MonarchInit/C3PO huggingface dataset:
Compound: 9,12-Dioxo-dodecanoic acid
SMILES: O=C(CCCCCCCC(O)=O)CCC=O
Compound: 9-Oxo-2E-decenoic acid
SMILES: O=C(CCCCC/C=C/C(O)=O)C
Compound: UDP-N-acetyl-D-galactosamine 4,6-bissulfate
SMILES: CC(=O)N[C@@H]1[C@@H](O)[C@@H](OS(O)(=O)=O)[C@@H](COS(O)(=O)=O)OC1OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O
Compound: Ceroplastic acid
SMILES: OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
Compound: Hentriacontanoic acid
SMILES: OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
Compound: Heptatriacontanoic acid
SMILES: OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
Compound: Hexatetracontanoic acid
SMILES: OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
Compound: Hexatriacontylic acid
SMILES: OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
Compound: Octatriacontanoic acid
SMILES: OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
Compound: Psyllic acid
SMILES: OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
Compound: Sulfobutanedioic acid
SMILES: S(O)(=O)(=O)C(CC(O)=O)C(O)=O
Compound: 10,12,15-Octadecatrienoic acid
SMILES: OC(=O)CCCCCCCC/C=C/C=C/C/C=C/CC
Compound: 11-Hydroxy-9-tridecenoic acid
SMILES: OC(\C=C\CCCCCCCC(O)=O)CC
Compound: 5-valerolactone
SMILES: O=C1CCCCO1
Compound: 12,14-Heptacosadiynoic acid
SMILES: OC(=O)CCCCCCCCCCC#CC#CCCCCCCCCCCCC
Compound: 12,14-Pentacosadiynoic acid
SMILES: OC(=O)CCCCCCCCCCC#CC#CCCCCCCCCCC
Compound: 12-Tridecynoic acid
SMILES: OC(=O)CCCCCCCCCCC#C
Compound: 12Z,15Z-Octadecadienoic acid
SMILES: OC(=O)CCCCCCCCCC/C=C\C/C=C\CC
Compound: 13E,17-Octadecadienoic acid
SMILES: OC(=O)CCCCCCCCCCC/C=C/CCC=C
Compound: 14-Pentadecynoic acid
SMILES: OC(=O)CCCCCCCCCCCCC#C
Compound: 17-Octadecenoic acid
SMILES: OC(=O)CCCCCCCCCCCCCCCC=C
Compound: 2,5-Decadienoic acid
SMILES: OC(=O)\C=C\C\C=C\CCCC
Compound: 2,6-Nonadienoic acid
SMILES: OC(=O)\C=C\CC/C=C/CC
Compound: 2E,4E-Dodecadienoic acid
SMILES: OC(=O)\C=C\C=C\CCCCCCC
Compound: 1-O-sinapoyl-beta-D-glucose
SMILES: COc1cc(cc(OC)c1O)\C=C\C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
Compound: 2E,5Z,8Z,11Z,14Z-Eicosapentaenoic acid
SMILES: OC(=O)\C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC
Compound: 3,5-Hexadienoic acid
SMILES: OC(=O)C/C=C/C=C
Compound: 3,6-Octadecadiynoic acid
SMILES: OC(=O)CC#CCC#CCCCCCCCCCCC
Compound: 3,9,15-Docosatriynoic acid
SMILES: OC(=O)CC#CCCCCC#CCCCCC#CCCCCCC
Compound: 3-Dodecynoic acid
SMILES: OC(=O)CC#CCCCCCCCC
Compound: 3E-Undecenoic acid
SMILES: OC(=O)C\C=C\CCCCCCC
Compound: 4,7,10,13,16-Docosapentaenoic acid
SMILES: OC(=O)CC/C=C/C\C=C\C\C=C\C\C=C\C\C=C\CCCCC
Compound: 4,7,10,13-Docosatetraenoic acid
SMILES: OC(=O)CC\C=C\C\C=C\C\C=C\C\C=C\CCCCCCCC
Compound: 4,8,12,15,19,21-Tetracosahexaenoic acid
SMILES: OC(=O)CC\C=C\CC/C=C/CC/C=C/C/C=C/CC/C=C/C=C/CC
Compound: 4-Dodecynoic acid
SMILES: OC(=O)CCC#CCCCCCCC
Compound: coniferyl aldehyde
SMILES: COc1cc(\C=C\C=O)ccc1O
Compound: 4-Heptynoic acid
SMILES: OC(=O)CCC#CCC
Compound: 4-Undecynoic acid
SMILES: OC(=O)CCC#CCCCCCC
Compound: 4Z,7Z,10Z,13Z-Eicosatetraenoic acid
SMILES: OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCC
Compound: 5,11-Eicosadienoic acid
SMILES: OC(=O)CCC\C=C\CCCC\C=C\CCCCCCCC
Compound: 5,7-Nonadienoic acid
SMILES: OC(=O)CCC/C=C/C=C/C
Compound: 5,8,11-eicosatrienoic acid
SMILES: [H]C(CCCCCCCC)=C([H])CC([H])=C([H])CC([H])=C([H])CCCC(O)=O
Compound: 5-Oxo-7-Decynoic acid
SMILES: O=C(CCCC(O)=O)CC#CCC
Compound: 6,9,12-Eicosatriynoic acid
SMILES: OC(=O)CCCCC#CCC#CCC#CCCCCCCC
Compound: 6,9,12-hexadecatrienoic acid
SMILES: OC(=O)CCCC/C=C/C/C=C/C\C=C\CCC
Compound: 6,9-Hexadecadienoic acid
SMILES: OC(=O)CCCC/C=C/C\C=C\CCCCCC
Compound: chlordecone
SMILES: ClC1(Cl)C2(Cl)C3(Cl)C4(Cl)C(=O)C5(Cl)C3(Cl)C1(Cl)C5(Cl)C24Cl
Compound: 6Z,9Z,12Z,15Z,18Z-Heneicosapentaenoic acid
SMILES: OC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
Compound: 6Z,9Z-Hexadecadienoic acid
SMILES: OC(=O)CCCC/C=C\C/C=C\CCCCCC
Compound: 7,11,14-Eicosatrienoic acid
SMILES: OC(=O)CCCCC/C=C/CC/C=C/C\C=C\CCCCC
Compound: 7-Palmitoleic acid
SMILES: OC(=O)CCCC\C=C\CCCCCCCCC
Compound: 8,10-Octadecadiynoic acid
SMILES: OC(=O)CCCCCCC#CC#CCCCCCCC
Compound: 8,11,14-Docosatriynoic acid
SMILES: OC(=O)CCCCCCC#CCC#CCC#CCCCCCCC
Compound: 8,12,16,19-Docosatetraenoic acid
SMILES: OC(=O)CCCCCC/C=C/CC/C=C/CC/C=C/C/C=C/CC
Compound: 8S-Hydroxy-2-decene-4,6-diynoic acid
SMILES: O[C@@H](CC)C#CC#C/C=C\C(O)=O
Compound: 9,12,14-Octadecatrienoic acid
SMILES: OC(=O)CCCCCCC/C=C/C/C=C/C=C/CCC
Compound: 9,12-Hexadecadienoic acid
SMILES: OC(=O)CCCCCCC/C=C/C/C=C/CCC
Compound: UDP-2-acetamido-4-amino-2,4,6-trideoxy-D-glucose
SMILES: C[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](NC(C)=O)[C@@H](O)[C@@H]1N
Compound: 9-Dodecynoic acid
SMILES: OC(=O)CCCCCCCC#CCC
