(C)CC/C=C(/C(=O)O)\C
Compound: 1,2-dihexanoyl-sn-glycero-3-phosphate
SMILES: P(OC[C@@H](COC(CCCCC)=O)OC(CCCCC)=O)(=O)(O)O
Compound: (1R,2S)-tranylcypromine
SMILES: [C@H]1(C2=CC=CC=C2)[C@H](N)C1
Compound: (1S,2R)-tranylcypromine
SMILES: [C@@H]1(C2=CC=CC=C2)[C@@H](N)C1
Compound: 2-phenylcyclopropan-1-amine
SMILES: C1(C2=CC=CC=C2)C(N)C1
Compound: (1R,2S)-tranylcypromine hydrochloride
SMILES: [C@H]1(C2=CC=CC=C2)[C@H](N)C1.Cl
Compound: (1S,2R)-tranylcypromine hydrochloride
SMILES: [C@@H]1(C2=CC=CC=C2)[C@@H](N)C1.Cl
Compound: (1R,2S)-tranylcypromine(1+)
SMILES: [C@H]1(C2=CC=CC=C2)[C@H]([NH3+])C1
Compound: N,N-bis(2-hydroxypropyl)nitrosamine
SMILES: CC(CN(CC(C)O)N=O)O
Compound: (1S,2R)-tranylcypromine(1+)
SMILES: [C@@H]1(C2=CC=CC=C2)[C@@H]([NH3+])C1
Compound: dTDP-4-(methylamino)-2,3,4,6-tetradeoxy-alpha-D-glucose
SMILES: [C@@H]1(N2C(NC(=O)C(=C2)C)=O)O[C@H](COP(OP(O[C@H]3O[C@@H]([C@H](CC3)NC)C)(=O)O)(=O)O)[C@H](C1)O
Compound: manganese(II) sulfate hexahydrate
SMILES: O.O.O.O.O.O.[Mn+2].S([O-])([O-])(=O)=O
Compound: manganese(II) sulfate pentahydrate
SMILES: O.O.O.O.O.[Mn+2].S([O-])([O-])(=O)=O
Compound: potassium carbonate
SMILES: [O-]C([O-])=O.[K+].[K+]
Compound: dipotassium hydrogen phosphate
SMILES: P(=O)([O-])([O-])O.[K+].[K+]
Compound: aurachin B
SMILES: C1=CC2=C(C=C1)[N+](=C(C(=C2C/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)O)C)[O-]
Compound: pyridoxal hydrochloride
SMILES: C1(O)=C(C)N=CC(CO)=C1C([H])=O.Cl
Compound: pyridoxal(1+)
SMILES: C1(O)=C(C)[NH+]=CC(CO)=C1C([H])=O
Compound: pyridoxamine hydrochloride
SMILES: C1(O)=C(C)N=CC(CO)=C1CN.Cl
Compound: pyridoxamine dihydrochloride
SMILES: C1(O)=C(C)N=CC(CO)=C1CN.Cl.Cl
Compound: pyridoxamine(2+)
SMILES: C1(O)=C(C)[NH+]=CC(CO)=C1C[NH3+]
Compound: N-henicosanoyl-14-methylhexadecasphingosine
SMILES: C(CCCCCC(CC)C)CC\C=C\[C@@H](O)[C@@H](NC(CCCCCCCCCCCCCCCCCCCC)=O)CO
Compound: N-tetracosanoyl-14-methylhexadecasphinganine
SMILES: C(CCCCCC(CC)C)CCCC[C@@H](O)[C@@H](NC(CCCCCCCCCCCCCCCCCCCCCCC)=O)CO
Compound: N-docosanoyl-14-methylhexadecasphingosine
SMILES: C(CCCCCC(CC)C)CC\C=C\[C@@H](O)[C@@H](NC(CCCCCCCCCCCCCCCCCCCCC)=O)CO
Compound: N-heptadecanoyl-14-methylhexadecasphingosine
SMILES: C(CCCCCCCCCCCCCCCC)(=O)N[C@H]([C@@H](/C=C/CCCCCCCCC(CC)C)O)CO
Compound: N-hexadecanoyl-14-methylhexadecasphingosine
SMILES: C(CCCCCCCCCCCCCCC)(=O)N[C@H]([C@@H](/C=C/CCCCCCCCC(CC)C)O)CO
Compound: N-tricosanoyl-14-methylhexadecasphingosine
SMILES: C(CCCCCC(CC)C)CC\C=C\[C@@H](O)[C@@H](NC(CCCCCCCCCCCCCCCCCCCCCC)=O)CO
Compound: N-icosanoyl-14-methylhexadecasphinganine
SMILES: C(CCCCCCCCCCCCCCCCCCC)(=O)N[C@H]([C@@H](CCCCCCCCCCC(CC)C)O)CO
Compound: N-hexacosanoyl-14-methylhexadecasphingosine
SMILES: C(CCCCCC(CC)C)CC\C=C\[C@@H](O)[C@@H](NC(CCCCCCCCCCCCCCCCCCCCCCCCC)=O)CO
Compound: N-tetracosanoyl-14-methylhexadecasphingosine
SMILES: C(CCCCCC(CC)C)CC\C=C\[C@@H](O)[C@@H](NC(CCCCCCCCCCCCCCCCCCCCCCC)=O)CO
Compound: N-pentacosanoyl-14-methylhexadecasphinganine
SMILES: C(CCCCCC(CC)C)CCCC[C@@H](O)[C@@H](NC(CCCCCCCCCCCCCCCCCCCCCCCC)=O)CO
Compound: N-pentacosanoyl-14-methylhexadecasphingosine
SMILES: C(CCCCCC(CC)C)CC\C=C\[C@@H](O)[C@@H](NC(CCCCCCCCCCCCCCCCCCCCCCCC)=O)CO
Compound: N-hexacosanoyl-14-methylhexadecasphinganine
SMILES: C(CCCCCC(CC)C)CCCC[C@@H](O)[C@@H](NC(CCCCCCCCCCCCCCCCCCCCCCCCC)=O)CO
Compound: N-docosanoyl-14-methylhexadecasphinganine
SMILES: C(CCCCCC(CC)C)CCCC[C@@H](O)[C@@H](NC(CCCCCCCCCCCCCCCCCCCCC)=O)CO
Compound: 3'-L-alanyl-AMP
SMILES: NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(O)O)[C@@H](OC([C@H](C)N)=O)[C@H]3O
Compound: 3'-L-arginyl-AMP
SMILES: NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(O)O)[C@@H](OC(=O)[C@@H](N)CCCNC(=N)N)[C@H]3O
Compound: 3'-L-asparaginyl-AMP
SMILES: NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(O)O)[C@@H](OC(=O)[C@@H](N)CC(=O)N)[C@H]3O
Compound: 3'-L-aspartyl-AMP
SMILES: NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(O)O)[C@@H](OC(=O)[C@@H](N)CC(=O)O)[C@H]3O
Compound: 3'-L-cysteinyl-AMP
SMILES: NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(O)O)[C@@H](OC(=O)[C@@H](N)CS)[C@H]3O
Compound: 3'-(N-formyl-L-methionyl)-AMP
SMILES: NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(O)O)[C@@H](OC(=O)[C@@H](NC(=O)[H])CCSC)[C@H]3O
