MonarchInit/C3PO huggingface dataset:
Compound: 17alpha-(N-Acetyl-D-glucosaminyl)-estradiol 3-D-glucuronide
SMILES: O([C@H]1C2(C(C3C(CC2)C4=C(CC3)C=C(O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C(O)=O)C=C4)CC1)C)[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6NC(=O)C)CO
Compound: (1R,4R)-1,7,7-Trimethylbicyclo[2.2.1]heptane-2beta-ol 3-(4-hydroxyphenyl)acrylate
SMILES: O([C@@H]1[C@]2(C([C@@](C1)(CC2)[H])(C)C)C)C(=O)/C=C/C3=CC=C(O)C=C3
Compound: Biondinin D
SMILES: O([C@H]1[C@@]2(C([C@](C1)(CC2)[H])(C)C)C)C(=O)/C=C\C3=CC=C(O)C=C3
Compound: 2-Hydroxy-2-[2-oxo-2-[[4-[(3-aminopropyl)amino]butyl]amino]ethyl]-2-[2-oxo-2-[[4-[[3-[(3,4-dihydroxybenzoyl)amino]propyl]amino]butyl]amino]ethyl]acetic acid
SMILES: OC(CC(=O)NCCCCNCCCNC(=O)C1=CC(O)=C(O)C=C1)(CC(=O)NCCCCNCCCN)C(O)=O
Compound: 2-[Hydroxy-[2-hydroxy-3-[(Z)-octadec-9-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium
SMILES: P(OCC[N+](C)(C)C)(OCC(O)COC(=O)CCCCCCC/C=C\CCCCCCCC)(O)=O
Compound: Teleocidin B-1
SMILES: O=C1N[C@@H](CC=2C=3C(NC2)=C4[C@@](CC[C@](C4=CC3N([C@H]1C(C)C)C)(C(C)C)C)(C)C=C)CO
Compound: (1R)-2-Phenylcyclopropan-1-amine
SMILES: N[C@H]1C(C1)C2=CC=CC=C2
Compound: histamine
SMILES: NCCc1c[nH]cn1
Compound: (1R,2S,6S,11S,13R,14R,21R)-7,19,23-Triazahexacyclo[9.9.1.11,13.12,6.07,21.014,19]tricosane
SMILES: N12[C@]3([C@@]4(C[C@@](C[C@@]3(CCC1)[H])([C@@]5(N(C4)CCCC5)[H])[H])[C@]6(N[C@@]2(CCC6)[H])[H])[H]
Compound: 4alpha-Carboxy-stigmasta-7,24(24(1))-dien-3beta-ol
SMILES: O[C@@H]1[C@H]([C@]2([C@@]([C@@]3(C([C@]4([C@@]([C@](CC4)([C@@H](CC/C(/C(C)C)=C/C)C)[H])(CC3)C)[H])=CC2)[H])(CC1)C)[H])C(O)=O
Compound: Vitalboside A
SMILES: O([C@@H]1C([C@]2([C@@]([C@@]3([C@]([C@]4(C([C@]5([C@@](CC4)(CCC(C5)(C)C)C(O)=O)[H])=CC3)C)(CC2)C)[H])(CC1)C)[H])(C)C)[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O)CO
Compound: (20S)-17alpha,20-dihydroxycholesterol
SMILES: [H][C@@]12CC[C@](O)([C@@](C)(O)CCCC(C)C)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@@H](O)CC[C@]12C
Compound: Methyl (1R,12S,20R)-12-ethyl-14-oxa-8,17-diazahexacyclo[10.7.1.01,9.02,7.013,15.017,20]icosa-2,4,6,9-tetraene-10-carboxylate
SMILES: O1C2[C@@]3([C@@]4(N(CC12)CC[C@]45C(NC=6C5=CC=CC6)=C(C3)C(OC)=O)[H])CC
Compound: ZINC100151344
SMILES: O[C@]1([C@@]2(C[C@@]3([C@@]4([C@]([C@@]([C@H](O)CC4)(CO)C)(CC[C@]3(C2)[H])[H])C)CC1)[H])CO
Compound: (1R,2R,3S,6R,10S,11S,13S,14S)-11-(1-Hydroxypropan-2-yl)-3,7,10-trimethyl-15-oxapentacyclo[7.5.1.02,6.07,13.010,14]pentadecane-3,6,9,14-tetrol
SMILES: O1[C@]2([C@@]3(O)[C@]4(C1(O)CC([C@@]3(C[C@H]4C(CO)C)[H])([C@]5(O)[C@]2([C@@](O)(CC5)C)[H])C)C)[H]
Compound: (1S,10R,12R)-5,6,12-Trimethoxy-9-azatetracyclo[7.5.2.01,10.02,7]hexadeca-2,4,6,13-tetraen-4-ol
SMILES: O([C@@H]1C[C@]2(N3CC[C@@]2(C=4C(C3)=C(OC)C(OC)=C(O)C4)C=C1)[H])C
Compound: NeuAc9Ac
SMILES: O1[C@]([C@H](NC(=O)C)[C@@H](O)CC1(O)C(O)=O)([C@H](O)[C@H](O)COC(=O)C)[H]
Compound: 6'-Oxolividamine
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)C=O
Compound: 9-Hydroxy-12-oxo-10(E),15(Z)-octadecadienoic acid
SMILES: OC(CCCCCCCC(O)=O)/C=C/C(=O)CC/C=C\CC
Compound: N-Glycolyl-Muramic Acid
SMILES: O1[C@@H]([C@@H](O)[C@H](O[C@H](C)C(O)=O)[C@@H](NC(=O)CO)C1O)CO
Compound: (1R,9R,12R,13S,14R,16S,18R)-13-Ethyl-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-triene-14,18-diol
SMILES: OC1[C@@]23[C@@](N(C=4C2=CC=CC4)C)(C5N6[C@](C1[C@@](C5)([C@@H]([C@H]6O)CC)[H])(C3)[H])[H]
Compound: (1S,3R,6S,7S,8R,11S,12S,16R)-7,12,16-Trimethyl-15-[(1S)-1-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylic acid
SMILES: O([C@@H]1[C@@]([C@]2([C@@]3([C@@]4(C3)[C@]([C@]5([C@](CC4)(C(CC5)[C@@H]([C@]6(OC(=O)C(=CC6)C)[H])C)C)C)(CC2)[H])CC1)[H])(C)C(O)=O)[C@@H]7O[C@@H]([C@@H](O)[C@H](O)[C@H]7O)CO
Compound: 5''-Phosphoribosylparomamine
SMILES: P(OC[C@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3N)CO)[C@@H](N)C[C@@H](N)[C@@H]2O)[C@H](O)[C@@H]1O)(O)(O)=O
Compound: 2-[(2-Amino-3-methylbutanoyl)amino]-3-hydroxy-4-[(3S,5S)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl]butanoic acid
SMILES: O1[C@@]2(N(C[C@@H]1CC(O)C(NC(=O)C(N)C(C)C)C(O)=O)C(=O)C2)[H]
Compound: Cannabisin E
SMILES: O([C@H]([C@H](O)C1=CC(OC)=C(O)C=C1)C(=O)NCCC2=CC=C(O)C=C2)C3=C(OC)C=C(C=C3)/C=C/C(=O)NCCC4=CC=C(O)C=C4
Compound: (R)-3,4-dihydroxyphenylethyleneglycol
SMILES: C([C@@H](C1=CC(=C(C=C1)O)O)O)O
Compound: beta-D-GlcpNAc-(1->2)-[beta-D-GlcpNAc-(1->6)]-alpha-D-Manp-(1->3)-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc
SMILES: CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5NC(C)=O)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O
Compound: 20alpha-dihydroprednisone
SMILES: [H][C@@]12CC[C@](O)([C@H](O)CO)[C@@]1(C)CC(=O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
Compound: 1D-myo-inositol 1-phosphate
SMILES: O[C@H]1[C@H](O)[C@@H](O)[C@H](OP(O)(O)=O)[C@H](O)[C@@H]1O
Compound: 20beta-dihydroprednisone
SMILES: [H][C@@]12CC[C@](O)([C@@H](O)CO)[C@@]1(C)CC(=O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
Compound: beta-D-ManpNAc4P-(1->4)-beta-D-Glcp
SMILES: CC(=O)N[C@H]1[C@@H](O)[C@H](OP(O)(O)=O)[C@@H](CO)O[C@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O)O[C@@H]1CO
Compound: NCGC00385187-01
SMILES: O[C@H]1C([C@@]2([C@](C3[C@](C4C(C([C@H](O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)CO)[C@@H](O)C4)(C)C)=CC3)(C(=O)C2)C)(C1)C)C)C(O)(C)C(=O)CCC(C)=C
Compound: 5-Acetylsalicylic acid
SMILES: OC1=C(C=C(C=C1)C(=O)C)C(O)=O
Compound: 5-methoxy-2-(3-methylbut-2-en-1-yl)benzene-1,3-diol
SMILES: OC1=C(CC=C(C)C)C(O)=CC(OC)=C1
Compound: NCGC00380686-01
SMILES: O1CC23C(C(C(CC2)C)(CCC=4C(OC(=O)C4)O)C)CC(O)C=C3C1=O
Compound: PtdIns-(1,2-dihexanoyl)
SMILES: P(OC1[C@@H](O)[C@H](O)C(O)[C@H](O)[C@@H]1O)(OC[C@H](OC(=O)CCCCC)COC(=O)CCCCC)(O)=O
Compound: 3-Mercapto-3-methyl-1-butyl acetate
SMILES: SC(CCOC(=O)C)(C)C
Compound: Phe-Gln-Ala-Arg
SMILES: O=C(NC(C(=O)NC(CCCN=C(N)N)C(O)=O)C)C(NC(=O)C(N)CC1=CC=CC=C1)CCC(=O)N
Compound: Asp-Leu-Glu-Asp
SMILES: O=C(NC(CCC(O)=O)C(=O)NC(CC(O)=O)C(O)=O)C(NC(=O)C(N)CC(O)=O)CC(C)C
Compound: 3-hydroxy-2-methyl-3-phytyl-2,3-dihydro-1,4-naphthoquinone
SMILES: CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC\C(C)=C\CC1(O)C(C)C(=O)c2ccccc2C1=O
Compound: Theaspirone A
SMILES: O1C2(C(CC(=O)C=C2C)(C)C)CCC1C
Compound: Polygonatiin