Compound: 9E,12Z,15Z-Octadecatrienoic acid
SMILES: OC(=O)CCCCCCC/C=C/C/C=C\C/C=C\CC
Compound: Elaidolinolenic acid
SMILES: OC(=O)CCCCCCC/C=C/C/C=C/C/C=C/CC
Compound: Taxoleic acid
SMILES: OC(=O)CCC/C=C\CC/C=C\CCCCCCCC
Compound: trans-Brassidic acid
SMILES: OC(=O)CCCCCCCCCCC/C=C/CCCCCCCC
Compound: Ximenynic acid
SMILES: OC(=O)CCCCCCCC#C\C=C\CCCCCC
Compound: (Z)-13-Hexadecenoic acid
SMILES: OC(=O)CCCCCCCCCCC/C=C\CC
Compound: 5-Amino-4-Chloro-2-(5-hydroxymuconoyl)-3(2H)-pyridazinone
SMILES: ClC=1C(=O)N(N=CC1N)C(=O)\C=C/C=C(/O)\C(O)=O
Compound: 1-O-alpha-D-Glucopyranosyl-1,2-nonadecandiol
SMILES: O1C([C@@H](O)C(O)[C@H](O)[C@H]1OCC(O)CCCCCCCCCCCCCCCCC)CO
Compound: Hexyl glucoside
SMILES: O1C(C(O)C(O)C(O)C1OCCCCCC)CO
Compound: xanthommatin
SMILES: NC(CC(=O)c1cccc2oc3cc(=O)c4nc(cc(O)c4c3nc12)C(O)=O)C(O)=O
Compound: Ustilagic acid
SMILES: O([C@H]1[C@H](O)C(O)[C@@H](OC1COC(=O)C)OCC(O)CCCCCCCCCCCCC(O)C(O)=O)[C@@H]2OC([C@@H](O)[C@H](O)C2OC(=O)CC(O)CCC)CO
Compound: 11-Chloro-8e,10e-undecadien-1-ol
SMILES: Cl\C=C\C=C\CCCCCCCO
Compound: 1,3,7-Octanetriol
SMILES: OC(CCCC(O)C)CCO
Compound: 1-deoxy-D-glucitol
SMILES: OC(C(O)C(O)C)C(O)CO
Compound: 2-Chlorohexadecanol
SMILES: ClC(CCCCCCCCCCCCCC)CO
Compound: 2-Methyl-3-buten-1-ol
SMILES: OCC(C)C=C
Compound: 3,6,8-Dodecatrien-1-ol
SMILES: OCC\C=C\C\C=C\C=C\CCC
Compound: 3E,13Z-Octadecadien-1-ol
SMILES: OCC\C=C\CCCCCCCC/C=C\CCCC
Compound: nonan-3-ol
SMILES: CCCCCCC(O)CC
Compound: 4-Methyl-2-heptanol
SMILES: OC(CC(CCC)C)C
Compound: alpha,alpha-trehalose
SMILES: OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
Compound: 6Z,9Z-Eicosadien-11-ol
SMILES: OC(CCCCCCCCC)/C=C\C/C=C\CCCCC
Compound: 7E-Decen-1-ol
SMILES: OCCCCCC/C=C/CC
Compound: 9-Dodecen-1-ol
SMILES: OCCCCCCCC/C=C/CC
Compound: 9-Hexadecen-1-ol
SMILES: OCCCCCCCC/C=C/CCCCCC
Compound: 9-Pentadecen-1-ol
SMILES: OCCCCCCCC/C=C/CCCCC
Compound: Gummiferol
SMILES: O1C(C2OC2C#CC#CC#CCO)C1/C=C/COC(=O)C
Compound: heptan-4-ol
SMILES: CCCC(O)CCC
Compound: 2,4,6,8-Decatetraenal
SMILES: O=C\C=C\C=C\C=C\C=C\C
Compound: 2E-Octadecenal
SMILES: O=C\C=C\CCCCCCCCCCCCCCC
Compound: 5,7-Nonadienal
SMILES: O=CCCC/C=C/C=C/C
Compound: N-formyl-L-methionine
SMILES: [H]C(=O)N[C@@H](CCSC)C(O)=O
Compound: 5-Hexenal
SMILES: O=CCCCC=C
Compound: 6,8,10,12-Pentadecatetraenal
SMILES: O=CCCCC/C=C/C=C/C=C/C=C/CC
Compound: 9,12-Octadecadienal
SMILES: O=CCCCCCCC/C=C/C\C=C\CCCCC
Compound: (E,E)-2,4-Octadienal
SMILES: O=C\C=C\C=C\CCC
Compound: Adipamide
SMILES: O=C(N)CCCCC(=O)N
Compound: Arachidonoylmorpholine
SMILES: O1CCN(CC1)C(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC
Compound: Herculin
SMILES: O=C(NCC(C)C)\C=C\CCCC/C=C/CCC
Compound: N-(1R-Methyl-propyl) arachidonoyl amine
SMILES: O=C(N[C@@H](CC)C)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC
Compound: N-Arachidonoyl D-serine
SMILES: O=C(N[C@H](CO)C(O)=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC
Compound: N-Arachidonoyl glutamic acid
SMILES: O=C(N[C@@H](CCC(O)=O)C(O)=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC
Compound: UDP-4-dehydro-6-deoxy-D-glucose
SMILES: C[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)C1=O
Compound: N-Arachidonoyl glutamine
SMILES: O=C(N[C@@H](CCC(=O)N)C(O)=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC
Compound: N-Arachidonoyl histidine
SMILES: O=C(N[C@@H](CC=1NC=NC1)C(O)=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC
Compound: N-Arachidonoyl isoleucine
SMILES: OC(=O)[C@@H](NC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)[C@H](CC)C
Compound: N-Arachidonoyl tyrosine
SMILES: O=C(N[C@@H](CC1=CC=C(O)C=C1)C(O)=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC
Compound: N-Docosahexaenoyl glutamine
SMILES: OC(=O)[C@@H](NC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)CCC(=O)N
Compound: N-Docosahexaenoyl histidine
SMILES: OC(=O)[C@@H](NC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)CC=1NC=NC1
Compound: N-Docosahexaenoyl phenylalanine
SMILES: OC(=O)[C@@H](NC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)CC1=CC=CC=C1
Compound: N-Ethyl N-(2-hydroxy-ethyl) arachidonoyl amine
SMILES: O=C(N(CCO)CC)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC
Compound: N-Isobutyl-2,4,8,10,12-tetradecapentaenamide
SMILES: O=C(NCC(C)C)\C=C\C=C\CC/C=C/C=C/C=C/C
Compound: N-Linoleoyl taurine
SMILES: S(O)(=O)(=O)CCNC(=O)CCCCCCC/C=C\C/C=C\CCCCC
Compound: sym-homospermidine
SMILES: NCCCCNCCCCN
Compound: N-Linoleoyl valine
SMILES: O=C(N[C@@H](C(C)C)C(O)=O)CCCCCCC/C=C\C/C=C\CCCCC
Compound: N-Oleoyl alanine
SMILES: O=C(N[C@@H](C)C(O)=O)CCCCCCC/C=C\CCCCCCCC
Compound: N-Oleoyl asparagine
SMILES: O=C(N[C@@H](CC(=O)N)C(O)=O)CCCCCCC/C=C\CCCCCCCC
Compound: N-Oleoyl GABA
SMILES: O=C(NCCCC(O)=O)CCCCCCC/C=C\CCCCCCCC
Compound: N-Oleoyl histidine
SMILES: O=C(N[C@@H](CC=1NC=NC1)C(O)=O)CCCCCCC/C=C\CCCCCCCC