Compound: beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1)-N-oleoylsphingosine
SMILES: C([C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)NC(CCCCCCC/C=C\CCCCCCCC)=O)O[C@@H]1O[C@@H]([C@@H](O[C@@H]2O[C@@H]([C@H](O)[C@@H]([C@H]2O)O)CO)[C@@H]([C@H]1O)O)CO
Compound: 3'-L-glutaminyl-AMP
SMILES: NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(O)O)[C@@H](OC(=O)[C@@H](N)CCC(N)=O)[C@H]3O
Compound: 3'-L-glutamyl-AMP
SMILES: NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(O)O)[C@@H](OC(=O)[C@@H](N)CCC(O)=O)[C@H]3O
Compound: 3'-glycyl-AMP
SMILES: NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(O)O)[C@@H](OC(=O)CN)[C@H]3O
Compound: (5S,15S)-5-hydroperoxy-15-HETE
SMILES: C(CCC)C[C@@H](\C=C\C=C/C\C=C/C=C/[C@H](CCCC(O)=O)OO)O
Compound: (5S,15S)-5-hydroperoxy-15-HETE(1-)
SMILES: C(CCC)C[C@@H](\C=C\C=C/C\C=C/C=C/[C@H](CCCC([O-])=O)OO)O
Compound: 3'-L-histidyl-AMP
SMILES: NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(O)O)[C@@H](OC([C@H](CC=4N=CNC4)N)=O)[C@H]3O
Compound: 3'-L-isoleucyl-AMP
SMILES: NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(O)O)[C@@H](OC([C@H]([C@H](CC)C)N)=O)[C@H]3O
Compound: 3'-L-leucyl-AMP
SMILES: NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(O)O)[C@@H](OC([C@H](CC(C)C)N)=O)[C@H]3O
Compound: 3'-L-lysyl-AMP
SMILES: NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(O)O)[C@@H](OC([C@H](CCCCN)N)=O)[C@H]3O
Compound: 3'-L-methionyl-AMP
SMILES: NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(O)O)[C@@H](OC([C@H](CCSC)N)=O)[C@H]3O
Compound: 3'-L-phenylalanyl-AMP
SMILES: NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(O)O)[C@@H](OC([C@H](CC=4C=CC=CC4)N)=O)[C@H]3O
Compound: 3'-L-prolyl-AMP
SMILES: NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(O)O)[C@@H](OC([C@@H]4CCCN4)=O)[C@H]3O
Compound: 3'-L-seryl-AMP
SMILES: NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(O)O)[C@@H](OC([C@@H](N)CO)=O)[C@H]3O
Compound: 3'-L-threonyl-AMP
SMILES: NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(O)O)[C@@H](OC(=O)[C@@H](N)[C@H](O)C)[C@H]3O
Compound: 3'-L-tryptophyl-AMP
SMILES: NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(O)O)[C@@H](OC(=O)[C@@H](N)CC4=CNC5=C4C=CC=C5)[C@H]3O
Compound: 3'-L-tyrosyl-AMP
SMILES: NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(O)O)[C@@H](OC(=O)[C@@H](N)CC=4C=CC(=CC4)O)[C@H]3O
Compound: 3'-L-valyl-AMP
SMILES: NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(O)O)[C@@H](OC(=O)[C@@H](N)C(C)C)[C@H]3O
Compound: N-(5'-adenylyl)morpholine
SMILES: NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(N4CCOCC4)O)[C@@H](O)[C@H]3O
Compound: pApA
SMILES: O(C[C@H]1O[C@H]([C@@H]([C@@H]1O)O)N2C=NC=3C(=NC=NC32)N)P(O[C@@H]4[C@H](O[C@H]([C@@H]4O)N5C=NC=6C(=NC=NC65)N)COP(=O)(O)O)(=O)O
Compound: 6-azathymidine
SMILES: [C@@H]1(N2C(NC(=O)C(=N2)C)=O)O[C@H](CO)[C@H](C1)O
Compound: 8,12-diethyl-3-vinylbacteriochlorophyllide d
SMILES: C=12N3C(=CC4=[N+]5C(=CC=6N7C=8C(=C9[N+](=C(C1)[C@H]([C@@H]9CCC(O)=O)C)[Mg-2]753)CC(C8C6CC)=O)C(=C4C)CC)C(=C2C)C=C
Compound: 12-ethyl-8-propyl-3-vinylbacteriochlorophyllide d
SMILES: C=12N3C(=CC4=[N+]5C(=CC=6N7C=8C(=C9[N+](=C(C1)[C@H]([C@@H]9CCC(O)=O)C)[Mg-2]753)CC(C8C6CC)=O)C(=C4C)CCC)C(=C2C)C=C
Compound: 12-ethyl-8-isobutyl-3-vinylbacteriochlorophyllide d
SMILES: C=12N3C(=CC4=[N+]5C(=CC=6N7C=8C(=C9[N+](=C(C1)[C@H]([C@@H]9CCC(O)=O)C)[Mg-2]753)CC(C8C6CC)=O)C(=C4C)CC(C)C)C(=C2C)C=C
Compound: 3-deoxy-D-glycero-beta-D-galacto-nonulosonic acid 9-phosphate
SMILES: O1[C@@]([C@@H]([C@@H](COP(O)(O)=O)O)O)([C@H](O)[C@@H](O)C[C@]1(C(O)=O)O)[H]
Compound: 3-bromopyruvate
SMILES: C([O-])(C(=O)CBr)=O
Compound: 3-deoxy-D-glycero-beta-D-galacto-nonulosonic acid
SMILES: O1[C@@]([C@@H]([C@@H](CO)O)O)([C@H](O)[C@@H](O)C[C@]1(C(O)=O)O)[H]
Compound: 3alpha,7alpha-dihydroxy-5beta-cholane-24-sulfonic acid
SMILES: C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3([C@@H](C[C@@]2(C[C@@H](C1)O)[H])O)[H])(CC[C@@]4([C@@H](CCCS(O)(=O)=O)C)[H])[H])C)[H])C
Compound: 3alpha,7alpha-dihydroxy-5beta-cholane-24-sulfonate
SMILES: C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3([C@@H](C[C@@]2(C[C@@H](C1)O)[H])O)[H])(CC[C@@]4([C@@H](CCCS([O-])(=O)=O)C)[H])[H])C)[H])C