SMILES: O(C1[C@@H](O)[C@H](O)C(O[C@]1(C=2C=3OC(=CC(=O)C3C(O)=CC2O)C4=CC=C(O)C=C4)[H])CO)[C@@H]5OC([C@@H](O)[C@H](O)C5O[C@@H]6OC([C@@H](O)[C@H](O)C6O)CO)CO
Compound: 2-undecynoic acid
SMILES: OC(=O)C#CCCCCCCCC
Compound: Galangin 3-rhamnoside
SMILES: O1C([C@H](O)C(O)[C@H](O)[C@@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC=CC=C4)C
Compound: 15-Methyl-15S-Prostaglandin E1
SMILES: O[C@H]1[C@@H]([C@@H](CCCCCCC(O)=O)C(=O)C1)/C=C/[C@@](O)(CCCCC)C
Compound: 15(R)-PGE1
SMILES: O[C@H]1[C@@H]([C@@H](CCCCCCC(O)=O)C(=O)C1)/C=C/[C@H](O)CCCCC
Compound: Apigenin 7-cellobioside-4'-glucoside
SMILES: O([C@H]1[C@H](O)C(O)[C@@H](OC1CO)OC=2C=C3OC(C4=CC=C(O[C@@H]5OC([C@@H](O)[C@H](O)C5O)CO)C=C4)=CC(=O)C3=C(O)C2)[C@@H]6OC([C@@H](O)[C@H](O)C6O)CO
Compound: 1-(4-methoxyphenyl)-4-methylpentan-3-ol
SMILES: OC(C(C)C)CCC1=CC=C(OC)C=C1
Compound: PE(15:1(9Z)/0:0)
SMILES: P(OC[C@H](O)COC(=O)CCCCCCC/C=C\CCCCC)(OCCN)(O)=O
Compound: 2-(1,2-dihydroxyethyl)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-4-hydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid
SMILES: O1C(C(OC(=O)/C=C/C2=CC(O)=C(O)C=C2)C(O)C=C1C(O)=O)C(O)CO
Compound: 1-C-(indol-3-yl)glycerol 3-phosphate
SMILES: OC(COP(O)(O)=O)C(O)c1c[nH]c2ccccc12
Compound: 1-(2-methoxy-6Z-tetradecenyl)-sn-glycero-3-phosphoethanolamine
SMILES: P(OC[C@H](O)COCC(OC)CCC/C=C\CCCCCCC)(OCCN)(O)=O
Compound: (5Z,7E)-(1S,3R)-24,24-difluoro-26,27-dimethyl-9,10-seco-5,7,10(19)-cholestatrien-1,3,25-triol
SMILES: FC(F)(CC[C@H]([C@@]1([C@@]2([C@@](CC1)(/C(/CCC2)=C/C=C\3/C[C@@H](O)C[C@H](O)C3=C)[H])C)[H])C)C(O)(CC)CC
Compound: beta-D-Glucopyranoside, 2-methoxy-4-[(1S,2S,3S)-1,2,3,4-tetrahydro-3,7-dihydroxy-2,3-bis(hydroxymethyl)-6-methoxy-1-naphthalenyl]phenyl
SMILES: O[C@@]1([C@@H]([C@H](C=2C(C1)=CC(OC)=C(O)C2)C3=CC(OC)=C(O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)CO)C=C3)CO)CO
Compound: 7,7-dimethyl-5,8-Eicosadienoic Acid
SMILES: OC(=O)CCC/C=C\C(/C=C\CCCCCCCCCCC)(C)C
Compound: 10,11-dihydroxy stearic acid
SMILES: OC(C(O)CCCCCCC)CCCCCCCCC(O)=O
Compound: Ile-Gly-Leu-Pro
SMILES: O=C(N1C(CCC1)C(O)=O)C(NC(=O)CNC(=O)C(N)C(CC)C)CC(C)C
Compound: 2-[(3-{4-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-3-methoxyphenyl}prop-2-enoyl)oxy]-3-hydroxybutanedioic acid
SMILES: O1C(C(O)C(O)C(O)C1OC2=C(OC)C=C(C=C2)/C=C/C(OC(C(O)C(O)=O)C(O)=O)=O)C(O)=O
Compound: PE(17:1(9Z)/0:0)
SMILES: P(OC[C@H](O)COC(=O)CCCCCCC/C=C\CCCCCCC)(OCCN)(O)=O
Compound: beta-D-Glucopyranose, 1-O-[(2E)-3-(2-hydroxyphenyl)-1-oxo-2-propen-1-yl]-
SMILES: O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC(=O)/C=C/C=2C(O)=CC=CC2)CO
Compound: maleic acid
SMILES: OC(=O)\C=C/C(O)=O
Compound: GlcCer(d14:2(4E,6E)/20:0)
SMILES: O1[C@@H]([C@@H](O)C(O)C(O)[C@@H]1OC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC)[C@H](O)/C=C/C=C/CCCCCCC)CO
Compound: Ceriporic acid A
SMILES: OC(=O)[C@H](CCCCCCCCCCCCCC)C(C(O)=O)=C
Compound: Stearidonic Acid methyl ester
SMILES: O(C(=O)CCCCC=CCC=CCC=CCC=CCC)C
Compound: 15R-PGD2
SMILES: O[C@@H]1[C@@H]([C@H](C(=O)C1)/C=C/[C@H](O)CCCCC)C/C=C\CCCC(O)=O
Compound: N2-Acetylphenelzine
SMILES: O=C(NNCCC1=CC=CC=C1)C
Compound: 25-hydroxy-16,17-didehydrovitamin D3 / 25-hydroxy-16,17-didehydrocholecalciferol
SMILES: OC(CCC[C@H](C=1[C@@]2([C@@](CC1)(/C(/CCC2)=C/C=C\3/C[C@@H](O)CCC3=C)[H])C)C)(C)C
Compound: PS(18:3(9Z,12Z,15Z)/0:0)
SMILES: P(OC[C@H](O)COC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)(OC[C@H](N)C(O)=O)(O)=O
Compound: Prostaglandin D2 methyl ester
SMILES: O[C@@H]1[C@@H]([C@H](C(=O)C1)/C=C/[C@@H](O)CCCCC)C/C=C\CCCC(OC)=O
Compound: 6-[(3-carboxy-3-hydroxy-2-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}propanoyl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: O1C(C(O)C(O)C(O)C1OC(=O)C(OC(=O)/C=C/C2=CC(OC)=C(O)C=C2)C(O)C(O)=O)C(O)=O
Compound: 1-(2-methoxy-6Z-hexadecenyl)-sn-glycero-3-phosphoethanolamine
SMILES: P(OC[C@H](O)COCC(OC)CCC/C=C\CCCCCCCCC)(OCCN)(O)=O
Compound: (2Z,4E)-4-hydroxymuconic semialdehyde
SMILES: C(=C\C(=C/C=O)\O)\C(=O)O
Compound: Orientin 2''-rhamnoside
SMILES: O(C1C(O)C(O)C(OC1C=2C=3OC(=CC(=O)C3C(O)=CC2O)C4=CC(O)=C(O)C=C4)CO)C5OC(C(O)C(O)C5O)C
Compound: 3-Hydroxy-5-chola-8,14-dien-24-oic Acid
SMILES: O[C@H]1C[C@@]2([C@@](C3=C(C=4[C@@]([C@](CC4)([C@@H](CCC(O)=O)C)[H])(CC3)C)CC2)(CC1)C)[H]
Compound: POB-PE
SMILES: P(OC[C@H](OC(=O)CCC=O)COC(=O)CCCCCCCCCCCCCCC)(OCCN)(O)=O
Compound: (2E)-3,7-Dimethyl-2,6-octadien-1-yl 6-O-[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)tetrahydro-2-furanyl]-beta-D-glucopyranoside
SMILES: O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC/C=C(/CCC=C(C)C)\C)CO[C@@H]2OC[C@@](O)([C@H]2O)CO
Compound: 1a,1b-Dihomo-PGF2alpha
SMILES: O[C@@H]1[C@@H]([C@H]([C@H](O)C1)/C=C/[C@@H](O)CCCCC)C/C=C\CCCCCC(O)=O
Compound: 1,1-Dimethoxynonane
SMILES: O(C(OC)CCCCCCCC)C
Compound: Cer(d18:1(8E)/16:0(2OH[R]))
SMILES: O[C@@H]([C@@H](NC(=O)[C@H](O)CCCCCCCCCCCCCC)CO)CCCC/C=C/CCCCCCCCC
Compound: 13-Octadecene-9,11-diynoic acid, (Z)-
SMILES: OC(=O)CCCCCCCC#CC#C/C=C\CCCC
Compound: Cer(d16:1(4E)/20:0(2OH))
SMILES: OC(CCCCCCCCCCCCCCCCCC)C(=O)N[C@H]([C@H](O)\C=C\CCCCCCCCCCC)CO
Compound: Stachyose tetrahydrate
SMILES: O([C@@]1(O[C@@H]([C@@H](O)[C@@H]1O)CO)CO)[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO[C@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)CO[C@H]4O[C@@H]([C@H](O)[C@H](O)[C@H]4O)CO.O.O.O.O
Compound: 1-(5-phospho-beta-D-ribosyl)-5-[(5-phospho-beta-D-ribosylamino)methylideneamino]imidazole-4-carboxamide
SMILES: NC(=O)c1ncn([C@@H]2O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]2O)c1\N=C\N[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O
Compound: 18,25-dihydroxyvitamin D3 / 18,25-dihydroxycholecalciferol
SMILES: OC[C@@]12[C@](CC[C@]1(/C(/CCC2)=C/C=C\3/C[C@@H](O)CCC3=C)[H])([C@@H](CCCC(O)(C)C)C)[H]
Compound: 1-(2-methoxy-5Z,19Z-hexacosadienyl)-sn-glycero-3-phosphoserine
SMILES: P(OC[C@H](O)COCC(OC)CC/C=C\CCCCCCCCCCCC/C=C\CCCCCC)(OC[C@H](N)C(O)=O)(O)=O
Compound: Torosaflavone B 3'-O-beta-D-glucopyranoside
SMILES: O1[C@](C[C@@H](O)[C@@H](O)C1C)(C2=C(O)C3=C(OC(C4=CC(O[C@@H]5OC([C@@H](O)[C@H](O)C5O)CO)=C(OC)C=C4)=CC3=O)C=C2O)[H]
Compound: GlcCer(d18:1(8Z)/16:0(2OH[R]))
SMILES: O1[C@@H]([C@@H](O)C(O)C(O)[C@@H]1OC[C@H](NC(=O)[C@H](O)CCCCCCCCCCCCCC)[C@H](O)CCCC/C=C\CCCCCCCCC)CO
Compound: Allyl benzoate