Compound: N-Oleoyl methionine
SMILES: S(CC[C@H](NC(=O)CCCCCCC/C=C\CCCCCCCC)C(O)=O)C
Compound: N-Oleoyl proline
SMILES: O=C(N1[C@@H](CCC1)C(O)=O)CCCCCCC/C=C\CCCCCCCC
Compound: N-Oleoyl tryptophan
SMILES: O=C(N[C@@H](CC=1C=2C(NC1)=CC=CC2)C(O)=O)CCCCCCC/C=C\CCCCCCCC
Compound: N-Oleoyl tyrosine
SMILES: O=C(N[C@@H](CC1=CC=C(O)C=C1)C(O)=O)CCCCCCC/C=C\CCCCCCCC
Compound: N-Palmitoyl alanine
SMILES: O=C(N[C@@H](C)C(O)=O)CCCCCCCCCCCCCCC
Compound: ethanethioic S-acid
SMILES: CC(S)=O
Compound: N-Palmitoyl GABA
SMILES: O=C(NCCCC(O)=O)CCCCCCCCCCCCCCC
Compound: N-Palmitoyl glutamic acid
SMILES: O=C(N[C@@H](CCC(O)=O)C(O)=O)CCCCCCCCCCCCCCC
Compound: N-Palmitoyl glutamine
SMILES: O=C(N[C@@H](CCC(=O)N)C(O)=O)CCCCCCCCCCCCCCC
Compound: N-Palmitoyl histidine
SMILES: O=C(N[C@@H](CC=1NC=NC1)C(O)=O)CCCCCCCCCCCCCCC
Compound: N-Palmitoyl isoleucine
SMILES: O=C(N[C@@H]([C@H](CC)C)C(O)=O)CCCCCCCCCCCCCCC
Compound: N-Palmitoyl leucine
SMILES: O=C(N[C@@H](CC(C)C)C(O)=O)CCCCCCCCCCCCCCC
Compound: N-Palmitoyl phenylalanine
SMILES: O=C(N[C@@H](CC1=CC=CC=C1)C(O)=O)CCCCCCCCCCCCCCC
Compound: N-Palmitoyl proline
SMILES: O=C(N1[C@@H](CCC1)C(O)=O)CCCCCCCCCCCCCCC
Compound: N-Palmitoyl serine
SMILES: O=C(N[C@@H](CO)C(O)=O)CCCCCCCCCCCCCCC
Compound: N-Palmitoyl threonine
SMILES: O=C(N[C@@H]([C@H](O)C)C(O)=O)CCCCCCCCCCCCCCC
Compound: CMP-N-acetyl-beta-neuraminic acid
SMILES: [H][C@]1(O[C@](C[C@H](O)[C@H]1NC(C)=O)(OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O)C(O)=O)[C@H](O)[C@H](O)CO
Compound: N-Palmitoyl tryptophan
SMILES: O=C(N[C@@H](CC=1C=2C(NC1)=CC=CC2)C(O)=O)CCCCCCCCCCCCCCC
Compound: N-Palmitoyl tyrosine
SMILES: O=C(N[C@@H](CC1=CC=C(O)C=C1)C(O)=O)CCCCCCCCCCCCCCC
Compound: N-Palmitoyl valine
SMILES: O=C(N[C@@H](C(C)C)C(O)=O)CCCCCCCCCCCCCCC
Compound: N-Stearoyl alanine
SMILES: O=C(N[C@@H](C)C(O)=O)CCCCCCCCCCCCCCCCC
Compound: N-Stearoyl arginine
SMILES: O=C(N[C@@H](CCN=C(N)N)C(O)=O)CCCCCCCCCCCCCCCCC
Compound: N-Stearoyl GABA
SMILES: O=C(NCCCC(O)=O)CCCCCCCCCCCCCCCCC
Compound: N-Stearoyl glutamic acid
SMILES: O=C(N[C@@H](CCC(O)=O)C(O)=O)CCCCCCCCCCCCCCCCC
Compound: N-Stearoyl glutamine
SMILES: O=C(N[C@@H](CCC(=O)N)C(O)=O)CCCCCCCCCCCCCCCCC
Compound: N-Stearoyl histidine
SMILES: O=C(N[C@@H](CC=1NC=NC1)C(O)=O)CCCCCCCCCCCCCCCCC
Compound: quercetin 3,3',7-trissulfate
SMILES: Oc1ccc(cc1OS(O)(=O)=O)-c1oc2cc(OS(O)(=O)=O)cc(O)c2c(=O)c1OS(O)(=O)=O
Compound: N-Stearoyl phenylalanine
SMILES: O=C(N[C@@H](CC1=CC=CC=C1)C(O)=O)CCCCCCCCCCCCCCCCC
Compound: N-Stearoyl proline
SMILES: O=C(N1[C@@H](CCC1)C(O)=O)CCCCCCCCCCCCCCCCC
Compound: N-Stearoyl serine
SMILES: O=C(N[C@@H](CO)C(O)=O)CCCCCCCCCCCCCCCCC
Compound: N-Stearoyl tryptophan
SMILES: O=C(N[C@@H](CC=1C=2C(NC1)=CC=CC2)C(O)=O)CCCCCCCCCCCCCCCCC
Compound: N-Stearoyl tyrosine
SMILES: O=C(N[C@@H](CC1=CC=C(O)C=C1)C(O)=O)CCCCCCCCCCCCCCCCC
Compound: N-Stearoyl valine
SMILES: O=C(N[C@@H](C(C)C)C(O)=O)CCCCCCCCCCCCCCCCC
Compound: Pipericine
SMILES: O=C(NCC(C)C)\C=C\C=C\CCCCCCCCCCCCC
Compound: 11,12-DiHETrE-EA
SMILES: OC(C(O)C/C=C\C/C=C\CCCC(=O)NCCO)C/C=C\CCCCC
Compound: 11Z,14Z,17Z-Eicosatrienoyl-EA
SMILES: O=C(NCCO)CCCCCCCCC/C=C\C/C=C\C/C=C\CC
Compound: 14,15-DiHETrE-EA
SMILES: OC(CCCCC)C(O)C/C=C\C/C=C\C/C=C\CCCC(=O)NCCO
Compound: triacetic acid
SMILES: CC(=O)CC(=O)CC(O)=O
Compound: 15-HETE-EA
SMILES: OC(CCCCC)/C=C/C=C\C/C=C\C/C=C\CCCC(=O)NCCO
Compound: 5,6-DiHETrE-EA
SMILES: OC(CCCC(=O)NCCO)C(O)C/C=C\C/C=C\C/C=C\CCCCC
Compound: 8,9-DiHETrE-EA
SMILES: OC(C(O)C/C=C\C/C=C\CCCCC)C/C=C\CCCC(=O)NCCO
Compound: Docosatetraenoyl Ethanolamide
SMILES: O=C(NCCO)CCCCCC=CCC=CCC=CCC=CCC
Compound: Erucicoyl-EA
SMILES: O=C(NCCO)CCCCCCCCCCC/C=C\CCCCCCCC
Compound: gamma-Linolenoyl-EA
SMILES: O=C(NCCO)CCCC/C=C\C/C=C\C/C=C\CCCCC
Compound: Lignoceroyl-EA
SMILES: O=C(NCCO)CCCCCCCCCCCCCCCCCCCCCCC
Compound: Margaroyl-EA
SMILES: O=C(NCCO)CCCCCCCCCCCCCCCC
Compound: Mead acid-EA
SMILES: O=C(NCCO)CCC/C=C\C/C=C\C/C=C\CCCCCCCC
Compound: Pentadecanoyl-EA
SMILES: O=C(NCCO)CCCCCCCCCCCCCC
Compound: luteolin 7-O-[(beta-D-glucosyluronic acid)-(1->2)-(beta-D-glucosiduronic acid)]
SMILES: O[C@H]1[C@H](O[C@H]2[C@@H](O[C@@H]([C@@H](O)[C@@H]2O)C(O)=O)Oc2ccc3c(c2)oc(cc3=O)-c2ccc(O)c(O)c2)O[C@@H]([C@@H](O)[C@@H]1O)C(O)=O
Compound: Tricosanoyl-EA
SMILES: O=C(NCCO)CCCCCCCCCCCCCCCCCCCCCC
Compound: Docosanamide
SMILES: O=C(N)CCCCCCCCCCCCCCCCCCCCC
Compound: Elaidamide
SMILES: O=C(N)CCCCCCC\C=C\CCCCCCCC
Compound: Tridecanamide
SMILES: O=C(N)CCCCCCCCCCCC
Compound: 1-Hexadecylamine
SMILES: NCCCCCCCCCCCCCCCC
Compound: Tetradecylamine
SMILES: NCCCCCCCCCCCCCC
Compound: CAR(13:0)
SMILES: O([C@@H](C[N+](C)(C)C)CC([O-])=O)C(=O)CCCCCCCCCCCC
Compound: CAR(15:0)
SMILES: O([C@@H](C[N+](C)(C)C)CC([O-])=O)C(=O)CCCCCCCCCCCCCC
Compound: CAR(18:1(11E))
SMILES: O([C@H]([N+](C)(C)C)CCC([O-])=O)C(=O)CCCCCCCCC/C=C/CCCCCC
Compound: CAR(19:0)
SMILES: O([C@@H](C[N+](C)(C)C)CC([O-])=O)C(=O)CCCCCCCCCCCCCCCCCC