Compound: CMP-3-deoxy-D-glycero-beta-D-galacto-nonulosonic acid
SMILES: C1=CC(=NC(N1[C@@H]2O[C@H](COP(O[C@]3(C[C@H](O)[C@@H](O)[C@@](O3)([C@@H]([C@@H](CO)O)O)[H])C(=O)O)(=O)O)[C@H]([C@H]2O)O)=O)N
Compound: fluensulfone
SMILES: S(CCC(F)=C(F)F)(C1=NC=C(S1)Cl)(=O)=O
Compound: broflanilide
SMILES: C(=O)(C1=C(C(=CC=C1)N(C(C2=CC=CC=C2)=O)C)F)NC3=C(C=C(C=C3Br)C(C(F)(F)F)(C(F)(F)F)F)C(F)(F)F
Compound: dicloromezotiaz
SMILES: N12C(=[N+](C([C-](C1=O)C3=CC(=CC(=C3)Cl)Cl)=O)CC=4SC(=NC4)Cl)C(=CC=C2)C
Compound: dipymetitrone
SMILES: S1C2=C(SC3=C1C(N(C3=O)C)=O)C(N(C2=O)C)=O
Compound: pyraziflumid
SMILES: N1=C(C(=NC=C1)C(F)(F)F)C(=O)NC2=CC=CC=C2C3=CC=C(C(=C3)F)F
Compound: CMP-8-amino-3,8-dideoxy-alpha-D-manno-oct-2-ulosonic acid
SMILES: C1=CC(=NC(N1[C@@H]2O[C@H](COP(O[C@@]3(C[C@@H](O)[C@@H](O)[C@](O3)([C@H](O)CN)[H])C(=O)O)(=O)O)[C@H]([C@H]2O)O)=O)N
Compound: sucrose 6(G)-phosphate
SMILES: [C@H]1([C@](O[C@@H]([C@H]1O)CO)(CO)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)O)O
Compound: N-formyl-L-methionyl-L-methionine
SMILES: C(=O)([C@@H](NC(=O)[H])CCSC)N[C@H](C(=O)O)CCSC
Compound: 2-phenylpropan-2-ol
SMILES: C(C1=CC=CC=C1)(O)(C)C
Compound: Cys-Cys
SMILES: C([C@H](CS)N)(=O)N[C@H](C(=O)O)CS
Compound: pneumocandin B0
SMILES: [C@@]12(N(C[C@@H](C1)O)C([C@H]([C@@H](C)O)NC(=O)[C@](C[C@H]([C@@H](O)NC([C@@H]3[C@H](CCN3C([C@H]([C@@H](CC(N)=O)O)NC(=O)[C@H]([C@@H]([C@H](C4=CC=C(C=C4)O)O)O)NC2=O)=O)O)=O)O)(NC(CCCCCCCC[C@H](C[C@H](CC)C)C)=O)[H])=O)[H]
Compound: tarocin A
SMILES: N1(C(O[C@@H]([C@@H]1C)C2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F)=O)C(=O)CC=3C4=C(C=CC=C4)C=CC3
Compound: tarocin B
SMILES: [C@@]12(C([C@H](CC1)C[C@H]2NC(CCN3C(=NC4=C3C=CC=C4)C5CCCCC5)=O)(C)C)C
Compound: tarocin A1
SMILES: N1(C(O[C@@H]([C@@H]1C)C2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F)=O)C(=O)CCC=3C4=C(C=NC3)C=CC=C4
Compound: tarocin A2
SMILES: N1(C(O[C@@H]([C@@H]1C)C2=CC(=CC=C2)C(F)(F)F)=O)C(=O)NCC=3C4=C(C=NC3)C=CC=C4
Compound: 5-(beta-D-glucosylmethyl)cytosine
SMILES: [C@@H]1([C@@H]([C@H](O[C@H]([C@@H]1O)OCC2=CNC(N=C2N)=O)CO)O)O
Compound: 18-oxoresolvin E1
SMILES: C(\[C@H](CCCC(O)=O)O)=C\C=C\C=C\[C@@H](C/C=C\C=C\C(CC)=O)O
Compound: (R)-1,2-di-O-dodecanylglycero-3-glutaric acid 6'-methylresorufin ester
SMILES: [C@@H](OCCCCCCCCCCCC)(COCCCCCCCCCCCC)COC(CCCC(OC=1C(=C2C(=CC1)N=C3C(O2)=CC(C=C3)=O)C)=O)=O
Compound: N(6)-(2-carboxyethyl)-L-lysine
SMILES: C(=O)([C@@H](N)CCCCNCCC(O)=O)O
Compound: biliatresone
SMILES: C1(=CC2=C(C(=C1C(=O)C(=C)C=3C=CC=CC3O)OC)OCO2)OC
Compound: GDP-4-amino-3,4,6-trideoxy-alpha-D-threo-hex-3-enopyranose(2-)
SMILES: N1(C2=C(C(NC(=N2)N)=O)N=C1)[C@@H]3O[C@H](COP(OP(O[C@@H]4[C@H](C=C([C@H](O4)C)N)O)([O-])=O)([O-])=O)[C@H]([C@H]3O)O
Compound: GDP-(2S,3S,6R)-3-hydroxy-5-imino-6-methyloxane(1-)
SMILES: N1(C2=C(C(NC(=N2)N)=O)N=C1)[C@@H]3O[C@H](COP(OP(O[C@@H]4[C@H](CC([C@H](O4)C)=[NH2+])O)([O-])=O)([O-])=O)[C@H]([C@H]3O)O
Compound: phosphinomethylisomalate(3-)
SMILES: C(C(CP([O-])=O)C([O-])=O)(C([O-])=O)O
Compound: 2-(phosphinatomethylidene)succinate(3-)
SMILES: C(/C(=C/P([O-])=O)/C([O-])=O)C([O-])=O
Compound: 1-hexadecanoyl-2-[(5Z,8Z,10E,12S,14Z)-12-hydroxyicosatetraenoyl]-sn-glycero-3-phosphocholine
SMILES: C(C[N+](C)(C)C)OP(=O)([O-])OC[C@H](OC(CCC/C=C\C\C=C/C=C/[C@H](C/C=C\CCCCC)O)=O)COC(=O)CCCCCCCCCCCCCCC
Compound: 1-hexadecanoyl-2-[(5S,6E,8Z,11Z,14Z)-5-hydroxyicosatetraenoyl]-sn-glycero-3-phosphocholine
SMILES: C(C[N+](C)(C)C)OP(=O)([O-])OC[C@H](OC(CCC[C@@H](/C=C/C=C\C/C=C\C/C=C\CCCCC)O)=O)COC(=O)CCCCCCCCCCCCCCC
Compound: N(alpha)-acetyl-N(tele)-(1,4-dihydroxynonan-3-yl)-L-histidine
SMILES: N=1C(C[C@@H](C(=O)O)NC(=O)C)=CN(C1)C(C(CCCCC)O)CCO
Compound: 1-[(9Z)-hexadecenyl]-2-acetyl-sn-glycero-3-phosphocholine
SMILES: C(C[N+](C)(C)C)OP(=O)([O-])OC[C@H](OC(=O)C)COCCCCCCCC/C=C\CCCCCC
Compound: 1-[(9Z)-hexadecenoyl]-2-acetyl-sn-glycero-3-phosphocholine
SMILES: C(C[N+](C)(C)C)OP(=O)([O-])OC[C@H](OC(=O)C)COC(CCCCCCC/C=C\CCCCCC)=O
Compound: 1-heptadecanoyl-2-[(9Z,12Z,15Z)-octadecatrienoyl]-sn-glycero-3-phosphocholine
SMILES: C(C[N+](C)(C)C)OP(=O)([O-])OC[C@H](OC(CCCCCCC/C=C\C/C=C\C/C=C\CC)=O)COC(CCCCCCCCCCCCCCCC)=O
Compound: 1-hexadecanoyl-2-(9,10-epoxyoctadecanoyl)-sn-glycero-3-phosphocholine