SMILES: O(C(=O)C1=CC=CC=C1)CC=C
Compound: 6''-O-Acetylholocalin
SMILES: O1C(C(O)C(O)C(O)C1OC(C2=CC(O)=CC=C2)C#N)COC(=O)C
Compound: 22-iso-ecdysone
SMILES: O[C@]12[C@@]([C@](CC1)([C@@H]([C@@H](O)CCC(O)(C)C)C)[H])(CC[C@@]3([C@@]4([C@@](C[C@@H](O)[C@@H](O)C4)(C(=O)C=C23)[H])C)[H])C
Compound: AS 1-5
SMILES: O1C(C(O)C(O)C(O)C1OCC(NC(=O)C(O)CCCCCCCCCCCCCC)C(O)/C=C/CCCCCCCCCCCCC)CO
Compound: PS(O-18:0/13:0)
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCCC)COCCCCCCCCCCCCCCCCCC)(OC[C@H](N)C(O)=O)(O)=O
Compound: (+/-)11-HEDE
SMILES: OC(CCCCCCCCCC(O)=O)C=CC=CCCCCC
Compound: SQMG(16:1(9Z)/0:0)
SMILES: S(O)(=O)(=O)C[C@H]1O[C@H](OC[C@H](O)COC(=O)CCCCCCC/C=C\CCCCCC)C(O)C(O)[C@@H]1O
Compound: gamma-Glutamyl-S-methylcysteinyl-beta-alanine
SMILES: S(CC(NC(=O)CCC(N)C(O)=O)C(=O)NCCC(O)=O)C
Compound: (24R)-6,19-epidioxy-1,24-dihydroxy-6,19-dihydrovitamin D3 / (24R)-6,19-epidioxy-1,24-di hydroxy-6,19-dihydrocholecalciferol
SMILES: O[C@@H](C[C@H]([C@@]1([C@@]2([C@@](CC1)(/C(/CCC2)=C/C3OOCC4=C3C[C@@H](O)C[C@@H]4O)[H])C)[H])C)CC(C)C
Compound: GlcCer(d18:0/16:0(2OH[R]))
SMILES: O1[C@@H](OC[C@H](NC(=O)[C@H](O)CCCCCCCCCCCCCC)[C@H](O)CCCCCCCCCCCCCCC)C(O)C(O)[C@H](O)[C@H]1CO
Compound: Setariol
SMILES: O[C@]12C=3[C@]4([C@]5(C4)[C@@](CC3)(C[C@H](O)CC5)[H])CC[C@@]1([C@H](CC2)C(CCCC(CO)C)=C)C
Compound: Araliacerebroside
SMILES: O1C(C(O)C(O)C(O)C1OCC(NC(=O)C(O)CCCCCCCCCCCCCC)C(O)C(O)CCC/C=C/CCCCCCCCC)CO
Compound: Prolyl-Cysteine
SMILES: SCC(NC(=O)C1NCCC1)C(O)=O
Compound: 3,4,5-trihydroxy-6-{[(2E)-3-phenylprop-2-enoyl]oxy}oxane-2-carboxylic acid
SMILES: O1C(C(O)C(O)C(O)C1OC(=O)/C=C/C2=CC=CC=C2)C(O)=O
Compound: (5,7-dihydroxy-4-oxo-2-phenyl-3,4-dihydro-2H-1-benzopyran-3-yl)oxidanesulfonic acid
SMILES: S(OC1C(OC=2C(C1=O)=C(O)C=C(O)C2)C3=CC=CC=C3)(O)(=O)=O
Compound: alpha-Methoxy-1H-indole-3-propanoic acid
SMILES: O(C(CC=1C=2C(NC1)=CC=CC2)C(O)=O)C
Compound: deamido-NAD(+)
SMILES: Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)[n+]2cccc(c2)C(O)=O)[C@@H](O)[C@H]1O
Compound: PS(18:2(9Z,12Z)/0:0)
SMILES: P(OC[C@H](O)COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)(OC[C@H](N)C(O)=O)(O)=O
Compound: PG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0)
SMILES: P(OC[C@H](O)COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)(OC[C@@H](O)CO)(O)=O
Compound: Furcogenin 3-[2''-glucosyl-6''-arabinosylglucoside]
SMILES: O1C2C(C3(C(C4C(C5(C(CC4)CC(OC6OC(C(O)C(O)C6OC7OC(C(O)C(O)C7O)CO)COC8OCC(O)C(O)C8O)CC5)C)CC3=O)C2)C)C(C19OCC(CC9)C)C
Compound: PG(i-14:0/a-13:0)
SMILES: P(OC[C@H](OC(=O)CCCCCCCCC(CC)C)COC(=O)CCCCCCCCCCC(C)C)(OC[C@@H](O)CO)(O)=O
Compound: Cyanidin 3-(6''-p-coumarylsambubioside)
SMILES: O(C1C(O)[C@H](O)C(O[C@H]1OC=2C(=[O+]C=3C(C2)=C(O)C=C(O)C3)C4=CC(O)=C(O)C=C4)COC(=O)/C=C/C5=CC=C(O)C=C5)[C@@H]6OC[C@@H](O)C(O)[C@H]6O
Compound: LysoPE(0:0/20:3(11Z,14Z,17Z))
SMILES: P(OC[C@H](OC(=O)CCCCCCCCC/C=C\C/C=C\C/C=C\CC)CO)(OCCN)(O)=O
Compound: PS(22:0/0:0)
SMILES: P(OC[C@H](O)COC(=O)CCCCCCCCCCCCCCCCCCCCC)(OC[C@H](N)C(O)=O)(O)=O
Compound: Ximaosteroid B
SMILES: O([C@@H]1C[C@]2([C@@]([C@@]3([C@]([C@]4([C@](CC3)([C@H](CC4)C=C)C)[H])(C[C@@H]2CC(=O)C)[H])[H])(CC1)C)[H])C(=O)C
Compound: 1-(2-methoxy-13-methyl-6Z-tetradecenyl)-sn-glycero-3-phosphoethanolamine
SMILES: P(OC[C@H](O)COCC(OC)CCC/C=C\CCCCCC(C)C)(OCCN)(O)=O
Compound: ManNAz-DBCO-Pam3CSK4
SMILES: [H][C@]1(O[C@@](O)(C[C@H](O)[C@H]1NC(=O)N1N=NC2C1C1=CC=CC=C1N(CC1=C2C=CC=C1)C(=O)CCNC(=O)[C@@H](CCCCN)NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](CO)NC(=O)[C@@H](CSCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)NC(=O)CCCCCCCCCCCCCCC)C(O)=O)[C@H](O)[C@H](O)CO
Compound: hydroquinone O-beta-D-glucopyranoside
SMILES: OC[C@H]1O[C@@H](Oc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O
Compound: tetraacetyl-N-azidoacetyl-D-mannosamine
SMILES: CC(=O)OC[C@H]1OC(OC(C)=O)[C@@H](NC(=O)N=[N+]=[N-])[C@@H](OC(C)=O)[C@@H]1OC(C)=O
Compound: d2-biotin
SMILES: S1[C@H]([C@]2(NC(=O)N[C@]2(C1)[H])[H])CCCC(C(O)=O)([2H])[2H]
Compound: AMMP
SMILES: O(C1=CC=C(CC=2N=C(OC)N=C(N)C2)C=C1)C
Compound: cladocroic acid
SMILES: C#C/C=C\CCCCCCCCCCCC[C@@]1([C@](C1)([H])C(=O)O)[H]
Compound: (E)-prop-1-en-1-SO-peroxol
SMILES: S(O)/C=C/C
Compound: (E)-but-1-en-1-SO-peroxol
SMILES: S(O)/C=C/CC
Compound: thiamine(1+) carboxylic acid
SMILES: CC1=C(CC(O)=O)SC=[N+]1CC1=CN=C(C)N=C1N
Compound: (Z)-butanethial oxide
SMILES: C(CC=[S+][O-])C
Compound: (Z)-phenyl-N-(sulfonatooxy)methanimidothioate
SMILES: [S-]/C(=N\OS([O-])(=O)=O)/CC=1C=CC=CC1
Compound: (Z)-N-(sulfonatooxy)prop-2-enimidothioate
SMILES: [S-]/C(=N\OS([O-])(=O)=O)/CC=C
Compound: 2-(thiiran-2-yl)acetonitrile
SMILES: C(CC1CS1)#N
Compound: Panicein A
SMILES: O(C1=C(C(=C(CC/C(=C/CC=2C(=O)C=CC(=O)C2)/C)C(=C1)C)C)C)C
Compound: Panicein A hydroquinone
SMILES: O(C1=C(C(=C(CC/C(=C/CC2=C(O)C=CC(O)=C2)/C)C(=C1)C)C)C)C
Compound: Panicein B2
SMILES: O1C(CCC2=C(C(=C(O)C=C2C)C=O)C)(C=CC3=C1C=CC(O)=C3)C
Compound: Panicein B3
SMILES: OC1=C(C(=C(CC/C(=C/CC2=C(O)C=CC(O)=C2)/C)C(=C1)C)C)C=O
Compound: Panicein C
SMILES: OC1=C(C(CC/C(=C/CC2=C(O)C=CC(O)=C2)/C)=C(C(=C1O)C=O)C)C
Compound: UDP-D-galactose
SMILES: OC[C@H]1OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H](O)[C@H]1O
Compound: Panicein D
SMILES: OC(CCC1=C(C(=C(O)C=C1C)C=O)C)(C)/C=C/C2=C(O)C=CC(O)=C2
Compound: Panicein F1
SMILES: O(C1=C(C(=C(CCC(C)/C=C\C2=C(O)C=CC(O)=C2)C(=C1)C)C)CO)C
Compound: Panicein F2
SMILES: O1C(CCC2=C(C(=C(OC)C=C2C)CO)C)(C)C=CC3=C1C=CC(O)=C3
Compound: Fulvyne A
SMILES: OC(CCCCCCCCCCCCC(O)/C=C/CCCCCC(=O)CCCC(O)C#CC(O)C#CCC(O)CCCC(O)/C=C/C(O)C#C)C(O)C(O)C#CC(O)=O
Compound: Fulvyne B
SMILES: OC(CCCCCCCCCCCCCC(=O)CCCCC/C=C/C(O)CCCC#CC(O)C#CC(O)C(O)CCCC(O)/C=C/C(O)C#C)C(O)C(O)C#CC(O)=O
Compound: Fulvyne C
SMILES: OC(CCCCCCCCCCCCC(O)/C=C/CCCCCC(=O)CCCCC#CC(O)C#CC(O)C(O)CCCC(O)/C=C/C(O)C#C)C(O)C(O)C#CC(O)=O
Compound: Fulvyne D
SMILES: OC(CCCCCCCCCCCCCC(=O)CCCCC/C=C/C(O)CCCC#CC(O)C#CCC(O)CCCC(O)/C=C/C(O)C#C)C(O)C(O)C#CC(O)=O
Compound: Fulvyne E
SMILES: OC(CCCCCCCCCCCCC(O)/C=C/CCCCCC(=O)CCCCC#CC(O)C#CCC(O)CCCC(O)/C=C/C(O)C#C)C(O)C(O)C#CC(O)=O
Compound: Fulvyne F
SMILES: OC(CCCCCCCCCCCCCC(O)/C=C/CCCCCC(=O)CCCC(O)C#CC(O)C#CCC(O)CCCC(O)/C=C/C(O)C#C)C(O)C#CC(O)=O
Compound: Fulvyne G
SMILES: OC(CCCCCCCCCCCCCC(O)/C=C/CCCCCC(=O)CCCCC#CC(O)C#CC(O)C(O)CCCC(O)/C=C/C(O)C#C)C(O)C#CC(O)=O