Compound: 3-phospho-D-erythronic acid
SMILES: OC[C@@H](OP(O)(O)=O)[C@@H](O)C(O)=O
Compound: CAR(21:0)
SMILES: O([C@@H](C[N+](C)(C)C)CC([O-])=O)C(=O)CCCCCCCCCCCCCCCCCCCC
Compound: CAR(24:0)
SMILES: O([C@@H](C[N+](C)(C)C)CC([O-])=O)C(=O)CCCCCCCCCCCCCCCCCCCCCCC
Compound: CAR(26:0)
SMILES: O([C@@H](C[N+](C)(C)C)CC([O-])=O)C(=O)CCCCCCCCCCCCCCCCCCCCCCCCC
Compound: CAR(DC12:0)
SMILES: O([C@@H](C[N+](C)(C)C)CC([O-])=O)C(=O)CCCCCCCCCCC(O)=O
Compound: CAR(DC13:0)
SMILES: O([C@@H](C[N+](C)(C)C)CC([O-])=O)C(=O)CCCCCCCCCCCC(O)=O
Compound: CAR(DC14:0)
SMILES: O([C@@H](C[N+](C)(C)C)CC([O-])=O)C(=O)CCCCCCCCCCCCC(O)=O
Compound: CAR(DC15:0)
SMILES: O([C@@H](C[N+](C)(C)C)CC([O-])=O)C(=O)CCCCCCCCCCCCCC(O)=O
Compound: CAR(DC18:0)
SMILES: O([C@@H](C[N+](C)(C)C)CC([O-])=O)C(=O)CCCCCCCCCCCCCCCCC(O)=O
Compound: CAR(DC19:0)
SMILES: O([C@@H](C[N+](C)(C)C)CC([O-])=O)C(=O)CCCCCCCCCCCCCCCCCC(O)=O
Compound: CAR(DC20:0)
SMILES: O([C@@H](C[N+](C)(C)C)CC([O-])=O)C(=O)CCCCCCCCCCCCCCCCCCC(O)=O
Compound: CAR(DC21:0)
SMILES: O([C@@H](C[N+](C)(C)C)CC([O-])=O)C(=O)CCCCCCCCCCCCCCCCCCCC(O)=O
Compound: CAR(DC22:0)
SMILES: O([C@@H](C[N+](C)(C)C)CC([O-])=O)C(=O)CCCCCCCCCCCCCCCCCCCCC(O)=O
Compound: 2E-Hexadecenoyl-CoA
SMILES: S(CCNC(=O)CCNC(=O)[C@H](O)C(COP(OP(OC[C@H]1O[C@@H](N2C3=NC=NC(N)=C3N=C2)C(O)[C@H]1OP(O)(O)=O)(O)=O)(O)=O)(C)C)C(=O)\C=C\CCCCCCCCCCCCC
Compound: 2-Methyl-3-hydroxybutyryl-CoA
SMILES: S(CCNC(=O)CCNC(=O)C(O)C(COP(OP(OC[C@H]1O[C@@H](N2C3=NC=NC(N)=C3N=C2)[C@H](O)[C@@H]1OP(O)(O)=O)(O)=O)(O)=O)(C)C)C(=O)[C@H]([C@@H](O)C)C
Compound: 3-Hydroxypalmitoyl-CoA
SMILES: S(C(=O)C[C@@H](O)CCCCCCCCCCCCC)CCNC(=O)CCNC(=O)[C@H](O)C(COP(OP(OC[C@H]1O[C@@H](N2C3=NC=NC(N)=C3N=C2)C(O)[C@H]1OP(O)(O)=O)(O)=O)(O)=O)(C)C
Compound: 3Z-Dodecenoyl-CoA
SMILES: S(CCNC(=O)CCNC(=O)[C@H](O)C(COP(OP(OC[C@H]1O[C@@H](N2C3=NC=NC(N)=C3N=C2)C(O)[C@H]1OP(O)(O)=O)(O)=O)(O)=O)(C)C)C(=O)C/C=C\CCCCCCCC
Compound: CoA(12:0(3Ke))
SMILES: S(CCNC(=O)CCNC(=O)[C@H](O)C(COP(OP(OC[C@H]1O[C@@H](N2C3=NC=NC(N)=C3N=C2)C(O)C1OP(O)(O)=O)(O)=O)(O)=O)(C)C)C(=O)CC(=O)CCCCCCCCC
Compound: Dimethylnonanoyl-CoA
SMILES: S(C(=O)CCC(CCCC(C)C)C)CCNC(=O)CCNC(=O)[C@H](O)C(COP(OP(OC[C@H]1O[C@@H](N2C3=NC=NC(N)=C3N=C2)C(O)[C@H]1OP(O)(O)=O)(O)=O)(O)=O)(C)C
Compound: Salicyl-CoA
SMILES: S(CCNC(=O)CCNC(=O)C(O)C(COP(OP(OC[C@H]1O[C@@H](N2C3=NC=NC(N)=C3N=C2)[C@H](O)[C@@H]1OP(O)(O)=O)(O)=O)(O)=O)(C)C)C(=O)C=4C(=CC=CC4)C
Compound: 2,6Z-Nonadien-4-olide
SMILES: O1C(C/C=C\CC)C=CC1=O
Compound: 2-phenylacetamide
SMILES: NC(=O)Cc1ccccc1
Compound: 2S-Hydroxy-2-isopropylbutano-3S-lactone
SMILES: O1[C@H]([C@@](O)(C(C)C)C1=O)C
Compound: CAR(11:0)
SMILES: O([C@@H](C[N+](C)(C)C)CC([O-])=O)C(=O)CCCCCCCCCC
Compound: CAR(3:0(Me2))
SMILES: O(C(C[N+](C)(C)C)CC([O-])=O)C(=O)C(C)(C)C
Compound: CAR(3:0(OH))
SMILES: O([C@H](C[N+](C)(C)C)CC([O-])=O)C(=O)CCO
Compound: CAR(5:0)
SMILES: O([C@H](C[N+](C)(C)C)CC([O-])=O)C(=O)CCCC
Compound: CAR(DC10:0)
SMILES: O([C@@H](C[N+](C)(C)C)CC([O-])=O)C(=O)CCCCCCCCC(O)=O
Compound: CAR(DC11:0)
SMILES: O([C@@H](C[N+](C)(C)C)CC([O-])=O)C(=O)CCCCCCCCCC(O)=O
Compound: CAR(DC3:0(2Me))
SMILES: O([C@H](C[N+](C)(C)C)CC([O-])=O)C(=O)C(C)C(O)=O
Compound: Glutarylcarnitine
SMILES: O([C@H](C[N+](C)(C)C)CC([O-])=O)C(=O)CCCC(O)=O
Compound: CAR(DC7:0)
SMILES: O([C@H]([N+](C)(C)C)CCC([O-])=O)C(=O)CCCCCC(O)=O
Compound: tetrahydropalmatine
SMILES: [H][C@@]12Cc3ccc(OC)c(OC)c3CN1CCc1cc(OC)c(OC)cc21
Compound: CAR(DC8:0)
SMILES: O([C@@H](C[N+](C)(C)C)CC([O-])=O)C(=O)CCCCCCC(O)=O
Compound: CAR(DC9:0)
SMILES: O([C@@H](C[N+](C)(C)C)CC([O-])=O)C(=O)CCCCCCCC(O)=O
Compound: Dibutyl decanedioate
SMILES: O(C(=O)CCCCCCCCC(OCCCC)=O)CCCC
Compound: Ethyl hydrogen fumarate
SMILES: O(CC)C(=O)/C=C\C(O)=O
Compound: gamma-Linolenyl carnitine
SMILES: O([C@H]([N+](C)(C)C)CCC([O-])=O)C(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC
Compound: Methyl 2-(methylthio)butyrate
SMILES: S(C(CC)C(OC)=O)C
Compound: Methyl 5-acetoxyhexanoate
SMILES: O(C(CCCC(OC)=O)C)C(=O)C
Compound: pentyl octanoate
SMILES: CCCCCCCC(=O)OCCCCC
Compound: Undecanoylcholine
SMILES: O(CC[N+](C)(C)C)C(=O)CCCCCCCCCC
Compound: 2Z,13E-Octadecadienyl acetate
SMILES: O(C/C=C\CCCCCCCCC/C=C/CCCC)C(=O)C
Compound: 3-Mercaptohexyl butyrate
SMILES: SC(CCC)CCOC(=O)CCC
Compound: 7E,9E,11-Dodecatrienyl acetate
SMILES: O(CCCCCC/C=C/C=C/C=C)C(=O)C
Compound: Arachidyl linoleate
SMILES: O(CCCCCCCCCCCCCCCCCCCC)C(=O)CCCCCCC/C=C\C/C=C\CCCCC
Compound: Arachidyl linolenate
SMILES: O(CCCCCCCCCCCCCCCCCCCC)C(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC
Compound: Arachidyl myristoleate
SMILES: O(CCCCCCCCCCCCCCCCCCCC)C(=O)CCCCCCC/C=C\CCCC
Compound: Behenyl linoleate
SMILES: O(CCCCCCCCCCCCCCCCCCCCCC)C(=O)CCCCCCC/C=C\C/C=C\CCCCC
Compound: Behenyl linolenate
SMILES: O(CCCCCCCCCCCCCCCCCCCCCC)C(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC
Compound: Behenyl myristoleate
SMILES: O(CCCCCCCCCCCCCCCCCCCCCC)C(=O)CCCCCCC/C=C\CCCC
Compound: Behenyl oleate
SMILES: O(CCCCCCCCCCCCCCCCCCCCCC)C(=O)CCCCCCC/C=C\CCCCCCCC
Compound: Dodecyl acetate
SMILES: O(CCCCCCCCCCCC)C(=O)C
Compound: Elaidyl palmitate
SMILES: O(CCCCCCCC/C=C/CCCCCCCC)C(=O)CCCCCCCCCCCCCCC
Compound: Heptyl acetate
SMILES: O(CCCCCCC)C(=O)C
Compound: Lauryl linoleate
SMILES: O(CCCCCCCCCCCC)C(=O)CCCCCCC/C=C\C/C=C\CCCCC
Compound: Lauryl linolenate
SMILES: O(CCCCCCCCCCCC)C(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC
Compound: Lauryl myristoleate
SMILES: O(CCCCCCCCCCCC)C(=O)CCCCCCC/C=C\CCCC
Compound: Lauryl oleate
SMILES: O(CCCCCCCCCCCC)C(=O)CCCCCCC/C=C\CCCCCCCC
Compound: Linolenyl arachidate
SMILES: O(C(=O)CCCCCCCCCCCCCCCCCCC)CCCCCCCC/C=C\C/C=C\C/C=C\CC
Compound: Linolenyl behenate
SMILES: O(C(=O)CCCCCCCCCCCCCCCCCCCCC)CCCCCCCC/C=C\C/C=C\C/C=C\CC
Compound: Linolenyl laurate
SMILES: O(CCCCCCCC/C=C\C/C=C\C/C=C\CC)C(=O)CCCCCCCCCCC
Compound: Linolenyl linoleate
SMILES: O(CCCCCCCC/C=C\C/C=C\C/C=C\CC)C(=O)CCCCCCC/C=C\C/C=C\CCCCC
Compound: sphinganine
SMILES: CCCCCCCCCCCCCCC[C@@H](O)[C@@H](N)CO
Compound: Linolenyl linolenate
SMILES: O(CCCCCCCC/C=C\C/C=C\C/C=C\CC)C(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC
Compound: Linolenyl myristate
SMILES: O(CCCCCCCC/C=C\C/C=C\C/C=C\CC)C(=O)CCCCCCCCCCCCC
Compound: Linolenyl oleate
SMILES: O(CCCCCCCC/C=C\C/C=C\C/C=C\CC)C(=O)CCCCCCC/C=C\CCCCCCCC
Compound: Linolenyl palmitate
SMILES: O(CCCCCCCC/C=C\C/C=C\C/C=C\CC)C(=O)CCCCCCCCCCCCCCC
Compound: Linolenyl palmitatoleate
SMILES: O(CCCCCCCC/C=C\C/C=C\C/C=C\CC)C(=O)CCCCCCC/C=C\CCCCCC
Compound: Linolenyl stearate
SMILES: O(CCCCCCCC/C=C\C/C=C\C/C=C\CC)C(=O)CCCCCCCCCCCCCCCCC
Compound: Linoleyl arachidate
SMILES: O(C(=O)CCCCCCCCCCCCCCCCCCC)CCCCCCCC/C=C\C/C=C\CCCCC
Compound: Linoleyl arachidonate
SMILES: O(CCCCCCCC/C=C\C/C=C\CCCCC)C(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC
Compound: Linoleyl behenate
SMILES: O(C(=O)CCCCCCCCCCCCCCCCCCCCC)CCCCCCCC/C=C\C/C=C\CCCCC
Compound: Linoleyl laurate
SMILES: O(CCCCCCCC/C=C\C/C=C\CCCCC)C(=O)CCCCCCCCCCC
Compound: anthranilate
SMILES: Nc1ccccc1C([O-])=O
Compound: Linoleyl linoleate
SMILES: O(CCCCCCCC/C=C\C/C=C\CCCCC)C(=O)CCCCCCC/C=C\C/C=C\CCCCC
Compound: Linoleyl linolenate
SMILES: O(CCCCCCCC/C=C\C/C=C\CCCCC)C(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC
Compound: Linoleyl myristate
SMILES: O(CCCCCCCC/C=C\C/C=C\CCCCC)C(=O)CCCCCCCCCCCCC
Compound: Linoleyl myristoleate
SMILES: O(CCCCCCCC/C=C\C/C=C\C/C=C\CC)C(=O)CCCCCCC/C=C\CCCC
Compound: Linoleyl oleate
SMILES: O(CCCCCCCC/C=C\C/C=C\CCCCC)C(=O)CCCCCCC/C=C\CCCCCCCC
Compound: Linoleyl palmitate
SMILES: O(CCCCCCCC/C=C\C/C=C\CCCCC)C(=O)CCCCCCCCCCCCCCC
Compound: Linoleyl palmitatoleate
SMILES: O(CCCCCCCC/C=C\C/C=C\CCCCC)C(=O)CCCCCCC/C=C\CCCCCC
Compound: Linoleyl stearate
SMILES: O(CCCCCCCC/C=C\C/C=C\CCCCC)C(=O)CCCCCCCCCCCCCCCCC
Compound: Mayolene-16
SMILES: O(C(=O)CCCCCCCCCCCCCCC)[C@H](/C=C\CCCCCCCC(O)=O)/C=C\C/C=C\CC
Compound: Mayolene-18
SMILES: O(C(=O)CCCCCCCCCCCCCCCCC)[C@H](/C=C\CCCCCCCC(O)=O)/C=C\C/C=C\CC
Compound: 5,10-methylenetetrahydromethanopterin
SMILES: [H][C@]12[C@H](C)Nc3nc(N)[nH]c(=O)c3N1CN([C@@H]2C)c1ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]2O[C@H](COP(O)(=O)O[C@@H](CCC(O)=O)C(O)=O)[C@@H](O)[C@H]2O)cc1
Compound: Myristoleyl arachidate
SMILES: O(CCCCCCCC/C=C\CCCC)C(=O)CCCCCCCCCCCCCCCCCCC
Compound: Myristoleyl arachidonate
SMILES: O(CCCCCCCC/C=C\CCCC)C(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC
Compound: Myristoleyl behenate
SMILES: O(CCCCCCCC/C=C\CCCC)C(=O)CCCCCCCCCCCCCCCCCCCCC
Compound: Myristoleyl laurate
SMILES: O(CCCCCCCC/C=C\CCCC)C(=O)CCCCCCCCCCC
Compound: Myristoleyl linoleate
SMILES: O(CCCCCCCC/C=C\CCCC)C(=O)CCCCCCC/C=C\C/C=C\CCCCC
Compound: Myristoleyl linolenate
SMILES: O(CCCCCCCC/C=C\CCCC)C(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC
Compound: Myristoleyl myristate
SMILES: O(CCCCCCCC/C=C\CCCC)C(=O)CCCCCCCCCCCCC
Compound: Myristoleyl myristoleate
SMILES: O(CCCCCCCC/C=C\CCCC)C(=O)CCCCCCC/C=C\CCCC
Compound: Myristoleyl oleate
SMILES: O(CCCCCCCC/C=C\CCCC)C(=O)CCCCCCC/C=C\CCCCCCCC
Compound: Myristoleyl palmitate
SMILES: O(CCCCCCCC/C=C\CCCC)C(=O)CCCCCCCCCCCCCCC
Compound: 3-hydroxyquinolin-4(1H)-one
SMILES: Oc1c[nH]c2ccccc2c1=O
Compound: Myristoleyl palmitoleate
SMILES: O(CCCCCCCC/C=C\CCCC)C(=O)CCCCCCC/C=C\CCCCCC
Compound: Myristoleyl stearate
SMILES: O(CCCCCCCC/C=C\CCCC)C(=O)CCCCCCCCCCCCCCCCC
Compound: Myristyl linoleate
SMILES: O(CCCCCCCCCCCCCC)C(=O)CCCCCCC/C=C\C/C=C\CCCCC
Compound: Myristyl linolenate
SMILES: O(CCCCCCCCCCCCCC)C(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC
Compound: Myristyl oleate
SMILES: O(CCCCCCCCCCCCCC)C(=O)CCCCCCC/C=C\CCCCCCCC
Compound: Oleyl arachidate
SMILES: O(CCCCCCCC/C=C\CCCCCCCC)C(=O)CCCCCCCCCCCCCCCCCCC