SMILES: C(OP(=O)(OCC[N+](C)(C)C)[O-])[C@@H](COC(CCCCCCCCCCCCCCC)=O)OC(CCCCCCCC1C(CCCCCCCC)O1)=O
Compound: 1-[(11Z,14Z)-icosadienoyl]-2-[(4Z,7Z,10Z,13Z,16Z)-docosapentaenoyl]-sn-glycero-3-phosphoethanolamine
SMILES: C(OP(=O)(OCCN)O)[C@@H](COC(CCCCCCCCC/C=C\C/C=C\CCCCC)=O)OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC
Compound: 1,2-bis-[(9Z,11Z)-octadecadienoyl]-sn-glycero-3-phosphoethanolamine
SMILES: O(C(=O)CCCCCCC/C=C\C=C/CCCCCC)C[C@H](COP(=O)(OCCN)O)OC(=O)CCCCCCC/C=C\C=C/CCCCCC
Compound: S-(1,4-dihydroxynonan-3-yl)-L-cysteine
SMILES: C([C@H](CSC(C(CCCCC)O)CCO)N)(=O)O
Compound: 1-octadecanoyl-2-[(4Z,7Z,10Z,13Z,16Z)-docosapentaenoyl]-sn-glycero-3-phosphoethanolamine
SMILES: O(C(=O)CCCCCCCCCCCCCCCCC)C[C@H](COP(=O)(OCCN)O)OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC
Compound: 8,11,14-icosatrien-5-ynoic acid
SMILES: OC(=O)CCCC#CCC=CCC=CCC=CCCCCC
Compound: 1-methyl-2-hexadecanoyl-sn-glycero-3-phosphocholine
SMILES: C(OP(=O)(OCC[N+](C)(C)C)[O-])[C@@H](COC)OC(CCCCCCCCCCCCCCC)=O
Compound: CFTRinh-172
SMILES: C1(N(C(SC1=CC=2C=CC(=CC2)C(=O)O)=S)C=3C=CC=C(C3)C(F)(F)F)=O
Compound: 1-pentadecyl-2-acetyl-sn-glycero-3-phosphocholine
SMILES: C(C[N+](C)(C)C)OP(=O)([O-])OC[C@H](OC(=O)C)COCCCCCCCCCCCCCCC
Compound: 1-hexadecyl-2-formyl-sn-glycero-3-phosphocholine
SMILES: C(C[N+](C)(C)C)OP(=O)([O-])OC[C@H](OC(=O)[H])COCCCCCCCCCCCCCCCC
Compound: 1-hexadecanoyl-2-methyl-sn-glycero-3-phosphocholine
SMILES: C(C[N+](C)(C)C)OP(=O)([O-])OC[C@H](OC)COC(CCCCCCCCCCCCCCC)=O
Compound: 1-icosanoyl-sn-glycero-3-phosphoethanolamine
SMILES: C(CN)OP(=O)(O)OC[C@H](O)COC(CCCCCCCCCCCCCCCCCCC)=O
Compound: 2-icosanoyl-sn-glycero-3-phosphoethanolamine
SMILES: C(CN)OP(=O)(O)OC[C@H](OC(CCCCCCCCCCCCCCCCCCC)=O)CO
Compound: 2-[(11Z,14Z)-icosadienoyl]-sn-glycero-3-phosphoethanolamine
SMILES: C(OP(=O)(OCCN)O)[C@@H](CO)OC(CCCCCCCCC/C=C\C/C=C\CCCCC)=O
Compound: 7,10,13,16-docosatetraenoic acid
SMILES: OC(=O)CCCCCC=CCC=CCC=CCC=CCCCCC
Compound: 1-O-(alpha-D-glucosyl)-29-keto-(3R,31R)-dotriacontanetriol
SMILES: [C@H]1([C@H](O)[C@@H](O)[C@H](O)[C@H](O1)CO)OCC[C@@H](CCCCCCCCCCCCCCCCCCCCCCCCCC(C[C@@H](C)O)=O)O
Compound: N-oleoylthreonine
SMILES: C(CCCCCCC/C=C\CCCCCCCC)(N[C@H](C(O)=O)[C@H](O)C)=O
Compound: quercetin-3'-glucuronide
SMILES: C=1C(=CC(=C2C1OC(C(C2=O)O)C3=CC(=C(C=C3)O)OC4C(C(C(C(O4)C(O)=O)O)O)O)O)O
Compound: 4-[(2-hydroxyethoxy)carbonyl]benzoate
SMILES: C=1C=C(C=CC1C(=O)OCCO)C(=O)[O-]
Compound: (2Z,4S,5R)-2-amino-4,5,6-trihydroxyhex-2-enoic acid zwitterion
SMILES: C(=O)(/C(/[NH3+])=C/[C@H](O)[C@H](O)CO)[O-]
Compound: (4S,5R)-4,5,6-trihydroxy-2-iminohexanoic acid zwitterion
SMILES: C(=O)(C(=[NH2+])C[C@H](O)[C@H](O)CO)[O-]
Compound: (S)-demethyl-4-deoxygadusol(1-)
SMILES: OC[C@]1(O)CC([O-])=C(O)C(=O)C1
Compound: shinorine
SMILES: C/1(\C[C@@](CC(=C1OC)NCC(O)=O)(CO)O)=N\[C@@H](CO)C(O)=O
Compound: xibornol
SMILES: [C@]12(CC[C@@](C1(C)C)(C[C@H]2C3=C(C=C(C(=C3)C)C)O)[H])C
Compound: furagin
SMILES: N1(CC(NC1=O)=O)N=CC=CC=2OC(=CC2)[N+]([O-])=O
Compound: rosoxacin
SMILES: C1(C=2C=CC(=CC2N(C=C1C(=O)O)CC)C3=CC=NC=C3)=O
Compound: garenoxacin
SMILES: C1(C=2C=CC(=C(C2N(C=C1C(=O)O)C3CC3)OC(F)F)C4=CC5=C(C=C4)[C@H](NC5)C)=O
Compound: 2-epi-valiolone
SMILES: [C@H]1(C(C[C@]([C@H]([C@@H]1O)O)(O)CO)=O)O
Compound: S-(1-hydroxy-2-methylbut-3-en-2-yl)glutathione(1-)
SMILES: [NH3+][C@@H](CCC(=O)N[C@@H](CSC(C=C)(CO)C)C(=O)NCC(=O)[O-])C(=O)[O-]
Compound: flurithromycin
SMILES: [C@H]1(O[C@H]2[C@@H]([C@H](C[C@H](O2)C)N(C)C)O)[C@@](C)(C[C@@](C)(C(=O)[C@H](C)[C@@H](O)[C@]([C@H](OC([C@@H]([C@H]([C@@H]1C)O[C@H]3C[C@]([C@H]([C@@H](O3)C)O)(OC)C)C)=O)CC)(C)O)F)O
Compound: keto-L-sorbose
SMILES: OC[C@H](O)[C@@H](O)[C@H](O)C(=O)CO
Compound: (3R)-3,4-epoxy-3-methylbut-1-ene
SMILES: C1[C@](C=C)(C)O1
Compound: sulfaperin
SMILES: C=1(C=CC(=CC1)N)S(NC=2N=CC(=CN2)C)(=O)=O
Compound: sulfathiourea
SMILES: C=1(C=CC(=CC1)N)S(NC(N)=S)(=O)=O
Compound: coproporphyrin III(4-)
SMILES: C1=2NC(C=C3N=C(C=C4NC(=CC5=NC(=C1)C(=C5CCC(=O)[O-])C)C(=C4C)CCC(=O)[O-])C(=C3C)CCC(=O)[O-])=C(C2C)CCC(=O)[O-]
Compound: brodimoprim
SMILES: C=1(C=C(C(=C(C1)OC)Br)OC)CC=2C(=NC(=NC2)N)N
Compound: cefcapene