Compound: acrylic acid
SMILES: OC(=O)C=C
Compound: 18-dihydrorenierin-1
SMILES: Br\C(\CCCCCC)=C\CCCCCCCCC[C@@H](O)C#CC#C
Compound: Renierin-1
SMILES: Br\C(\CCCCCC)=C\CCCCCCCCCC(=O)C#CC#C
Compound: allyl thiocyanate
SMILES: S(CC=C)C#N
Compound: indirubin
SMILES: O=C1NC2=CC=CC=C2C1=C1NC2=C(C=CC=C2)C1=O
Compound: 14-methylpentadecanoate
SMILES: CC(C)CCCCCCCCCCCCC([O-])=O
Compound: (Z)-3-hydroxypropyl glucosinolate(1-)
SMILES: [C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\OS([O-])(=O)=O)/CCCO
Compound: (Z)-3-hydroxypropyl-N-(sulfonatooxy)methanimidothioate
SMILES: [S-]/C(=N\OS([O-])(=O)=O)/CCCO
Compound: 4-hydroxybutylnitrile
SMILES: OCCCC#N
Compound: (Z)-4-methylsufinylbutyl-N-(sulfonatooxy)methanimidothioate
SMILES: [S-]/C(=N\OS([O-])(=O)=O)/CCCCS(C)=O
Compound: 2-(3,4-dihydroxyphenyl)-8-[3,5,7-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol
SMILES: O1C(C(O)C(C=2C=3OC(C(O)CC3C(O)=CC2O)C4=CC(O)=C(O)C=C4)C=5C1=CC(O)=CC5O)C6=CC=C(O)C=C6
Compound: 5-methylsulfinylpentyl nitrile
SMILES: C(CCCCS(C)=O)#N
Compound: (Z)-progoitrin(1-)
SMILES: [C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\OS([O-])(=O)=O)/C[C@H](C=C)O
Compound: (Z)-(2R)-2-hydroxy-3-butenyl-N-(sulfonatooxy)methanimidothioate
SMILES: [S-]/C(=N\OS([O-])(=O)=O)/C[C@H](C=C)O
Compound: 4-Glutathionyl cyclophosphamide
SMILES: NC(CCC(=O)NC(CSC1CCOP(=O)(N1)N(CCCl)CCCl)C(=O)NCC(O)=O)C(O)=O
Compound: (3R)-3-hydroxy-3-(thiiran-2-yl)propanenitrile
SMILES: C([C@H](C1CS1)O)C#N
Compound: 3-hydroxypropyl isothiocyanate
SMILES: OCCCN=C=S
Compound: (2R)-2-hydroxy-3-butenyl isothiocyanate
SMILES: N(C[C@H](C=C)O)=C=S
Compound: 3,26-Dihydroxycholest-5-ene-16,22-dione
SMILES: O=C1C(C2(C(C3C(C4(C(=CC3)CC(O)CC4)C)CC2)C1)C)C(C)C(=O)CCC(CO)C
Compound: Deoxycholic Acid-D4
SMILES: OC1[C@]2(C(C3C([C@@]4(C(CC3)C(C(O)C(C4)([2H])[2H])([2H])[2H])C)C1)CCC2C(CCC(O)=O)C)C
Compound: N-[4-(Diaminomethylideneamino)butyl]-5-[(Z)-3-[4-(diaminomethylideneamino)butylamino]-3-oxoprop-1-enyl]-7-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-carboxamide
SMILES: O1C(C(C2=C1C(O)=CC(=C2)/C=C\C(=O)NCCCCN=C(N)N)C(=O)NCCCCN=C(N)N)C3=CC=C(O)C=C3
Compound: Taurocholic Acid-D4
SMILES: S(O)(=O)(=O)CCNC(=O)CCC(C1C2(C(C3C(C4(C(CC3O)CC(O)CC4)C)CC2O)CC1)C)C
Compound: 4-hydroxynonenal glutathione
SMILES: S(C(C(O)CCCCC)CC=O)CC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O
Compound: quinoline-4-carboxylic acid
SMILES: C12=C(N=CC=C1C(O)=O)C=CC=C2
Compound: Ursodeoxycholic Acid-D4
SMILES: O[C@@H]1[C@]2(C3[C@@]([C@](CC3)([C@@H](CCC(O)=O)C)[H])(CCC2[C@@]4([C@](C1)(C([C@H](O)C(C4)([2H])[2H])([2H])[2H])[H])C)C)[H]
Compound: Acoziborole
SMILES: FC(F)(F)C1=C(C(=O)NC2=CC3=C(C(OB3O)(C)C)C=C2)C=CC(F)=C1
Compound: Cyanidin 3-(6-p-coumaroylglucoside)
SMILES: O1C(C(O)C(O)C(O)C1OC2=C(OC=3C(=C2)C(O)=CC(=O)C3)C4=CC(O)=C(O)C=C4)COC(=[OH+])/C=C/C5=CC=C(O)C=C5
Compound: L-erythro-ascorbate
SMILES: O1C(CO)C=CC1=O
Compound: demethylmenaquinone-12
SMILES: O=C1C(C\C=C(\CC\C=C(\CC\C=C(\CC\C=C(\CC\C=C(\CC\C=C(\CC\C=C(\CC\C=C(\CC\C=C(\CC\C=C(\CC/C=C(/CCC=C(C)C)\C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)=CC(=O)C=2C1=CC=CC2
Compound: Asn-Met-Asn-Gln
SMILES: S(CCC(NC(=O)C(N)CC(=O)N)C(=O)NC(CC(=O)N)C(=O)NC(CCC(=O)N)C(O)=O)C
Compound: 2-nonaprenyl-3-methyl-6-methoxy-1,4-benzoquinone
SMILES: O(C=1C(=O)C(C\C=C(\CC\C=C(\CC\C=C(\CC\C=C(\CC\C=C(\CC\C=C(\CC\C=C(\CC/C=C(/CCC=C(C)C)\C)/C)/C)/C)/C)/C)/C)/C)=C(C(=O)C1)C)C
Compound: SM(d16:1/23:0)
SMILES: P(OCC[N+](C)(C)C)(OC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCCCCC)[C@H](O)/C=C/CCCCCCCCCCC)([O-])=O
Compound: [(1S)-6-Acetamido-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] acetate
SMILES: O([C@@H]1C2N(CC1)CC(NC(=O)C)CC2)C(=O)C
Compound: 1,2-di-(9Z-hexadecenoyl)-3-(9Z-heptadecenoyl)-sn-glycerol
SMILES: O([C@@H](COC(=O)CCCCCCC/C=C\CCCCCCC)COC(=O)CCCCCCC/C=C\CCCCCC)C(=O)CCCCCCC/C=C\CCCCCC
Compound: 4-(hydroxymethyl)benzenesulfonic acid
SMILES: OCc1ccc(cc1)S(O)(=O)=O
Compound: 1,3-dihydroxypropan-2-yl nonadec-9-enoate
SMILES: O(C(=O)CCCCCCCC=CCCCCCCCCC)C(CO)CO
Compound: PE(O-20:0/22:6(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)COCCCCCCCCCCCCCCCCCCCC)(OCCN)(O)=O
Compound: 1-(9Z,12Z-heptadecadienoyl)-2,3-di-(11Z-eicosenoyl)-sn-glycerol
SMILES: O([C@@H](COC(=O)CCCCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCC/C=C\C/C=C\CCCC)C(=O)CCCCCCCCC/C=C\CCCCCCCC
Compound: Asn-Asn-Gly-His
SMILES: O=C(NCC(=O)NC(CC=1NC=NC1)C(O)=O)C(NC(=O)C(N)CC(=O)N)CC(=O)N
Compound: Ile-Phe-Pro-Pro
SMILES: O=C(N1C(CCC1)C(O)=O)C2N(CCC2)C(=O)C(NC(=O)C(N)C(CC)C)CC3=CC=CC=C3
Compound: 8-C-Prenyl-6'',6''-dimethylpyrano(2'',3'':7,6)flavanone
SMILES: O1C(C=CC=2C1=C(C=3OC(CC(=O)C3C2)C4=CC=CC=C4)CC=C(C)C)(C)C
Compound: CDP-DG(18:0/18:1(11Z))
SMILES: P(OC[C@H]1O[C@@H](N2C=CC(=NC2=O)N)C(O)[C@H]1O)(OP(OC[C@H](OC(=O)CCCCCCCCC/C=C\CCCCCC)COC(=O)CCCCCCCCCCCCCCCCC)(O)=O)(O)=O
Compound: Ala-Gln-Gln-His
SMILES: O=C(NC(CCC(=O)N)C(=O)NC(CC=1NC=NC1)C(O)=O)C(NC(=O)C(N)C)CCC(=O)N
Compound: Anthenoside A
SMILES: O([C@H]1[C@@]([C@@]2(C(=C3[C@@]([C@@]4([C@@]([C@H](O)[C@@H]3O)(C[C@@H](O)CC4)[H])C)(CC2)[H])C1)C)([C@@H](CC[C@H](C(C)C)CC)C)[H])[C@@H]5OC([C@H](OC)C(O)[C@@H]5NC(=O)C)CO
Compound: Asn-Trp-Asp-His
SMILES: O=C(NC(CC(O)=O)C(=O)NC(CC=1NC=NC1)C(O)=O)C(NC(=O)C(N)CC(=O)N)CC=2C=3C(NC2)=CC=CC3
Compound: methyl 3-(13,13-dibromotrideca-1E,12-dienyl)-2H-azirine-2S-carboxylate
SMILES: BrC(Br)=CCCCCCCCCC/C=C/C1=N[C@@H]1C(OC)=O
Compound: PA(O-18:0/19:1(9Z))
SMILES: P(OC[C@H](OC(=O)CCCCCCC/C=C\CCCCCCCCC)COCCCCCCCCCCCCCCCCCC)(O)(O)=O
Compound: TG(14:1(9Z)/14:1(9Z)/14:1(9Z))
SMILES: O(C(COC(=O)CCCCCCC/C=C\CCCC)COC(=O)CCCCCCC/C=C\CCCC)C(=O)CCCCCCC/C=C\CCCC
Compound: 32,35-anhydrobacteriohopaneterol
SMILES: O1C(CC[C@@H](C2C3[C@@](C4[C@]([C@]5(C([C@@]6(C(CC5)C(CCC6)(C)C)C)CC4)C)(CC3)C)(CC2)C)C)[C@@H](O)[C@@H](O)C1
Compound: 1-O-methyl-beta-D-glucuronate
SMILES: O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC)C([O-])=O
Compound: LacCer(d18:0/14:0)
SMILES: O([C@H]1[C@H](O)C(O)[C@@H](OC1CO)OC[C@H](NC(=O)CCCCCCCCCCCCC)[C@H](O)CCCCCCCCCCCCCCC)[C@@H]2OC([C@H](O)[C@H](O)C2O)CO
Compound: 1-heptanoyl-sn-glycero-3-phosphocholine
SMILES: P(OCC[N+](C)(C)C)(OC[C@H](O)COC(=O)CCCCCC)([O-])=O
Compound: Ile-Lys-Lys-Ser
SMILES: O=C(NC(CCCCN)C(=O)NC(CO)C(O)=O)C(NC(=O)C(N)C(CC)C)CCCCN