Compound: Oleyl arachidonate
SMILES: O(CCCCCCCC/C=C\CCCCCCCC)C(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC
Compound: Oleyl behenate
SMILES: O(CCCCCCCC/C=C\CCCCCCCC)C(=O)CCCCCCCCCCCCCCCCCCCCC
Compound: Oleyl laurate
SMILES: O(CCCCCCCC/C=C\CCCCCCCC)C(=O)CCCCCCCCCCC
Compound: Oleyl linoleate
SMILES: O(CCCCCCCC/C=C\CCCCCCCC)C(=O)CCCCCCC/C=C\C/C=C\CCCCC
Compound: N(6)-hydroxy-L-lysine
SMILES: N[C@@H](CCCCNO)C(O)=O
Compound: Oleyl linolenate
SMILES: O(CCCCCCCC/C=C\CCCCCCCC)C(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC
Compound: Oleyl myristate
SMILES: O(CCCCCCCC/C=C\CCCCCCCC)C(=O)CCCCCCCCCCCCC
Compound: Oleyl myristoleate
SMILES: O(CCCCCCCC/C=C\CCCCCCCC)C(=O)CCCCCCC/C=C\CCCC
Compound: Oleyl palmitate
SMILES: O(CCCCCCCC/C=C\CCCCCCCC)C(=O)CCCCCCCCCCCCCCC
Compound: Oleyl palmitoleate
SMILES: O(CCCCCCCC/C=C\CCCCCCCC)C(=O)CCCCCCC/C=C\CCCCCC
Compound: Oleyl stearate
SMILES: O(CCCCCCCC/C=C\CCCCCCCC)C(=O)CCCCCCCCCCCCCCCCC
Compound: Palmitoleyl arachidate
SMILES: O(CCCCCCCC/C=C\CCCCCC)C(=O)CCCCCCCCCCCCCCCCCCC
Compound: Palmitoleyl arachidonate
SMILES: O(CCCCCCCC/C=C\CCCCCC)C(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC
Compound: Palmitoleyl behenate
SMILES: O(CCCCCCCC/C=C\CCCCCC)C(=O)CCCCCCCCCCCCCCCCCCCCC
Compound: Palmitoleyl laurate
SMILES: O(CCCCCCCC/C=C\CCCCCC)C(=O)CCCCCCCCCCC
Compound: Palmitoleyl linoleate
SMILES: O(CCCCCCCC/C=C\CCCCCC)C(=O)CCCCCCC/C=C\C/C=C\CCCCC
Compound: Palmitoleyl linolenate
SMILES: O(CCCCCCCC/C=C\CCCCCC)C(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC
Compound: Palmitoleyl myristate
SMILES: O(CCCCCCCC/C=C\CCCCCC)C(=O)CCCCCCCCCCCCC
Compound: Palmitoleyl myristoleate
SMILES: O(CCCCCCCC/C=C\CCCCCC)C(=O)CCCCCCC/C=C\CCCC
Compound: Palmitoleyl palmitate
SMILES: O(CCCCCCCC/C=C\CCCCCC)C(=O)CCCCCCCCCCCCCCC
Compound: Palmitoleyl palmitoleate
SMILES: O(CCCCCCCC/C=C\CCCCCC)C(=O)CCCCCCC/C=C\CCCCCC
Compound: Palmitoleyl stearate
SMILES: O(CCCCCCCC/C=C\CCCCCC)C(=O)CCCCCCCCCCCCCCCCC
Compound: Palmityl linoleate
SMILES: O(CCCCCCCCCCCCCCCC)C(=O)CCCCCCC/C=C\C/C=C\CCCCC
Compound: Palmityl linolenate
SMILES: O(CCCCCCCCCCCCCCCC)C(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC
Compound: Palmityl myristoleate
SMILES: O(CCCCCCCCCCCCCCCC)C(=O)CCCCCCC/C=C\CCCC
Compound: 3-ethylcatechol
SMILES: CCc1cccc(O)c1O
Compound: Pentadecyl palmitoleate
SMILES: O(CCCCCCCCCCCCCCC)C(=O)CCCCCCC/C=C\CCCCCC
Compound: Polyoxyethylene dioleate
SMILES: O(C(=O)CCCCCCC/C=C\CCCCCCCC)CCOC(=O)CCCCCCC/C=C\CCCCCCCC
Compound: Stearyl linoleate
SMILES: O(CCCCCCCCCCCCCCCCCC)C(=O)CCCCCCC/C=C\C/C=C\CCCCC
Compound: Stearyl linolenate
SMILES: O(CCCCCCCCCCCCCCCCCC)C(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC
Compound: Stearyl myristoleate
SMILES: O(CCCCCCCCCCCCCCCCCC)C(=O)CCCCCCC/C=C\CCCC
Compound: 10,22-Dimethyldotriacontane
SMILES: C(CCCCCCCCCCCC(CCCCCCCCC)C)(CCCCCCCCCC)C
Compound: 13,17,21-Trimethyltritriacontane
SMILES: C(CCCC(CCCCCCCCCCCC)C)(CCCC(CCCCCCCCCCCC)C)C
Compound: 13,17-Dimethyl-1-pentatriacontene
SMILES: C(CCCC(CCCCCCCCCCC=C)C)(CCCCCCCCCCCCCCCCCC)C
Compound: 13,17-Dimethyl-1-tritriacontene
SMILES: C(CCCC(CCCCCCCCCCC=C)C)(CCCCCCCCCCCCCCCC)C
Compound: 13-Methyl-1-hentriacontene
SMILES: C(CCCCCCCCCCCCCCCCCC)(CCCCCCCCCCC=C)C
Compound: 13-Methyl-1-tritriacontene
SMILES: C(CCCCCCCCCCCCCCCCCCCC)(CCCCCCCCCCC=C)C
Compound: 13-Methylheptatriacontane
SMILES: C(CCCCCCCCCCCCCCCCCCCCCCCC)(CCCCCCCCCCCC)C
Compound: 1,4-dimethylcyclohexane
SMILES: CC1CCC(C)CC1
Compound: 15-Methyltetratriacontane
SMILES: C(CCCCCCCCCCCCCCCCCCC)(CCCCCCCCCCCCCC)C
Compound: (21-Methyl-8Z-pentatriacontene
SMILES: C(CCCCCCCCCCCCCC)(CCCCCCCCCCC/C=C\CCCCCCC)C
Compound: 2,3,4-trimethylpentane
SMILES: CC(C)C(C)C(C)C
Compound: 2,6,10-Trimethyl-2,4Z,6Z,10Z-dodecatetraene
SMILES: C(C\C=C(/C=C\C=C(C)C)\C)/C(/C)=C/C
Compound: 3-ethylpentane
SMILES: CCC(CC)CC
Compound: 3-ethyl-3-methyldecane
SMILES: CCCCCCCC(C)(CC)CC
Compound: 3Z,6Z,9Z-Pentacosatriene
SMILES: C(CCCCCCC/C=C\C/C=C\C/C=C\CC)CCCCCCC
Compound: 6Z,9Z,20-Heneicosatriene
SMILES: C(CCCC/C=C\C/C=C\CCCCC)CCCCC=C
Compound: 6Z-Tetradecene
SMILES: C(CCCC)CC/C=C\CCCCC
Compound: 7Z,11Z-Heptacosadiene
SMILES: C(CCCCCCCC)CCCCCC/C=C\CC/C=C\CCCCCC
Compound: 7Z-Heneicosene
SMILES: C(CCCCCCC)CCCCC/C=C\CCCCCC
Compound: 9Z-Tritriacontene
SMILES: C(CCCCCCCCCCCC)CCCCCCCCCC/C=C\CCCCCCCC
Compound: methylcyclohexane
SMILES: CC1CCCCC1
Compound: trans-2-trans-4-Nonadiene
SMILES: C(C/C=C/C=C/CCCC)CC
Compound: 1,13-Tetradecadien-3-one
SMILES: O=C(CCCCCCCCCC=C)CC
Compound: 6-Undecanone
SMILES: O=C(CCCCC)CCCCC
Compound: 6Z,9Z-Heneicosadien-11-one
SMILES: O=C(CCCCCCCCCC)/C=C\C/C=C\CCCCC
Compound: 8-Nonen-2-one
SMILES: O=C(CCCCCC=C)C
Compound: (1S,2S)-3-Oxo-2-pentyl-cyclopentanebutanoic acid
SMILES: O=C1[C@H]([C@H](CC1)CCCC(O)=O)CCCCC
Compound: 8,13-DiHODE