SMILES: C=1(N2[C@](SCC1COC(N)=O)([C@@](C2=O)(NC(/C(=C\CC)/C=3N=C(SC3)N)=O)[H])[H])C(=O)O
Compound: cefatrizine
SMILES: N=1NC=C(N1)SCC2=C(N3[C@](SC2)([C@@](C3=O)(NC([C@H](N)C=4C=CC(=CC4)O)=O)[H])[H])C(=O)O
Compound: cefazedone
SMILES: S(CC1=C(N2[C@](SC1)([C@@](C2=O)(NC(CN3C=C(C(C(=C3)Cl)=O)Cl)=O)[H])[H])C(=O)O)C=4SC(=NN4)C
Compound: clometocillin
SMILES: C=1(C(=CC=C(C1)C(C(N[C@]2([C@@]3(N(C2=O)[C@](C(S3)(C)C)(C(O)=O)[H])[H])[H])=O)OC)Cl)Cl
Compound: penamecillin
SMILES: C=1C=CC=C(C1)CC(N[C@]2([C@@]3(N(C2=O)[C@](C(S3)(C)C)(C(OCOC(=O)C)=O)[H])[H])[H])=O
Compound: 4-[(2-hydroxyethoxy)carbonyl]benzoic acid
SMILES: C=1C=C(C=CC1C(=O)OCCO)C(=O)O
Compound: 2-tetradecanoyl-sn-glycero-3-phosphocholine
SMILES: OC[C@@H](OC(CCCCCCCCCCCCC)=O)COP(=O)([O-])OCC[N+](C)(C)C
Compound: 2-hexadecanoyl-sn-glycero-3-phosphoethanolamine
SMILES: P(OC[C@@H](CO)OC(CCCCCCCCCCCCCCC)=O)(=O)(OCCN)O
Compound: 2-amino-1,3,4,5-icosanetetrol
SMILES: C(CCCCCCCCCCCC(C(C(C(N)CO)O)O)O)CCC
Compound: 2-amino-1,3,4-tetradecanetriol
SMILES: C(CCCCCCCCC(C(C(N)CO)O)O)C
Compound: 5-[(2-cyclopropyl-7,8-dimethoxy-2H-chromen-5-yl)methyl]pyrimidine-2,4-diamine
SMILES: C=1(C(=CN=C(N1)N)CC=2C=3C=CC(OC3C(=C(C2)OC)OC)C4CC4)N
Compound: (R)-iclaprim
SMILES: C=1(C(=CN=C(N1)N)CC=2C=3C=C[C@](OC3C(=C(C2)OC)OC)(C4CC4)[H])N
Compound: (S)-iclaprim
SMILES: C=1(C(=CN=C(N1)N)CC=2C=3C=C[C@@](OC3C(=C(C2)OC)OC)(C4CC4)[H])N
Compound: 6-C-(alpha-L-arabinosyl)-8-C-(beta-L-arabinosyl)apigenin
SMILES: C=1(C(=C(C2=C(C1[C@@H]3[C@@H]([C@@H]([C@H](CO3)O)O)O)OC(=CC2=O)C4=CC=C(C=C4)O)O)[C@H]5[C@@H]([C@@H]([C@H](CO5)O)O)O)O
Compound: tioxazafen
SMILES: O1N=C(N=C1C=2SC=CC2)C3=CC=CC=C3
Compound: C-pentosyl-apigenin O-feruloylhexoside
SMILES: C1(OC2OC(C(C(C2O)O)OC(/C=C/C=3C=C(C(=CC3)O)OC)=O)CO)=CC(=C4C(OC(=CC4=O)C5=CC=C(O)C(=C5)C6OC(O)C(C6CO)O)=C1)O
Compound: 6-C-(alpha-L-arabinosyl)-8-C-(beta-L-arabinosyl)chrysoeriol
SMILES: C=1(C(=C(C(=C2C1OC(=CC2=O)C3=CC=C(C(=C3)OC)O)O)[C@@H]4OC[C@@H]([C@@H]([C@H]4O)O)O)O)[C@H]5OC[C@@H]([C@@H]([C@H]5O)O)O
Compound: CMP-5'-phosphonoformic acid
SMILES: O=P(OP(C(O)=O)(=O)O)(O)OC[C@H]1O[C@@H](N2C(N=C(C=C2)N)=O)[C@@H]([C@@H]1O)O
Compound: chrysoeriol C-glucoside
SMILES: C=1(C(=CC(=C2C1OC(=CC2=O)C3=CC=C(C(=C3)OC)O)O)O)C4OC([C@@H]([C@@H]([C@H]4O)O)O)CO
Compound: chrysoeriol C-hexoside-C-pentoside
SMILES: C=1(C(=CC(=C2C1OC(=CC2=O)C3=CC(=C(C(=C3)OC)O)C4OC(O)C(C4CO)O)O)O)C5OC(C(C(C5O)O)O)CO
Compound: dodecyldimethylamine N-oxide
SMILES: C(CCCCCCCC)CCC[N+](C)([O-])C
Compound: (1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl){4-[(6-methoxypyridazin-3-yl)sulfamoyl]anilino}methanesulfonic acid
SMILES: C=1(C=CC(=CC1)NC(S(O)(=O)=O)C=2C(N(N(C2C)C)C=3C=CC=CC3)=O)S(NC=4C=CC(=NN4)OC)(=O)=O
Compound: (R)-sulfamazone
SMILES: C=1(C=CC(=CC1)N[C@H](S(O)(=O)=O)C=2C(N(N(C2C)C)C=3C=CC=CC3)=O)S(NC=4C=CC(=NN4)OC)(=O)=O
Compound: (S)-sulfamazone
SMILES: C=1(C=CC(=CC1)N[C@@H](S(O)(=O)=O)C=2C(N(N(C2C)C)C=3C=CC=CC3)=O)S(NC=4C=CC(=NN4)OC)(=O)=O
Compound: (8S)-3',8-cyclo-7,8-dihydroguanosine 5'-triphosphate(4-)
SMILES: N1C(C2=C(N=C1N)N3[C@](N2)([C@]4([C@H]([C@H]3O[C@@H]4COP(=O)(OP(=O)(OP(=O)([O-])[O-])[O-])[O-])O)O)[H])=O
Compound: D-erythrulose 1-phosphate(2-)
SMILES: OC[C@H](C(COP([O-])([O-])=O)=O)O
Compound: tricin 7-O-(6''-O-malonyl)-beta-D-glucopyranoside
SMILES: C12=CC(=CC(=C2C(C=C(O1)C=3C=C(C(=C(C3)OC)O)OC)=O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)CC(O)=O)O)O)O
Compound: tricin 4'-O-(erythro-beta-guaiacylglyceryl) ether 7''-O-beta-D-glucopyranoside
SMILES: C1=2C(C=C(OC1=CC(=CC2O)O)C=3C=C(OC)C(=C(C3)OC)O[C@H]([C@@H](C4=CC(OC)=C(C=C4)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)CO)=O
Compound: tricin 4'-O-(erythro-beta-guaiacylglyceryl) ether 9''-O-beta-D-glucopyranoside
SMILES: C1=2C(C=C(OC1=CC(=CC2O)O)C=3C=C(OC)C(=C(C3)OC)O[C@H]([C@@H](C4=CC(OC)=C(C=C4)O)O)CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)=O
Compound: tricin 4'-O-(threo-beta-guaiacylglyceryl) ether 7-O-beta-D-glucopyranoside
SMILES: C1=2C(C=C(OC1=CC(=CC2O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C=4C=C(OC)C(=C(C4)OC)O[C@H]([C@H](C5=CC(OC)=C(C=C5)O)O)CO)=O
Compound: tricin 5-O-beta-D-glucoside
SMILES: COC=1C=C(C=C(C1O)OC)C2=CC(C3=C(C=C(C=C3O2)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)=O