Compound: Ala-Trp-Ser-Ser
SMILES: O=C(NC(CO)C(=O)NC(CO)C(O)=O)C(NC(=O)C(N)C)CC=1C=2C(NC1)=CC=CC2
Compound: 1,2-dioctanoyl-1,2,6-hexanetriol
SMILES: O(C(CCCCO)COC(=O)CCCCCCC)C(=O)CCCCCCC
Compound: L-2-aminopentanoic acid
SMILES: C([C@@H](N)CCC)(=O)O
Compound: GlcAbeta-Cer(d18:1/18:0)
SMILES: O1[C@@H](OC[C@H](NC(=O)CCCCCCCCCCCCCCCCC)[C@H](O)/C=C/CCCCCCCCCCCCC)C(O)C(O)[C@H](O)[C@H]1C(O)=O
Compound: Ala-Thr-Cys-Cys
SMILES: SCC(NC(=O)C(NC(=O)C(N)C)C(O)C)C(=O)NC(CS)C(O)=O
Compound: PA(O-20:0/22:6(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)COCCCCCCCCCCCCCCCCCCCC)(O)(O)=O
Compound: Cys-Met-Met-Cys
SMILES: S(CCC(NC(=O)C(NC(=O)C(N)CS)CCSC)C(=O)NC(CS)C(O)=O)C
Compound: Asp-Met-Phe-Cys
SMILES: S(CCC(NC(=O)C(N)CC(O)=O)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CS)C(O)=O)C
Compound: PI(19:0/22:4(7Z,10Z,13Z,16Z))
SMILES: P(OC1C(O)C(O)C(O)[C@@H](O)C1O)(OC[C@H](OC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)COC(=O)CCCCCCCCCCCCCCCCCC)(O)=O
Compound: PA(O-18:0/18:3(6Z,9Z,12Z))
SMILES: P(OC[C@H](OC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC)COCCCCCCCCCCCCCCCCCC)(O)(O)=O
Compound: PG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/21:0)
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCCCCCCCCCCC)COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)(OC[C@@H](O)CO)(O)=O
Compound: 1,13-Dihydroxy-herbertene
SMILES: OC[C@]1(C(CCC1)(C)C)C=2C=C(C=CC2O)C
Compound: Epilumaflavanone B
SMILES: O1C=2C(C(=O)C(C(=O)C2[C@@H](C(C)C)C3=C1C(=C(O)C4=C3O[C@@H](CC4=O)C5=CC=CC=C5)C)(C)C)(C)C
Compound: pyrroloquinoline quinone
SMILES: OC(=O)c1cc(C(O)=O)c-2c(n1)C(=O)C(=O)c1cc([nH]c-21)C(O)=O
Compound: Arg-Trp-Trp-Trp
SMILES: O=C(NC(CC=1C=2C(NC1)=CC=CC2)C(=O)NC(CC=3C=4C(NC3)=CC=CC4)C(O)=O)C(NC(=O)C(N)CCCN=C(N)N)CC=5C=6C(NC5)=CC=CC6
Compound: bacteriohopane-32,33-diol-34,35-dicarbamate
SMILES: OC(CCC(C1C2[C@@](C3[C@]([C@]4(C([C@@]5(C(CC4)C(CCC5)(C)C)C)CC3)C)(CC2)C)(CC1)C)C)C(O)C(OC(=O)N)COC(=O)N
Compound: His-Lys-Trp-Pro
SMILES: O=C(N1C(CCC1)C(O)=O)C(NC(=O)C(NC(=O)C(N)CC=2NC=NC2)CCCCN)CC=3C=4C(NC3)=CC=CC4
Compound: Nervonyl carnitine
SMILES: [N+](CCC)(C)(C)C
Compound: MGDG(20:5(5Z,8Z,11Z,14Z,17Z)/18:4(6Z,9Z,12Z,15Z))
SMILES: O1[C@@H]([C@H](O)C(O)C(O)[C@@H]1OC[C@H](OC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC)COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)CO
Compound: PS(O-16:0/20:2(11Z,14Z))
SMILES: P(OC[C@H](OC(=O)CCCCCCCCC/C=C\C/C=C\CCCCC)COCCCCCCCCCCCCCCCC)(OC[C@H](N)C(O)=O)(O)=O
Compound: PG(13:0/22:1(11Z))
SMILES: P(OC[C@H](OC(=O)CCCCCCCCC/C=C\CCCCCCCCCC)COC(=O)CCCCCCCCCCCC)(OC[C@@H](O)CO)(O)=O
Compound: cholesta-5,7-dien-3beta-ol 3-sulfate
SMILES: S(O[C@@H]1CC=2[C@@]([C@@]3(C([C@]4([C@@]([C@](CC4)([C@@H](CCCC(C)C)C)[H])(CC3)C)[H])=CC2)[H])(CC1)C)(O)(=O)=O
Compound: PG(17:0/22:1(11Z))
SMILES: P(OC[C@H](OC(=O)CCCCCCCCC/C=C\CCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCC)(OC[C@@H](O)CO)(O)=O
Compound: Lys-Lys-Met-Phe
SMILES: S(CCC(NC(=O)C(NC(=O)C(N)CCCCN)CCCCN)C(=O)NC(CC1=CC=CC=C1)C(O)=O)C
Compound: 4-ethylamino-6-isopropylamino-1,3,5-triazin-2-ol
SMILES: CCNc1nc(O)nc(NC(C)C)n1
Compound: 1-Tridecanoyl-2-(9Z-tetradecenoyl)-3-(9Z,12Z-heptadecadienoyl)-sn-glycerol
SMILES: O(C(=O)CCCCCCCCCCCC)C[C@@H](OC(=O)CCCCCCC/C=C\CCCC)COC(=O)CCCCCCC/C=C\C/C=C\CCCC
Compound: 5'-chloroformycin
SMILES: ClC1=NC2=C(NN=C2C(=N1)N)[C@@]3(O[C@@H]([C@@H](O)[C@H]3O)CO)[H]
Compound: Ala-Trp-Trp-Gln
SMILES: O=C(NC(CC=1C=2C(NC1)=CC=CC2)C(=O)NC(CCC(=O)N)C(O)=O)C(NC(=O)C(N)C)CC=3C=4C(NC3)=CC=CC4
Compound: demethylmenaquinone-7
SMILES: O=C1C(C\C=C(\CC\C=C(\CC\C=C(\CC\C=C(\CC\C=C(\CC/C=C(/CCC=C(C)C)\C)/C)/C)/C)/C)/C)=CC(=O)C=2C1=CC=CC2
Compound: PS(O-16:0/22:2(13Z,16Z))
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC)COCCCCCCCCCCCCCCCC)(OC[C@H](N)C(O)=O)(O)=O
Compound: PA(O-16:0/14:0)
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCCCC)COCCCCCCCCCCCCCCCC)(O)(O)=O
Compound: PE(24:1(15Z)/P-18:1(11Z))
SMILES: P(OC[C@H](O/C=C\CCCCCCCC/C=C\CCCCCC)COC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC)(OCCN)(O)=O
Compound: Ile-Phe-Phe-Trp
SMILES: O=C(NC(CC1=CC=CC=C1)C(=O)NC(CC2=CC=CC=C2)C(=O)NC(CC=3C=4C(NC3)=CC=CC4)C(O)=O)C(N)C(CC)C
Compound: Asp-Leu-Val-Tyr
SMILES: O=C(NC(C(C)C)C(=O)NC(CC1=CC=C(O)C=C1)C(O)=O)C(NC(=O)C(N)CC(O)=O)CC(C)C
Compound: 1-(6-(3)-ladderane-hexanoyl)-2-(8-(3)-ladderane-octanyl)-sn-glycerophosphocholine
SMILES: P(OC[C@H](OCCCCCCCCC1CC2C3C(C4C3CC4)C2CC1)COC(=O)CCCCCC5CC6C7C(C8C7CC8)C6CC5)(OCC[N+](C)(C)C)([O-])=O
Compound: N-acetyl-LL-2,6-diaminopimelate(2-)
SMILES: CC(=O)N[C@@H](CCC[C@H](N)C([O-])=O)C([O-])=O
Compound: (3'-sulfo)Galbeta-Cer(d18:0/2-OH-20:0)
SMILES: S(OC1[C@@H](O)[C@H](O[C@@H](OC[C@H](NC(=O)C(O)CCCCCCCCCCCCCCCCCC)[C@H](O)/C=C/CCCCCCCCCCCCC)C1O)CO)(O)(=O)=O
Compound: 1-heptadecanoyl-2-(9Z-tetradecenoyl)-sn-glycero-3-phospho-(1'-myo-inositol)(ammonium salt)
SMILES: P(OC1C(O)C(O)C(O)[C@@H](O)C1O)(OC[C@H](OC(=O)CCCCCCC/C=C\CCCC)COC(=O)CCCCCCCCCCCCCCCC)([O-])=O.[NH4+]
Compound: 1-(8-(5)-ladderane-octanyl)-2-(8-(3)-ladderane-octanyl)-sn-glycerophosphoethanolamine
SMILES: P(OC[C@H](OCCCCCCCCC1CC2C3C(C4C3CC4)C2CC1)COCCCCCCCCC5C6C7C(C8C7C9C8CC9)C6C5)(OCCN)(O)=O
Compound: PI(O-16:0/22:2(13Z,16Z))
SMILES: P(OC1C(O)C(O)C(O)[C@@H](O)C1O)(OC[C@H](OC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC)COCCCCCCCCCCCCCCCC)(O)=O
Compound: 2-methyl-3-tetradecyl-sn-glycero-1-phosphocholine
SMILES: P(OCC[N+](C)(C)C)(OC[C@@H](OC)COCCCCCCCCCCCCCC)([O-])=O
Compound: Asp-Phe-Tyr-Tyr
SMILES: O=C(NC(CC1=CC=C(O)C=C1)C(=O)NC(CC2=CC=C(O)C=C2)C(O)=O)C(NC(=O)C(N)CC(O)=O)CC3=CC=CC=C3
Compound: PS(17:0/22:2(13Z,16Z))
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC)COC(=O)CCCCCCCCCCCCCCCC)(OC[C@H](N)C(O)=O)(O)=O
Compound: Cys-Met-Thr-His
SMILES: S(CCC(NC(=O)C(N)CS)C(=O)NC(C(O)C)C(=O)NC(CC=1NC=NC1)C(O)=O)C
Compound: PS(O-18:0/18:3(6Z,9Z,12Z))
SMILES: P(OC[C@H](OC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC)COCCCCCCCCCCCCCCCCCC)(OC[C@H](N)C(O)=O)(O)=O
Compound: Arg-Lys-Val-Ser
SMILES: O=C(NC(C(C)C)C(=O)NC(CO)C(O)=O)C(NC(=O)C(N)CCCN=C(N)N)CCCCN
Compound: 1-18:3-2-16:1-digalactosyldiacylglycerol
SMILES: O1C(C(O)C(O)C(O)C1OCC(OC(=O)CCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)COC2OC(C(O)C(O)C2O)CO
Compound: PG(O-18:0/18:3(6Z,9Z,12Z))