SMILES: OC(CCCCCCC(O)=O)/C=C/C=C/C(O)CCCCC
Compound: 8R,11S-DiHODE
SMILES: O[C@H](CCCCCCC(O)=O)/C=C\[C@@H](O)/C=C\CCCCC
Compound: 9,14-DiHODE
SMILES: OC(CCCCCCCC(O)=O)/C=C/C=C/C(O)CCCC
Compound: gamma-12,13-DiHODE
SMILES: OC(CCCCC)C(O)C/C=C\C/C=C\CCCCC(O)=O
Compound: gamma-6,7-DiHODE
SMILES: OC(CCCCC(O)=O)C(O)C/C=C\C/C=C\CCCCC
Compound: gamma-9,10-DiHODE
SMILES: OC(C(O)C/C=C\CCCCC(O)=O)C/C=C\CCCCC
Compound: 5S,8R-DiHOME
SMILES: O[C@H](CC[C@@H](O)/C=C\CCCCCCCC)CCCC(O)=O
Compound: 7S,10S-diHOME
SMILES: O[C@@H](CCCCCCCC)/C=C/[C@@H](O)CCCCCC(O)=O
Compound: D-alanyl-D-alanine
SMILES: C[C@@H](N)C(=O)N[C@H](C)C(O)=O
Compound: 8R,11S-DiHOME
SMILES: O[C@@H](CCCCCCC)/C=C\[C@H](O)CCCCCCC(O)=O
Compound: 9,13-DiHOME(11)
SMILES: OC(CCCCCCCC(O)=O)C/C=C/C(O)CCCCC
Compound: 7S,8S-DiHOTrE
SMILES: O[C@@H](CCCCCC(O)=O)[C@@H](O)/C=C\C/C=C\C/C=C\CC
Compound: 9H-12(13)-EpODE
SMILES: O1[C@H]([C@H]1/C=C/[C@@H](O)CCCCCCCC(O)=O)C/C=C\CC
Compound: gamma-12(13)-EpODE
SMILES: O1[C@H]([C@H]1C/C=C\C/C=C/CCCCC(O)=O)CCCCC
Compound: gamma-6(7)-EpODE
SMILES: O1C(C1C/C=C\C/C=C\CCCCC)CCCCC(O)=O
Compound: gamma-9(10)-EpODE
SMILES: O1C(C1C/C=C\CCCCC(O)=O)C/C=C\CCCCC
Compound: 10R-HODE
SMILES: O[C@H](C/C=C\CCCCC)\C=C\CCCCCCC(O)=O
Compound: 10S-HODE
SMILES: O[C@@H](C/C=C\CCCCC)\C=C\CCCCCCC(O)=O
Compound: 12R-HODE
SMILES: O[C@@H](C/C=C\CCCCCCCC(O)=O)CC/C=C\CC
Compound: 3alpha,7alpha-dihydroxy-5beta-cholestan-26-oic acid
SMILES: [H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCCC(C)C(O)=O
Compound: 6-HODE
SMILES: OC(CCCCC(O)=O)CC/C=C\C/C=C\CCCCC
Compound: 8S-HODE
SMILES: O[C@@H](CCCCCCC(O)=O)/C=C\C/C=C\CCCCC
Compound: alpha-Artemisic acid
SMILES: OC(CCCCC)\C=C\C=C\CCCCCCCC(O)=O
Compound: Avenoleic acid
SMILES: O[C@H](CCC)C/C=C\C/C=C\CCCCCCCC(O)=O
Compound: Isoricinoleic acid
SMILES: OC(CCCCCCCC(O)=O)CC/C=C\CCCCC
Compound: 9R-HOME(10E)
SMILES: O[C@H](CCCCCCCC(O)=O)/C=C/CCCCCCC
Compound: 9R-HOME(12E)
SMILES: O[C@H](CCCCCCCC(O)=O)CC/C=C/CCCCC
Compound: 13S-HOTrE(gamma)
SMILES: O[C@@H](CCCCC)/C=C/C=C\C/C=C\CCCCC(O)=O
Compound: 2-HoTrE
SMILES: OC(CCCCCC/C=C\C/C=C\C/C=C\CC)C(O)=O
Compound: 12-HpODE
SMILES: O(O)C(C/C=C\CCCCCCCC(O)=O)/C=C/CCCC
Compound: 4-CDP-2-C-methyl-D-erythritol
SMILES: C[C@](O)(CO)[C@H](O)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O
Compound: 14-HpODE
SMILES: O(O)C(CCCC)/C=C/C\C=C\CCCCCCCC(O)=O
Compound: E,E-13-HpODE
SMILES: O(O)C(CCCCC)\C=C\C=C\CCCCCCCC(O)=O
Compound: E,E-9-HpODE
SMILES: O(O)C(CCCCCCCC(O)=O)/C=C/C=C/CCCCC
Compound: 11-HpOME
SMILES: O(O)C(CCCCCCCCCC(O)=O)/C=C\CCCCC
Compound: 11R-HpOME
SMILES: O(O)[C@H](CCCCCCCCCC(O)=O)/C=C\CCCCC
Compound: 8-HpOME
SMILES: O(O)C(CCCCCCC(O)=O)/C=C\CCCCCCCC
Compound: 8R-HpOME
SMILES: O(O)[C@H](CCCCCCC(O)=O)/C=C\CCCCCCCC
Compound: 12-HpOTrE
SMILES: O(O)C(C/C=C\CCCCCCCC(O)=O)/C=C/C=C/CC
Compound: 13S-HpOTrE(gamma)
SMILES: O(O)C(CCCCC)/C=C/C=C\C/C=C\CCCCC(O)=O
Compound: 16-HpOTrE
SMILES: OC(=O)CCCCCCC/C=C\C\C=C\C=C\C(OO)CC
Compound: 2R-HpOTrE
SMILES: O(O)[C@H](CCCCCC/C=C\C/C=C(/O)\C/C=C\CC)C(O)=O
Compound: 9-HpOTrE
SMILES: O(O)C(CCCCCCCC(O)=O)/C=C/C=C/C/C=C\CC
Compound: Epi-4'-hydroxyjasmonic acid
SMILES: O=C1[C@@H]([C@@H](CC1)CC(O)=O)C/C=C\C(O)C
Compound: 11-Hydroxystearic acid
SMILES: OC(CCCCCCCCCC(O)=O)CCCCCCC
Compound: 12,13-EpOME(9)
SMILES: O1C(C1C/C=C/CCCCCCCC(O)=O)CCCCC
Compound: 12-Hydroxy-10-octadecynoic acid
SMILES: OC(CCCCCC)C#CCCCCCCCCC(O)=O
Compound: 12-Oxo-9-octadecynoic acid
SMILES: O=C(CCCCCC)CC#CCCCCCCCC(O)=O
Compound: 17-Oxo-octadecanoic acid
SMILES: O=C(CCCCCCCCCCCCCCCC(O)=O)C
Compound: 7,8-Dihydroxy stearic acid
SMILES: OC(CCCCCCCCCC)C(O)CCCCCC(O)=O
Compound: 7-Keto-stearic acid
SMILES: O=C(CCCCCCCCCCC)CCCCCC(O)=O
Compound: N-hydroxy-4-aminobiphenyl
SMILES: C1(C2=CC=CC=C2)=CC=C(C=C1)NO
Compound: 8-Hydroxy-9,11-octadecadiynoic acid
SMILES: OC(CCCCCCC(O)=O)C#CC#CCCCCCC
Compound: 9,10-Dioxo-octadecanoic acid
SMILES: O=C(CCCCCCCC)C(=O)CCCCCCCC(O)=O
Compound: 9-Hydroxy-12-oxo-10-octadecenoic acid
SMILES: OC(CCCCCCCC(O)=O)/C=C/C(=O)CCCCCC
Compound: 9,12,13,TriHODE
SMILES: OC(CCCCCCCC(O)=O)/C=C/C(O)C(O)C/C=C/CC
Compound: 11,12,13-TriHOME
SMILES: OC(CCCCC)C(O)C(O)/C=C/CCCCCCCC(O)=O
Compound: 1-Methyl-1,3-cyclohexadiene
SMILES: C1CC=CC=C1C
Compound: Indole-3-acetyl-N-beta-D-glucose
SMILES: O1C(N2C=3C(C(=C2)CC(O)=O)=CC=CC3)[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
Compound: dApdA
SMILES: NC1=C2N=CN([C@H]3C[C@H](O)[C@@H](COP(O)(=O)O[C@H]4C[C@@H](O[C@@H]4CO)N4C=NC5=C(N)N=CN=C45)O3)C2=NC=N1
Compound: dApdC
SMILES: NC1=NC(=O)N(C=C1)[C@H]1C[C@H](O)[C@@H](COP(O)(=O)O[C@H]2C[C@@H](O[C@@H]2CO)N2C=NC3=C(N)N=CN=C23)O1
Compound: dApdG
SMILES: NC1=NC2=C(N=CN2[C@H]2C[C@H](O)[C@@H](COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3CO)N3C=NC4=C(N)N=CN=C34)O2)C(=O)N1
Compound: pregnenolone
SMILES: [H][C@@]12CC=C3C[C@@H](O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@H](CC[C@@]21[H])C(C)=O