Compound: tricin 7-O-beta-D-glucoside
SMILES: COC=1C=C(C=C(C1O)OC)C2=CC(C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)=O
Compound: tricin 7-O-neohesperidoside
SMILES: [C@H]1(O[C@H]([C@@H]([C@H]([C@H]1O)O)O)C)O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2O)O)CO)OC3=CC4=C(C(C=C(O4)C5=CC(=C(C(=C5)OC)O)OC)=O)C(=C3)O
Compound: indole-5-carboxylic acid
SMILES: O=C(O)C=1C=CC=2NC=CC2C1
Compound: isoorientin 2''-O-glucoside
SMILES: C1=2C(OC(=CC1=O)C3=CC(=C(C=C3)O)O)=CC(=C(C2O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@@H](CO)O5)O)O)O)O
Compound: 2-hydroxyisobutanoyl-CoA(4-)
SMILES: [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)C(C)(C)O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O
Compound: vibsanin B
SMILES: C1=CC(C(=CC[C@@](C=C[C@]([C@@]1(O)C)(OC(=O)C=C(C)C)[H])(CCC=C(C)C)C)CO)=O
Compound: indolmycenate
SMILES: C12=CC=CC=C1C(=CN2)[C@H]([C@H](O)C(=O)[O-])C
Compound: xestospongin C
SMILES: [C@@]12(N3CC[C@H](O1)CCCCCC[C@H]4[C@@]5(O[C@H](CCCCCC[C@H]2CCC3)CCN5CCC4)[H])[H]
Compound: Ro 5-3335
SMILES: C12=CC=C(C=C1C(=NCC(N2)=O)C=3NC=CC3)Cl
Compound: luzindole
SMILES: C1=C2NC(=C(C2=CC=C1)CCNC(=O)C)CC=3C=CC=CC3
Compound: isoorientin 7,3'-dimethyl ether
SMILES: C1=2C(OC(=CC1=O)C3=CC=C(C(=C3)OC)O)=CC(=C(C2O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC
Compound: (S)-SKF 38393
SMILES: C1CNC[C@H](C2=C1C=C(C(=C2)O)O)C3=CC=CC=C3
Compound: S-(2-carboxy-2-methylbut-3-en-2-yl)glutathione(2-)
SMILES: [NH3+][C@@H](CCC(=O)N[C@@H](CSC(C=C)(C([O-])=O)C)C(=O)NCC(=O)[O-])C(=O)[O-]
Compound: S-(2-methyl-1-oxobut-3-en-2-yl)glutathione(1-)
SMILES: [NH3+][C@@H](CCC(=O)N[C@@H](CSC(C=C)(C([H])=O)C)C(=O)NCC(=O)[O-])C(=O)[O-]
Compound: (R)-SKF 38393
SMILES: OC1=CC2=C(C=C1O)[C@H](CNCC2)C1=CC=CC=C1
Compound: 1-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol
SMILES: C1CNCC(C2=C1C=C(C(=C2)O)O)C3=CC=CC=C3
Compound: (S)-SKF 38393 hydrobromide
SMILES: Br.C1CNC[C@H](C2=C1C=C(C(=C2)O)O)C3=CC=CC=C3
Compound: (R)-SKF 38393 hydrobromide
SMILES: Br.C1CNC[C@@H](C2=C1C=C(C(=C2)O)O)C3=CC=CC=C3
Compound: (R)-SKF 38393(1+)
SMILES: C1C[NH2+]C[C@@H](C2=C1C=C(C(=C2)O)O)C3=CC=CC=C3
Compound: (S)-SKF 38393(1+)
SMILES: C1C[NH2+]C[C@H](C2=C1C=C(C(=C2)O)O)C3=CC=CC=C3
Compound: thymidine dimer
SMILES: C12N(C(NC(C1(C)C3(C2N(C(NC3=O)=O)[C@@H]4O[C@@H]([C@H](C4)O)CO)C)=O)=O)[C@@H]5O[C@@H]([C@H](C5)O)CO
Compound: thymidine 5'-monophosphate dimer
SMILES: C12N(C(NC(C1(C)C3(C2N(C(NC3=O)=O)[C@@H]4O[C@@H]([C@H](C4)O)COP(=O)(O)O)C)=O)=O)[C@@H]5O[C@@H]([C@H](C5)O)COP(=O)(O)O
Compound: 4a,4b-dimethylhexahydro-1,3,6,8-tetraazabiphenylene-2,4,5,7-tetrone
SMILES: C12NC(NC(C1(C)C3(C2NC(NC3=O)=O)C)=O)=O
Compound: 8,5'-cyclo-2'-deoxyadenosine
SMILES: [C@H]12N3C=4N=CN=C(C4N=C3[C@H]([C@]([C@H](C1)O)(O2)[H])O)N
Compound: 8,5'-cyclo-2'-deoxyadenosine monophosphate
SMILES: [C@H]12N3C=4N=CN=C(C4N=C3[C@H]([C@]([C@H](C1)O)(O2)[H])OP(O)(O)=O)N
Compound: 8,5'-cyclo-2'-deoxyguanosine
SMILES: [C@H]12N3C=4N=C(NC(C4N=C3[C@H]([C@]([C@H](C1)O)(O2)[H])O)=O)N
Compound: 8,5'-cyclo-2'-deoxyguanosine monophosphate
SMILES: [C@H]12N3C=4N=C(NC(C4N=C3[C@H]([C@]([C@H](C1)O)(O2)[H])OP(O)(O)=O)=O)N
Compound: 1,2-di-[(9Z)-hexadecenoyl]glycerol
SMILES: O(C(CO)COC(CCCCCCC/C=C\CCCCCC)=O)C(CCCCCCC/C=C\CCCCCC)=O
Compound: isoscoparin 2''-O-[6-(E)-feruloylglucoside]
SMILES: O([C@H]1[C@@H]([C@H]([C@@H]([C@@H](COC(=O)/C=C/C2=CC(=C(C=C2)O)OC)O1)O)O)O)[C@@H]3[C@H]([C@@H]([C@H](O[C@H]3C4=C(C=C5C(=C4O)C(C=C(O5)C6=CC=C(C(=C6)OC)O)=O)O)CO)O)O
Compound: 1,2-di-[(11Z)-octadecenoyl]glycerol
SMILES: O(C(CO)COC(CCCCCCCCC/C=C\CCCCCC)=O)C(CCCCCCCCC/C=C\CCCCCC)=O
Compound: dAp-dAp
SMILES: O(C[C@H]1O[C@H](C[C@@H]1O)N2C=NC=3C(=NC=NC32)N)P(O[C@@H]4[C@H](O[C@H](C4)N5C=NC=6C(=NC=NC65)N)COP(=O)(O)O)(=O)O
Compound: luteolin 6-C-[beta-D-glucosyl-(1->2)-alpha-L-arabinoside]
SMILES: C1=2C(OC(=CC1=O)C3=CC(=C(C=C3)O)O)=CC(=C(C2O)[C@H]4[C@@H]([C@H]([C@H](CO4)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@@H](CO)O5)O)O)O)O
Compound: 5',6'-diamino-1,3'-bis(2-deoxy-beta-D-erythro-pentofuranosyl)-4',5'-dihydro[4,4'-bipyrimidine]-2,2'(1H,3'H)-dione
SMILES: C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)C3N([C@@H]4O[C@@H]([C@H](C4)O)CO)C(N=C(C3N)N)=O)CO)O