SMILES: P(OC[C@H](OC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC)COCCCCCCCCCCCCCCCCCC)(OC[C@@H](O)CO)(O)=O
Compound: 1-(2E,6E,10E,14E-phytatetraenyl)-2-(2E,6E,10E,14E-phytatetraenyl)-sn-glycero-3-phosphocholine
SMILES: P(OCC[N+](C)(C)C)(OC[C@H](OC\C=C(\CC\C=C(\CC/C=C(/CCC=C(C)C)\C)/C)/C)COC\C=C(\CC\C=C(\CC\C=C(\CCC=C(C)C)/C)/C)/C)([O-])=O
Compound: N-ornithinyl-35-aminobacteriohopane-32,33,34-triol
SMILES: O[C@H](CCC(C1C2[C@@](C3[C@]([C@]4(C([C@@]5(C(CC4)C(CCC5)(C)C)C)CC3)C)(CC2)C)(CC1)C)C)[C@@H](O)[C@@H](O)CNC(=O)[C@@H](N)CCCN
Compound: PI(O-16:0/19:1(9Z))
SMILES: P(OC1C(O)C(O)C(O)[C@@H](O)C1O)(OC[C@H](OC(=O)CCCCCCC/C=C\CCCCCCCCC)COCCCCCCCCCCCCCCCC)(O)=O
Compound: 1-20:1-2-18:3-monogalactosyldiacylglycerol
SMILES: O1[C@@H]([C@H](O)[C@H](O)[C@@H](O)[C@@H]1OC[C@H](OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)COC(=O)CCCCCCCCC/C=C\CCCCCCCC)CO
Compound: PG(O-20:0/17:2(9Z,12Z))
SMILES: P(OC[C@H](OC(=O)CCCCCCC/C=C\C/C=C\CCCC)COCCCCCCCCCCCCCCCCCCCC)(OC[C@@H](O)CO)(O)=O
Compound: beta-guinidoxypropionamide
SMILES: O(N=C(N)N)CCC(=O)N
Compound: PS(O-16:0/13:0)
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCCC)COCCCCCCCCCCCCCCCC)(OC[C@H](N)C(O)=O)(O)=O
Compound: 1-(8-(5)-ladderane-octanoyl)-2-(8-(3)-ladderane-octanyl)-sn-glycero-3-phospho-(1'-sn-glycerol)
SMILES: P(OC[C@H](OCCCCCCCCC1CC2C3C(C4C3CC4)C2CC1)COC(=O)CCCCCCCC5C6C7C(C8C7C9C8CC9)C6C5)(OC[C@@H](O)CO)(O)=O
Compound: SAICAR
SMILES: Nc1c(ncn1[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O)C(=O)N[C@@H](CC(O)=O)C(O)=O
Compound: PA(O-16:0/20:1(11Z))
SMILES: P(OC[C@H](OC(=O)CCCCCCCCC/C=C\CCCCCCCC)COCCCCCCCCCCCCCCCC)(O)(O)=O
Compound: N-(Docosanoyl)-tetradecasphing-4-enine-1-phosphoethanolamine
SMILES: P(OC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCCCC)[C@H](O)/C=C/CCCCCCCCC)(OCCN)(O)=O
Compound: Glu-Glu-His-Thr
SMILES: O=C(NC(CC=1NC=NC1)C(=O)NC(C(O)C)C(O)=O)C(NC(=O)C(N)CCC(O)=O)CCC(O)=O
Compound: Ile-Phe-Thr-Pro
SMILES: O=C(N1C(CCC1)C(O)=O)C(NC(=O)C(NC(=O)C(N)C(CC)C)CC2=CC=CC=C2)C(O)C
Compound: (3'-sulfo)Galbeta-Cer(d18:0/2-OH-24:1(15Z))
SMILES: S(OC1[C@@H](O)[C@H](O[C@@H](OC[C@H](NC(=O)C(O)CCCCCCCCCCCC/C=C\CCCCCCCC)[C@H](O)/C=C/CCCCCCCCCCCCC)C1O)CO)(O)(=O)=O
Compound: Cys-Leu-Phe-Cys
SMILES: SCC(N)C(=O)NC(CC(C)C)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CS)C(O)=O
Compound: Met-Thr-Thr-Tyr
SMILES: S(CCC(N)C(=O)NC(C(O)C)C(=O)NC(C(O)C)C(=O)NC(CC1=CC=C(O)C=C1)C(O)=O)C
Compound: N-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-(1,3-dihydroxy-propyl-2-amine)
SMILES: OCC(NC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)CO
Compound: PG(19:1(9Z)/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)CCCCCCC/C=C\CCCCCCCCC)(OC[C@@H](O)CO)(O)=O
Compound: Ala-Met-Met-Tyr
SMILES: S(CCC(NC(=O)C(NC(=O)C(N)C)CCSC)C(=O)NC(CC1=CC=C(O)C=C1)C(O)=O)C
Compound: 1,4-dimercaptobutane-2,3-diol
SMILES: OC(CS)C(O)CS
Compound: PA(O-20:0/17:1(9Z))
SMILES: P(OC[C@H](OC(=O)CCCCCCC/C=C\CCCCCCC)COCCCCCCCCCCCCCCCCCCCC)(O)(O)=O
Compound: Arg-Phe-Phe-Asn
SMILES: O=C(NC(CC1=CC=CC=C1)C(=O)NC(CC(=O)N)C(O)=O)C(NC(=O)C(N)CCCN=C(N)N)CC2=CC=CC=C2
Compound: Ser-Ser-Ser-Ser
SMILES: OCC(NC(=O)C(NC(=O)C(N)CO)CO)C(=O)NC(CO)C(O)=O
Compound: PS(15:0/0:0)
SMILES: P(OC[C@H](O)COC(=O)CCCCCCCCCCCCCC)(OC[C@H](N)C(O)=O)(O)=O
Compound: PA(O-16:0/18:2(9Z,12Z))
SMILES: P(OC[C@H](OC(=O)CCCCCCC/C=C\C/C=C\CCCCC)COCCCCCCCCCCCCCCCC)(O)(O)=O
Compound: allylcysteine
SMILES: SC[C@H](NCC=C)C(O)=O
Compound: PA(O-18:0/17:1(9Z))
SMILES: P(OC[C@H](OC(=O)CCCCCCC/C=C\CCCCCCC)COCCCCCCCCCCCCCCCCCC)(O)(O)=O
Compound: (-)-2-((3,5-Dihydroxy-4-methoxyphenyl)methyl)-2,4,6-trihydroxy-3(2H)-benzofuranone
SMILES: O1C(O)(CC2=CC(O)=C(OC)C(O)=C2)C(=O)C=3C1=CC(O)=CC3O
Compound: Arg-Lys-Met-Phe
SMILES: S(CCC(NC(=O)C(NC(=O)C(N)CCCN=C(N)N)CCCCN)C(=O)NC(CC1=CC=CC=C1)C(O)=O)C
Compound: PA(O-18:0/20:1(11Z))
SMILES: P(OC[C@H](OC(=O)CCCCCCCCC/C=C\CCCCCCCC)COCCCCCCCCCCCCCCCCCC)(O)(O)=O
Compound: 1-(sn-glycero-3-phospho)-1D-myo-inositol
SMILES: OC[C@@H](O)COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O
Compound: 1-(O-alpha-D-mannopyranosyl)-29-keto-(3R,31R)-dotriacontanediol
SMILES: O1C([C@@H](O)C(O)[C@@H](O)[C@H]1OCC[C@H](O)CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)C[C@H](O)C)CO
Compound: Asp-Phe-Pro-His
SMILES: O=C(N1C(CCC1)C(=O)NC(CC=2NC=NC2)C(O)=O)C(NC(=O)C(N)CC(O)=O)CC3=CC=CC=C3
Compound: Asn-Pro-Ser-Ser
SMILES: O=C(NC(CO)C(=O)NC(CO)C(O)=O)C1N(CCC1)C(=O)C(N)CC(=O)N
Compound: Asn-Met-Asn-His
SMILES: S(CCC(NC(=O)C(N)CC(=O)N)C(=O)NC(CC(=O)N)C(=O)NC(CC=1NC=NC1)C(O)=O)C
Compound: PE(18:2(9Z,12Z)/P-18:1(9Z))
SMILES: P(OC[C@H](O/C=C\CCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)(OCCN)(O)=O
Compound: Glu-Glu-Tyr-Tyr
SMILES: O=C(NC(CC1=CC=C(O)C=C1)C(=O)NC(CC2=CC=C(O)C=C2)C(O)=O)C(NC(=O)C(N)CCC(O)=O)CCC(O)=O
Compound: Phalluside-1
SMILES: O1[C@@H]([C@@H](O)C(O)C(O)[C@@H]1OC[C@H](NC(=O)[C@H](O)CCCCCCCCCCCCCC)[C@H](O)/C=C/CC/C=C(/C=C/CCCCCCC)\C)CO
Compound: 1-18:0-2-18:2-monogalactosyldiacylglycerol
SMILES: O1C(C(O)C(O)C(O)C1OCC(OC(=O)CCCCCCC/C=C\C/C=C\CCCCC)COC(=O)CCCCCCCCCCCCCCCCC)CO
Compound: PA(O-16:0/17:1(9Z))
SMILES: P(OC[C@H](OC(=O)CCCCCCC/C=C\CCCCCCC)COCCCCCCCCCCCCCCCC)(O)(O)=O
Compound: C19 Sphingosine-1-phosphate
SMILES: P(OC[C@H](N)[C@H](O)\C=C\CCCCCCCCCCCCCC)(O)(O)=O
Compound: 6-oxohexanoate
SMILES: [O-]C(=O)CCCCC=O
Compound: 1-(9Z-octadecenoyl)-2-(10Z,13Z,16Z,19Z-docosatetraenoyl)-sn-glycero-3-O-2'-(hydroxymethyl)-(N,N,N-trimethyl)-beta-alanine
SMILES: O(CC(C[N+](C)(C)C)C([O-])=O)C[C@H](OC(=O)CCCCCCCC/C=C\C/C=C\C/C=C\C/C=C\CC)COC(=O)CCCCCCC/C=C\CCCCCC
Compound: 3-hydroxypent-4-ene nitrile
SMILES: C(C[C@H](C=C)O)#N
Compound: (Z)-4-methylsulfanylbutyl-N-(sulfonatooxy)methanimidothioate
SMILES: [S-]/C(=[NH+]\OS([O-])(=O)=O)/CCCCSC
Compound: 5-(methylsulfanyl)pentanenitrile
SMILES: C(CCCCSC)#N
Compound: 5-ethenyl-1,3-oxazolidine-2-thione
SMILES: C=CC1CNC(=S)O1
Compound: (R)-goitrin
SMILES: [H][C@]1(CNC(=S)O1)C=C
Compound: (E)-4-hexen-3-one
SMILES: CCC(=O)\C=C\C
Compound: anserine
SMILES: Cn1cncc1C[C@H](NC(=O)CCN)C(O)=O
Compound: (Z)-4-hexen-3-one
SMILES: CCC(=O)\C=C/C
Compound: 6-diazo-5-oxo-L-norleucine zwitterion
SMILES: C(=O)([O-])[C@H](CCC(C=[N+]=[N-])=O)[NH3+]
Compound: N(alpha)-acetyl-6-diazo-5-oxo-L-norleucine(1-)