Compound: 7-amido-7-deazaguanosine
SMILES: N1C(=NC2=C(C1=O)C(=CN2[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)C(N)=O)N
Compound: sterebin L
SMILES: C1([C@]2([C@](CCC1)([C@H]([C@@]([C@H]([C@@H]2O)O)(O)C)/C=C/C(=C\COC)/C)C)[H])(C)C
Compound: swertisin
SMILES: O1[C@@H](C2=C(O)C3=C(OC(=CC3=O)C4=CC=C(O)C=C4)C=C2OC)[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
Compound: sodium dodecanoate
SMILES: C(CCCCCCCC)CCC([O-])=O.[Na+]
Compound: meldonium
SMILES: [N+](NCCC([O-])=O)(C)(C)C
Compound: 2-methylpropane-1,2-diol
SMILES: OCC(C)(O)C
Compound: 2-hydroxy-2-methylpropanal
SMILES: [H]C(C(C)(O)C)=O
Compound: 2,4-didehydro-3-deoxy-L-rhamnonate
SMILES: [O-]C(C(CC([C@H](C)O)=O)=O)=O
Compound: D-erythritol 1-phosphate(2-)
SMILES: P(OC[C@@H]([C@@H](CO)O)O)([O-])(=O)[O-]
Compound: PR-39
SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N1CCC[C@H]1C(O)=O
Compound: 680C91
SMILES: C=1(C=CC2=C(C1)NC=C2/C=C/C=3C=NC=CC3)F
Compound: diethyl (1-{[(2-chloroethyl)(nitroso)carbamoyl]amino}ethyl)phosphonate
SMILES: C(NC(P(=O)(OCC)OCC)C)(N(N=O)CCCl)=O
Compound: (R)-fotemustine
SMILES: C(N[C@H](P(=O)(OCC)OCC)C)(N(N=O)CCCl)=O
Compound: (S)-fotemustine
SMILES: C(N[C@@H](P(=O)(OCC)OCC)C)(N(N=O)CCCl)=O
Compound: terretonin
SMILES: C1CC(C(C=2[C@@]1([C@]3([C@](C(C2O)=O)([C@@]4([C@@](C(C3)=C)(C([C@](OC4=O)(C(OC)=O)C)=O)C)[H])C)O)C)(C)C)=O
Compound: 3,5-dimethylorsellinate
SMILES: C=1(C(=C(C(=C(C1C)O)C(=O)[O-])C)C)O
Compound: (3R)-farnesyl-2,3,5-trimethyl-6-oxido-4-oxocyclohexa-1,5-diene-1-carboxylate
SMILES: C1([C@@](C(=C(C(=C1C)[O-])C(=O)[O-])C)(C/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)C)=O
Compound: tricin 4'-O-(erythro-beta-guaiacylglyceryl) ether 7-O-beta-D-glucopyranoside
SMILES: C1=2C(C=C(OC1=CC(=CC2O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C=4C=C(OC)C(=C(C4)OC)O[C@H]([C@@H](C5=CC(OC)=C(C=C5)O)O)CO)=O
Compound: N-{5-[2-{4-[2-(dimethylamino)ethoxy]phenyl}-4-(pyridin-4-yl)-1H-imidazol-5-yl]-2,3-dihydro-1H-inden-1-ylidene}hydroxylamine
SMILES: N(=C1CCC2=C1C=CC(=C2)C=3N=C(NC3C=4C=CN=CC4)C5=CC=C(C=C5)OCCN(C)C)O
Compound: (E)-SB-590885
SMILES: C/1CC2=C(\C1=N\O)C=CC(=C2)C=3N=C(NC3C=4C=CN=CC4)C5=CC=C(C=C5)OCCN(C)C
Compound: alpha-L-Rhap-(1->3)-beta-D-Glcp-(1->4)-alpha-D-GlcpO[CH2]5NH2
SMILES: O([C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)C)O)O)O)O)[C@H]3[C@@H]([C@H]([C@H](O[C@@H]3CO)OCCCCCN)O)O
Compound: calpastatin peptide Ac 184-210
SMILES: C(=O)(C)N[C@H](C(=O)N1[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(N[C@@H](C(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N2[C@H](C(=O)N3[C@H](C(=O)N[C@H](C(=O)N[C@H](C(N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N)C)CC(C)C)CC(C)C)CCC(O)=O)CCCNC(=N)N)=O)CC=4C=CC(O)=CC4)CCCCN)CCC3)CCC2)[C@@H](C)CC)[C@H](O)C)=O)CCC(O)=O)CCCNC(=N)N)CCCCN)CC(C)C)CCC(=O)O)CCC(O)=O)[C@@H](C)CC)CC=5C=CC(=CC5)O)[C@H](O)C)CO)CO)CCSC)CCC1)CC(=O)O
Compound: alpha-L-Rhap-(1->3)-beta-D-GlcpO[CH2]5NH2
SMILES: [C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)C)O)O)O)O)OCCCCCN
Compound: O-pentadecanoylcarnitine
SMILES: C(OC(CCCCCCCCCCCCCC)=O)(C[N+](C)(C)C)CC(=O)[O-]
Compound: O-heptadecanoylcarnitine
SMILES: C(OC(CCCCCCCCCCCCCCCC)=O)(C[N+](C)(C)C)CC(=O)[O-]
Compound: 8-epi-prostaglandin E2
SMILES: C(\[C@H]1[C@@H](CC([C@H]1C/C=C\CCCC(O)=O)=O)O)=C/[C@H](CCCCC)O
Compound: 11-HEPE
SMILES: C(\CC)=C\C/C=C\C=C\C(C/C=C\C/C=C\CCCC(=O)O)O
Compound: 5-aminopentyl alpha-L-rhamnoside
SMILES: O([C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O)O)CCCCCN
Compound: alpha-D-Glcp-(1->2)-alpha-D-GlcpO[CH2]5NH2
SMILES: [C@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)OCCCCCN
Compound: beta-D-Glcp-(1->4)-alpha-D-Glcp-(1->2)-alpha-D-GlcpO[CH2]5NH2
SMILES: [C@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)OCCCCCN
Compound: beta-D-Galp-(1->4)-[alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)]-alpha-D-ManpO[CH2]5NH2
SMILES: [C@H]1([C@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OCCCCCN
Compound: N-arachidonoylethanolamine phosphate(2-)
SMILES: N(CCOP([O-])(=O)[O-])C(CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O
Compound: (R)-imazamox(1-)
SMILES: C1(=NC=C(C=C1C(=O)[O-])COC)C2=NC([C@@](N2)(C)C(C)C)=O
Compound: violacein
SMILES: OC1=CC=C2NC=C(C3=C\C(C(=O)N3)=C3/C(=O)NC4=CC=CC=C34)C2=C1
Compound: deoxyviolacein
SMILES: O=C1NC(=C\C1=C1/C(=O)NC2=CC=CC=C12)C1=CNC2=CC=CC=C12
Compound: proviolacein
SMILES: OC=1C=C2C(C3=NC(C(C=4C=5C(NC4)=CC=CC5)=C3)=O)=CNC2=CC1
Compound: nocardicin G zwitterion
SMILES: [C@H]1(C(N(C1)[C@H](C=2C=CC(=CC2)O)C(=O)[O-])=O)NC([C@@H](C3=CC=C(C=C3)O)[NH3+])=O
Compound: isonocardicin C dizwitterion
SMILES: [C@H]1(C(N(C1)[C@H](C=2C=CC(=CC2)O)C(=O)[O-])=O)NC([C@@H](C3=CC=C(C=C3)OCC[C@@H](C([O-])=O)[NH3+])[NH3+])=O
Compound: ethylenediaminetriacetate(2-)
SMILES: O=C([O-])C[NH+](CC(=O)[O-])CCNCC(=O)[O-]
Compound: ethylenediaminediacetate(1-)
SMILES: [NH2+](CC([O-])=O)CCNCC([O-])=O
Compound: salubrinal
SMILES: C=1C=2C(C(=CC1)NC(NC(NC(/C=C/C=3C=CC=CC3)=O)C(Cl)(Cl)Cl)=S)=NC=CC2
Compound: 1-pentadecanoyl-sn-glycero-3-phosphocholine
SMILES: O(P(=O)(OCC[N+](C)(C)C)[O-])C[C@H](O)COC(CCCCCCCCCCCCCC)=O
Compound: N-hydroxy-2-methylpropanamine
SMILES: CC(CNO)C
Compound: (E)-3-(indol-3-yl)acrylate(1-)
SMILES: C1(=CNC2=C1C=CC=C2)\C=C\C(=O)[O-]
Compound: validamine 7-phosphate
SMILES: C1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1COP(O)(=O)O)O)O)O)N
Compound: glycosmisate
SMILES: C1=C(C=C2C(=C1OC)O[C@H]([C@@H]2CO)C3=CC=C(C(=C3)OC)O)/C=C/C([O-])=O
Compound: (-)-DCA-CL(1-)
SMILES: C1=C(C=C2C(=C1OC)O[C@H]([C@@H]2C=O)C3=CC=C(C(=C3)OC)O)/C=C/C([O-])=O
Compound: (-)-DCA-CC(2-)
SMILES: C1=C(C=C2C(=C1OC)O[C@H]([C@@H]2C(=O)[O-])C3=CC=C(C(=C3)OC)O)/C=C/C([O-])=O
Compound: (+)-DCA-CC(2-)
SMILES: C1=C(C=C2C(=C1OC)O[C@@H]([C@H]2C(=O)[O-])C3=CC=C(C(=C3)OC)O)/C=C/C([O-])=O
Compound: (+)-DCA-CL(1-)
SMILES: C1=C(C=C2C(=C1OC)O[C@@H]([C@H]2C=O)C3=CC=C(C(=C3)OC)O)/C=C/C([O-])=O
Compound: ent-glycosmisate
SMILES: C1=C(C=C2C(=C1OC)O[C@@H]([C@H]2CO)C3=CC=C(C(=C3)OC)O)/C=C/C([O-])=O
Compound: validoxylamine A 7'-phosphate
SMILES: C1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1COP(O)(=O)O)O)O)O)N[C@@H]2[C@@H]([C@H]([C@@H](C(=C2)CO)O)O)O
Compound: validoxylamine A
SMILES: C1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1CO)O)O)O)N[C@@H]2[C@@H]([C@H]([C@@H](C(=C2)CO)O)O)O
Compound: (5E)-tetradecenoyl-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)CCC/C=C/CCCCCCCC)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O
Compound: (2E,5E)-tetradecadienoyl-CoA(4-)
SMILES: [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)/C=C/C/C=C/CCCCCCCC)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O
Compound: valienone 7-phosphate
SMILES: [C@H]1(C(=CC([C@@H]([C@H]1O)O)=O)COP(O)(=O)O)O
Compound: 1-[4-(3-amino-1H-indazol-4-yl)phenyl]-3-o-tolylurea
SMILES: C=1(C(=CC=CC1)NC(NC=2C=CC(=CC2)C=3C4=C(C=CC3)NN=C4N)=O)C
Compound: nocardicin C dizwitterion
SMILES: [C@H]1(C(N(C1)[C@H](C=2C=CC(=CC2)O)C(=O)[O-])=O)NC([C@@H](C3=CC=C(C=C3)OCC[C@H](C([O-])=O)[NH3+])[NH3+])=O
Compound: validone 7-phosphate
SMILES: [C@H]1([C@H](CC([C@@H]([C@H]1O)O)=O)COP(O)(=O)O)O
Compound: 2-aminobenzoylacetic acid
SMILES: C=1(C(=CC=CC1)N)C(CC(O)=O)=O
Compound: 4-methylpentanoyl-CoA
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)CCC(C)C)=O)=O)O)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O
Compound: 2-aminobenzoylacetyl-CoA
SMILES: [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(CC(C4=CC=CC=C4N)=O)=O)=O)=O)O)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O
Compound: 1,3-bis(p-hydroxyphenyl)pentane-1,4-diene
SMILES: C=1C(=CC=C(C1)O)C(C=C)C=CC2=CC=C(C=C2)O
Compound: GDP-4-amino-3,4,6-trideoxy-alpha-D-threo-hex-3-enopyranose
SMILES: N1(C2=C(C(NC(=N2)N)=O)N=C1)[C@@H]3O[C@H](COP(OP(O[C@@H]4[C@H](C=C([C@H](O4)C)N)O)(O)=O)(O)=O)[C@H]([C@H]3O)O
Compound: (5E)-tetradecenoyl-CoA
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)CCC/C=C/CCCCCCCC)=O)=O)O)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O
Compound: (+)-nyasol
SMILES: C1(=CC=C(C=C1)O)/C=C\[C@H](C=C)C2=CC=C(C=C2)O
Compound: (5E)-tetradecenoyl-L-carnitine
SMILES: O(C(=O)CCC/C=C/CCCCCCCC)[C@H](CC([O-])=O)C[N+](C)(C)C
Compound: (13S,14S)-epoxy-(4Z,7Z,9E,11E,16Z,19Z)-docosahexaenoate
SMILES: C(\C=C\C=C\[C@H]1[C@@H](O1)C/C=C\C/C=C\CC)=C\C/C=C\CCC([O-])=O
Compound: phosphinomethylisomalic acid
SMILES: C(C(CP(O)=O)C(O)=O)(C(O)=O)O