SMILES: C(=O)([O-])[C@H](CCC(C=[N+]=[N-])=O)NC(=O)C
Compound: (3R)-4-(dimethylammonio)-3-hydroxybutanoate
SMILES: C([C@@H](CC([O-])=O)O)[NH+](C)C
Compound: 2''-O-crotonyl-ADP-D-ribose
SMILES: O1C(O)[C@H](OC(/C=C/C)=O)[C@H](O)[C@H]1COP(OP(OC[C@@H]2[C@H]([C@H]([C@H](N3C4=NC=NC(=C4N=C3)N)O2)O)O)(=O)[O-])(=O)[O-]
Compound: L-Asparaginyl-L-threonine
SMILES: OC([C@H](NC(=O)[C@@H](N)CC(=O)N)C(O)=O)C
Compound: 2-Amino-3-methyl-1-butanol
SMILES: OCC(N)C(C)C
Compound: gamma-Valerolactam
SMILES: O=C1NC(CC1)C
Compound: (9xi,11beta,14xi)-11,21-Dihydroxypregn-4-ene-3,20-dione
SMILES: OC1C2[C@](C3[C@](C1)([C@H](CC3)C(=O)CO)C)(CCC=4[C@@]2(CCC(=O)C4)C)[H]
Compound: L-Glutaminyl-L-threonine
SMILES: O[C@@H]([C@H](NC(=O)[C@@H](N)CCC(=O)N)C(O)=O)C
Compound: 2-succinatobenzoate
SMILES: [O-]C(=O)CCC(=O)c1ccccc1C([O-])=O
Compound: (Z)-docos-9-enenitrile
SMILES: CCCCCCCCCCCC/C=C\CCCCCCCC#N
Compound: O-methoxycarbonyl-(9H-fluoren-9-yl)methanol
SMILES: O(CC1C=2C(C=3C1=CC=CC3)=CC=CC2)C(OC)=O
Compound: 1-(2,5-Dimethoxyphenyl)-1-[(trimethylsilyl)oxy]propan-2-amine
SMILES: [Si](OC(C(N)C)C1=C(OC)C=CC(OC)=C1)(C)(C)C
Compound: 1,2-Cyclohexanedicarboxylic acid, 2-methylpent-3-yl nonyl ester
SMILES: O(C(=O)C1C(CCCC1)C(OCCCCCCCCC)=O)C(C(C)C)CC
Compound: 1,2-Cyclohexanedicarboxylic acid, nonyl 4-octyl ester
SMILES: O(C(=O)C1C(CCCC1)C(OCCCCCCCCC)=O)C(CCCC)CCC
Compound: 1,2-Ethenediol
SMILES: OC=CO
Compound: 2-hexyl-1-Decanol
SMILES: OCC(CCCCCCCC)CCCCCC
Compound: 1-Hydroxy-3-(octanoyloxy)propan-2-yl decanoate
SMILES: O(C(COC(=O)CCCCCCC)CO)C(=O)CCCCCCCCC
Compound: 2,2-dimethyl-1-Octanol
SMILES: OCC(CCCCCC)(C)C
Compound: 1-Phenyl-1,2-ethanediol
SMILES: OC(C1=CC=CC=C1)CO
Compound: N-formimidoyl-L-glutamate(2-)
SMILES: [H]C(=N)N[C@@H](CCC([O-])=O)C([O-])=O
Compound: 2,5-Dimethoxymandelic acid
SMILES: O(C1=C(C(O)C(O)=O)C=C(OC)C=C1)C
Compound: 2,5-Dimethoxyphenol
SMILES: O(C1=C(O)C=C(OC)C=C1)C
Compound: 2,5-di-tert-Butyl-1,4-benzoquinone
SMILES: O=C1C(C(C)(C)C)=CC(=O)C(C(C)(C)C)=C1
Compound: 2-Ethyl-1-dodecanol
SMILES: OCC(CCCCCCCCCC)CC
Compound: 2-Hydroxy-4-methoxybenzaldehyde
SMILES: O(C1=CC(O)=C(C=C1)C=O)C
Compound: 2-Propenoic acid, 2-methyl-, 3,3,5-trimethylcyclohexyl ester
SMILES: O(C1CC(CC(C1)C)(C)C)C(=O)C(C)=C
Compound: 2-Undecen-4-ol
SMILES: OC(CCCCCCC)/C=C/C
Compound: 3,4-Dimethoxymandelic acid
SMILES: O(C=1C=C(C(O)C(O)=O)C=CC1OC)C
Compound: 3,5-di-tert-Butyl-4-hydroxyacetophenone
SMILES: OC1=C(C(C)(C)C)C=C(C=C1C(C)(C)C)C(=O)C
Compound: 3-Cyano-5,5-dimethoxycarbonyl-N-methylisoxazolidine
SMILES: O1N(C(CC1C#N)(C(OC)=O)C(OC)=O)C
Compound: 13-hydroxylupanine
SMILES: [H][C@]12CCCC(=O)N1C[C@H]1C[C@@H]2CN2CC[C@H](O)C[C@]12[H]
Compound: 4-Methylcyclohexylamine
SMILES: NC1CCC(CC1)C
Compound: 6,8-Dioxapentadecane
SMILES: O(CCCCCCC)COCCCCC
Compound: Alanine, N-methyl-N-methoxycarbonyl-, undecyl ester
SMILES: O(CCCCCCCCCCC)C(=O)C(N(C)C(OC)=O)C
Compound: 1-acetyl-2-methyl-Azetidine
SMILES: O=C(N1C(CC1)C)C
Compound: 2,5-dimethoxy-Benzaldehyde
SMILES: O(C1=C(C=C(OC)C=C1)C=O)C
Compound: (1-methyldecyl)-Benzene
SMILES: C(CCCCCCC)CC(C1=CC=CC=C1)C
Compound: (1-methyldodecyl)-Benzene
SMILES: C(CCC(C1=CC=CC=C1)C)CCCCCCCC
Compound: 3-cyclohexen-1-yl-Benzene
SMILES: C1CCC=C(C1)C2=CC=CC=C2
Compound: decyl-Benzene
SMILES: C(CCCCC1=CC=CC=C1)CCCCC
Compound: Benzenepropanoic acid, 3,5-bis(1,1-dimethylethyl)-4-hydroxy-, methyl ester
SMILES: OC1=C(C(C)(C)C)C=C(C=C1C(C)(C)C)CCC(OC)=O
Compound: 5alpha-androstane-3beta,17beta-diol
SMILES: [H][C@@]12CC[C@@]3([H])[C@]4([H])CC[C@H](O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@H](O)C2
Compound: bromo-Cycloheptane
SMILES: BrC1CCCCCC1
Compound: undecyl-Cyclohexane
SMILES: C1(CCCCC1)CCCCCCCCCCC
Compound: 3,7-dimethyl-Decane
SMILES: C(CCCC(CC)C)(CCC)C
Compound: 5,6-dimethyl-Decane
SMILES: C(C(CCCC)C)(CCCC)C
Compound: Diisoamyl ether
SMILES: O(CCC(C)C)CCC(C)C
Compound: Dopamine, N,N-dimethyl-, dimethyl ether
SMILES: O(C=1C=C(CCN(C)C)C=CC1OC)C
Compound: N,N-diethyl-Formamide
SMILES: O=CN(CC)CC
Compound: 2-methyl-Hexadecane
SMILES: C(CCCCCCCCC)CCCCC(C)C
Compound: Palmitic acid, 4-hydroxybutyl ester
SMILES: O(C(=O)CCCCCCCCCCCCCCC)CCCCO
Compound: Methyl alpha-D-glucofuranoside
SMILES: O1[C@@]([C@H](O)[C@@H](O)[C@H]1OC)([C@H](O)CO)[H]
Compound: isovitexin
SMILES: OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1c(O)cc2oc(cc(=O)c2c1O)-c1ccc(O)cc1
Compound: Diethylcarbamic acid
SMILES: OC(=O)N(CC)CC
Compound: 2,6-dimethyl-Nonane
SMILES: C(CCCC(C)C)(CCC)C
Compound: o-Anisic acid, tridec-2-ynyl ester
SMILES: O(CC#CCCCCCCCCCC)C(=O)C=1C(OC)=CC=CC1
Compound: Octan-2-yl palmitate
SMILES: O(C(CCCCCC)C)C(=O)CCCCCCCCCCCCCCC
Compound: 2,4,6-trimethyl-Octane
SMILES: C(CC(CC)C)(CC(C)C)C
Compound: 6-ethyl-2-methyl-Octane
SMILES: C(CCCC(C)C)(CC)CC
Compound: Oxalic acid, heptyl propyl ester
SMILES: O(CCCCCCC)C(=O)C(OCCC)=O
Compound: 2,6,10-trimethyl-Pentadecane
SMILES: C(CCCC(CCCCC)C)(CCCC(C)C)C
Compound: 2-methyl-Pentadecane
SMILES: C(CCCCC(C)C)CCCCCCCC
Compound: 4-methyl-Tetradecane
SMILES: C(CCCCCCCCCC)(CCC)C
Compound: Trimethylolpropane
SMILES: OCC(CC)(CO)CO
Compound: 1-((1-((1-Methoxypropan-2-yl)oxy)propan-2-yl)oxy)propan-2-ol
SMILES: O(CC(OCC(O)C)C)C(COC)C
Compound: bis(pinacolato)diboron
SMILES: CC1(C)OB(OC1(C)C)B1OC(C)(C)C(C)(C)O1
Compound: trimethyl phosphite
SMILES: COP(OC)OC
Compound: Ro 25-6981(1+)
SMILES: C[C@@H](C[NH+]1CCC(CC2=CC=CC=C2)CC1)[C@@H](O)C1=CC=C(O)C=C1
Compound: triphenylphosphine
SMILES: C1=CC=C(C=C1)P(C1=CC=CC=C1)C1=CC=CC=C1
Compound: S-1-propenyl-L-cysteine sulfoxide zwitterion
SMILES: C(\S(C[C@@H](C([O-])=O)[NH3+])=O)=C/C
Compound: L-thyroxine
SMILES: N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(O)=O
Compound: capsidiol 3-acetate
SMILES: C[C@@H]1[C@@H](C[C@@H](O)C2=CC[C@H](C[C@]12C)C(C)=C)OC(C)=O
Compound: 2-[({4-[3,5-di(tert-butyl)-1H-pyrazol-1-yl]phenyl}imino)methyl]phenol
SMILES: OC=1C(\C=N\C2=CC=C(N3N=C(C(C)(C)C)C=C3C(C)(C)C)C=C2)=CC=CC1
Compound: D-Homocysteine
SMILES: SCC[C@@H](N)C(O)=O
Compound: N1-[3-(1H-imidazol-1-yl)propyl]-2-[(4-nitrobenzoyl)amino]benzamide
SMILES: O=C(NCCCN1C=CN=C1)C=2C(NC(=O)C3=CC=C([N+]([O-])=O)C=C3)=CC=CC2
Compound: Cis-11,14,17-Eicosatrienoic Acid
SMILES: OC(=O)CCCCCCCCC/C=C\C/C=C/C/C=C/CC
Compound: N1-(2-furylmethyl)-2-cyanoacetamide
SMILES: O1C(CNC(=O)CC#N)=CC=C1
Compound: 5-(tert-butyl)-3-[(2-cyanoacetyl)amino]thiophene-2-carboxamide
SMILES: S1C(C(C)(C)C)=CC(NC(=O)CC#N)=C1C(=O)N
Compound: ethyl 3-cyano-6-methyl-2-(phenylthio)isonicotinate
SMILES: S(C1=NC(=CC(=C1C#N)C(OCC)=O)C)C2=CC=CC=C2
Compound: Xanthorhamnin
SMILES: O([C@H]1[C@@H](O)[C@@H](O[C@H]([C@@H]1O)C)OC[C@H]2O[C@@H](OC3=C(OC=4C(C3=O)=C(O)C=C(OC)C4)C5=CC(O)=C(O)C=C5)[C@H](O)[C@@H](O)[C@H]2O)[C@@H]6O[C@H]([C@H](O)[C@@H](O)[C@H]6O)C
Compound: 5-(tert-butyl)-2-methyl-N-(5-methyl-3-isoxazolyl)-3-furamide
SMILES: O1C(C(C)(C)C)=CC(=C1C)C(=O)NC2=NOC(=C2)C
Compound: D-arabinitol
SMILES: OC[C@@H](O)C(O)[C@H](O)CO
Compound: N1-(2-chloro-6-fluorobenzyl)-3,4-dimethoxybenzene-1-sulfonamide
SMILES: ClC=1C(CNS(=O)(=O)C2=CC(OC)=C(OC)C=C2)=C(F)C=CC1
Compound: N1-morpholinocarbothioylbenzamide
SMILES: S/C(/N1CCOCC1)=N\C(=O)C2=CC=CC=C2
Compound: N-{5-[(dimethylamino)sulfonyl]-2-methylphenyl}cyclohexanecarboxamide
SMILES: S(=O)(=O)(N(C)C)C1=CC(NC(=O)C2CCCCC2)=C(C=C1)C
Compound: methyl 4-methyl-2-oxo-2H-pyran-6-carboxylate
SMILES: O1C(=CC(=CC1=O)C)C(OC)=O
Compound: 4-oxo-4,5,6,7-tetrahydrobenzo[b]furan-3-carboxylic acid
SMILES: O1C=2CCCC(=O)C2C(=C1)C(O)=O
Compound: N-Methyltyrosine
SMILES: OC(=O)C(NC)CC1=CC=C(O)C=C1
Compound: 3-[(methoxycarbonyl)amino]-2,2,3-trimethylbutanoic acid
SMILES: OC(=O)C(C(NC(OC)=O)(C)C)(C)C
Compound: 4-benzyl-N-(3,5-dichlorophenyl)-1,4-diazepane-1-carboxamide
SMILES: ClC1=CC(NC(=O)N2CCN(CCC2)CC3=CC=CC=C3)=CC(Cl)=C1
Compound: 2-{[(3-eth-1-ynylphenyl)imino]methyl}-4-nitrophenol
SMILES: OC1=C(C=C([N+]([O-])=O)C=C1)\C=N\C=2C=C(C=CC2)C#C
Compound: 2-Isopropylaniline
SMILES: NC=1C(C(C)C)=CC=CC1
Compound: adenosine 5'-(pentahydrogen tetraphosphate)
SMILES: Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O
Compound: 4-hydroxy-1-methyl-3-(phenylthio)-1,2-dihydroquinolin-2-one
SMILES: S(C1=C(O)C=2C(N(C1=O)C)=CC=CC2)C3=CC=CC=C3
Compound: 2-(3,4-dihydroxyphenyl)-7-hydroxy-3,4-dihydro-2H-1-benzopyran-4-one
SMILES: O1C(CC(=O)C2=C1C=C(O)C=C2)C3=CC(O)=C(O)C=C3
Compound: (3beta,9xi)-3,14-Dihydroxycarda-5,20(22)-dienolide
SMILES: O[C@@]12[C@@]([C@H](CC1)C=3COC(=O)C3)(CCC4[C@]2(CC=C5[C@@]4(CC[C@H](O)C5)C)[H])C
Compound: 3-(4-methoxyphenyl)-1-methyl-1H-1,2,4-triazol-5-ol
SMILES: O(C1=CC=C(C=2NC(=O)N(N2)C)C=C1)C
Compound: N-(2-hydroxyethyl)-N'-propylthiourea
SMILES: S=C(NCCC)NCCO
Compound: 4-acetyl-4-(ethoxycarbonyl)heptanedioic acid
SMILES: O(C(=O)C(CCC(O)=O)(CCC(O)=O)C(=O)C)CC
Compound: N1-(2-methyl-4-nitrophenyl)acetamide
SMILES: O=C(NC1=C(C=C([N+]([O-])=O)C=C1)C)C
Compound: 6-(7-methyloctyl)-1H,3H,4H,6H-furo[3,4-c]furan-1-one
SMILES: O1C(CCCCCCC(C)C)C2=C(C1)COC2=O
Compound: 4-(1-adamantyl)-2-methyl-1,3-thiazole
SMILES: S1C=C(N=C1C)C23CC4CC(C2)CC(C3)C4
Compound: 3,8,9-trihydroxy-10-propyl-3,4,5,8,9,10-hexahydro-2H-oxecin-2-one
SMILES: O1C(C(O)C(O)C=CCCC(O)C1=O)CCC
Compound: pyridoxamine 5'-phosphate
SMILES: Cc1ncc(COP(O)(O)=O)c(CN)c1O
Compound: 13-Hpotre(R)
SMILES: OC(=O)CCCCCCC/C=C/C=C/C(OO)C/C=C\CC
Compound: para-methoxy-Butyryl fentanyl
SMILES: O=C(N(C1CCN(CC1)CCC2=CC=CC=C2)C3=CC=C(OC)C=C3)CCC
Compound: 4,6-dimethyl-2,7-diphenyl-3,7-dihydro-2H-pyrazolo[3,4-b]pyridin-3-one
SMILES: O=C1N(N=C2N(C(=CC(=C21)C)C)C3=CC=CC=C3)C4=CC=CC=C4
Compound: 6,7,8-trimethoxy-2-(2-phenoxy-3-pyridyl)-4H-3,1-benzoxazin-4-one
SMILES: O1C(=NC=2C(=CC(OC)=C(OC)C2OC)C1=O)C3=C(OC4=CC=CC=C4)N=CC=C3
Compound: 1-(4-fluorophenyl)-2-(4-methoxyphenyl)-4-(2-naphthyl)butane-1,4-dione
SMILES: FC1=CC=C(C(=O)C(CC(=O)C2=CC=3C(C=C2)=CC=CC3)C4=CC=C(OC)C=C4)C=C1
Compound: 4-(4-methoxyphenyl)-2-(methylthio)pyrimidine
SMILES: S(C=1N=C(C2=CC=C(OC)C=C2)C=CN1)C
Compound: N1-(4H-1,2,4-triazol-4-yl)-4-nitrobenzamide
SMILES: O=C(NN1C=NN=C1)C2=CC=C([N+]([O-])=O)C=C2
Compound: 6-O-(2-methylbutanoyl)-alpha-D-glucopyranosyl alpha-D-glucopyranoside
SMILES: O([C@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)COC(=O)C(CC)C)[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO
Compound: 2-Hydroxy-2-methyl-3-buten-1-yl beta-D-glucopyranoside
SMILES: O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OCC(O)(C)C=C)CO
Compound: 1,5,8-Trihydroxy-9-oxo-9H-xanthen-3-yl beta-D-glucopyranoside
SMILES: O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC=2C=C3OC=4C(C(=O)C3=C(O)C2)=C(O)C=CC4O)CO
Compound: 4-(phosphonooxy)-L-threonine
SMILES: N[C@@H]([C@H](O)COP(O)(O)=O)C(O)=O
Compound: N1-(4-cyclohexylphenyl)-2-[(4-methylphenyl)thio]acetamide
SMILES: S(CC(=O)NC1=CC=C(C2CCCCC2)C=C1)C3=CC=C(C=C3)C
Compound: 2-methyl-4-[(3-methyl-2-thienyl)methylene]-1,3-oxazol-5(4H)-one
SMILES: S1C(=C(C=C1)C)C=C2N=C(OC2=O)C
Compound: N-[2-(6-amino-9H-purin-9-yl)ethyl]-N-(2-furylmethyl)amine
SMILES: O1C(CNCCN2C3=NC=NC(N)=C3N=C2)=CC=C1
Compound: N1-(2,6-dimorpholino-3-pyridyl)-4-methylbenzamide
SMILES: O1CCN(CC1)C=2N=C(N3CCOCC3)C=CC2NC(=O)C4=CC=C(C=C4)C
Compound: 6-methoxy-4-(trifluoromethyl)nicotinamide
SMILES: FC(F)(F)C=1C(=CN=C(OC)C1)C(=O)N
Compound: Isorhamnetin-3-glucoside
SMILES: O1[C@@H]([C@@H](O)C(O)C(O)[C@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(OC)=C(O)C=C4)CO
Compound: 7-(3,4-dihydroxyphenyl)-5-hydroxy-1-(4-hydroxyphenyl)heptan-3-one
SMILES: OC(CCC1=CC(O)=C(O)C=C1)CC(=O)CCC2=CC=C(O)C=C2
Compound: PB-22 N-pentanoic acid-3-carboxyindole metabolite
SMILES: OC(=O)C=1C=2C(N(CCCCC(O)=O)C1)=CC=CC2
Compound: 7beta-hydroxydehydroepiandrosterone
SMILES: [H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])[C@@H](O)C=C2C[C@@H](O)CC[C@]12C
Compound: N'-{[(2-ethoxyanilino)carbonyl]oxy}-2-(1-naphthyl)ethanimidamide
SMILES: O(C=1C(NC(ON=C(N)CC=2C=3C(C=CC2)=CC=CC3)=O)=CC=CC1)CC
Compound: 5-amino-6-(5-phospho-beta-D-ribosylamino)uracil
SMILES: Nc1c(N[C@@H]2O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]2O)[nH]c(=O)[nH]c1=O
Compound: 3-(1,1,2,3,3,3-hexafluoropropyl)adamantane-1-carboxylic acid
SMILES: FC(F)(C12CC3(CC(C1)CC(C2)C3)C(O)=O)C(F)C(F)(F)F
Compound: N1-isopropyl-2-(phenylthio)benzamide
SMILES: S(C=1C(C(=O)NC(C)C)=CC=CC1)C2=CC=CC=C2
Compound: 2-Methylbutyl beta-D-glucopyranoside
SMILES: O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OCC(CC)C)CO
Compound: (+/-)-Cannabichromeorcin
SMILES: O1C(CCC=C(C)C)(C=CC=2C1=CC(=CC2O)C)C
Compound: N3-(4-chlorophenyl)-4-(trifluoromethyl)nicotinamide
SMILES: ClC1=CC=C(NC(=O)C2=C(C=CN=C2)C(F)(F)F)C=C1