Compound: dApdT
SMILES: CC1=CN([C@H]2C[C@H](O)[C@@H](COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3CO)N3C=NC4=C(N)N=CN=C34)O2)C(=O)NC1=O
Compound: dCpdA
SMILES: NC1=NC(=O)N(C=C1)[C@H]1C[C@H](OP(O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)N2C=NC3=C(N)N=CN=C23)[C@@H](CO)O1
Compound: dCpdC
SMILES: NC1=NC(=O)N(C=C1)[C@H]1C[C@H](O)[C@@H](COP(O)(=O)O[C@H]2C[C@@H](O[C@@H]2CO)N2C=CC(N)=NC2=O)O1
Compound: dCpdT
SMILES: CC1=CN([C@H]2C[C@H](O)[C@@H](COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3CO)N3C=CC(N)=NC3=O)O2)C(=O)NC1=O
Compound: dGpdA
SMILES: NC1=NC2=C(N=CN2[C@H]2C[C@H](OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3O)N3C=NC4=C(N)N=CN=C34)[C@@H](CO)O2)C(=O)N1
Compound: dGpdC
SMILES: NC1=NC2=C(N=CN2[C@H]2C[C@H](OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3O)N3C=CC(N)=NC3=O)[C@@H](CO)O2)C(=O)N1
Compound: dGpdG
SMILES: NC1=NC2=C(N=CN2[C@H]2C[C@H](O)[C@@H](COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3CO)N3C=NC4=C3N=C(N)NC4=O)O2)C(=O)N1
Compound: dGpdT
SMILES: CC1=CN([C@H]2C[C@H](O)[C@@H](COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3CO)N3C=NC4=C3N=C(N)NC4=O)O2)C(=O)NC1=O
Compound: dTpdA
SMILES: CC1=CN([C@H]2C[C@H](OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3O)N3C=NC4=C(N)N=CN=C34)[C@@H](CO)O2)C(=O)NC1=O
Compound: dTpdG
SMILES: CC1=CN([C@H]2C[C@H](OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3O)N3C=NC4=C3N=C(N)NC4=O)[C@@H](CO)O2)C(=O)NC1=O
Compound: oxaluric acid
SMILES: NC(=O)NC(=O)C(O)=O
Compound: ApU
SMILES: NC1=C2N=CN([C@@H]3O[C@H](CO)[C@@H](OP(O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)N4C=CC(=O)NC4=O)[C@H]3O)C2=NC=N1
Compound: CpA
SMILES: NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](CO)[C@@H](OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=NC3=C(N)N=CN=C23)[C@H]1O
Compound: CpC
SMILES: NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP(O)(=O)O[C@@H]2[C@@H](CO)O[C@H]([C@@H]2O)N2C=CC(N)=NC2=O)[C@@H](O)[C@H]1O
Compound: CpU
SMILES: NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](CO)[C@@H](OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC(=O)NC2=O)[C@H]1O
Compound: GpA
SMILES: NC1=NC2=C(N=CN2[C@@H]2O[C@H](CO)[C@@H](OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)N3C=NC4=C(N)N=CN=C34)[C@H]2O)C(=O)N1
Compound: GpG
SMILES: NC1=NC2=C(N=CN2[C@@H]2O[C@H](COP(O)(=O)O[C@@H]3[C@@H](CO)O[C@H]([C@@H]3O)N3C=NC4=C3N=C(N)NC4=O)[C@@H](O)[C@H]2O)C(=O)N1
Compound: GpU
SMILES: NC1=NC2=C(N=CN2[C@@H]2O[C@H](CO)[C@@H](OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)N3C=CC(=O)NC3=O)[C@H]2O)C(=O)N1
Compound: UpA
SMILES: NC1=C2N=CN([C@@H]3O[C@H](COP(O)(=O)O[C@@H]4[C@@H](CO)O[C@H]([C@@H]4O)N4C=CC(=O)NC4=O)[C@@H](O)[C@H]3O)C2=NC=N1
Compound: UpC
SMILES: NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP(O)(=O)O[C@@H]2[C@@H](CO)O[C@H]([C@@H]2O)N2C=CC(=O)NC2=O)[C@@H](O)[C@H]1O
Compound: butane-2,3-dione
SMILES: CC(=O)C(C)=O
Compound: UpG
SMILES: NC1=NC2=C(N=CN2[C@@H]2O[C@H](COP(O)(=O)O[C@@H]3[C@@H](CO)O[C@H]([C@@H]3O)N3C=CC(=O)NC3=O)[C@@H](O)[C@H]2O)C(=O)N1
Compound: UpU
SMILES: OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=O)NC1=O)N1C=CC(=O)NC1=O
Compound: 6,8-Dihydroxypurine
SMILES: O=C1NC=NC=2NC(=O)NC21
Compound: 8-Oxo-2'-deoxyadenosine
SMILES: O1[C@@H](N2C3=NC=NC(N)=C3NC2=O)C[C@H](O)[C@H]1CO
Compound: 3'-O-Methyladenosine
SMILES: O1[C@@H](N2C3=NC=NC(N)=C3N=C2)[C@H](O)[C@H](OC)[C@H]1CO
Compound: 9-(beta-D-Ribofuranosyl)zeatin
SMILES: O1C(N2C3=NC=NC(NC/C=C(/CO)\C)=C3N=C2)C(O)C(O)C1CO
Compound: 1,7-Dimethylguanosine
SMILES: O1[C@@H]([N+]=2C=3N=C(N(C(=O)C3N(C2)C)C)N)[C@H]([O-])[C@H](O)[C@H]1CO
Compound: Ethenodeoxyadenosine
SMILES: O1[C@@H](N2C=3N=CN4C(=NC=C4)C3N=C2)C[C@H](O)[C@H]1CO
Compound: N-Allyladenosine
SMILES: O1[C@@H](N2C3=NC=NC(NCC=C)=C3N=C2)[C@H](O)[C@H](O)[C@H]1CO
Compound: 3-Methyluric acid
SMILES: O=C1NC(=O)N(C=2NC(=O)NC21)C
Compound: isopentenyl diphosphate
SMILES: CC(=C)CCOP(O)(=O)OP(O)(O)=O
Compound: Furafylline
SMILES: O1C(CN2C=3N=C(NC3C(=O)N(C2=O)C)C)=CC=C1
Compound: 5-Hydroxymethyluridine
SMILES: O1[C@@H](N2C=C(C(=O)NC2=O)CO)[C@H](O)[C@H](O)[C@H]1CO
Compound: Uridine 5'-Diphospho-N-acetylgalactosamine
SMILES: P(O[C@H]1O[C@@H]([C@H](O)[C@H](O)[C@H]1NC(=O)C)CO)(OP(OC[C@H]2OC(N3C(=O)NC(=O)C=C3)[C@H](O)[C@@H]2O)(O)=O)(O)=O
Compound: 5-Hydroxymethyl-4-methyluracil
SMILES: OCC1=C(NC(=O)NC1=O)C
Compound: 5-Methylcytosine hydrochloride
SMILES: Cl.O=C1NC(N)=C(C)C=N1
Compound: 8,8-Diethoxy-2,6-dimethyl-2-octanol
SMILES: OC(CCCC(CC(OCC)OCC)C)(C)C
Compound: Diethyl aminomalonate
SMILES: O(C(=O)C(N)C(OCC)=O)CC
Compound: Wybutoxine
SMILES: O(O)C(CC=1N2C(N(C=3N=CNC3C2=O)C)=NC1C)C(NC(OC)=O)C(OC)=O
Compound: 2-Butenoylglycine
SMILES: OC(=O)CNC(=O)/C=C/C
Compound: 3-(1-Pyrazolyl)-alanine
SMILES: OC(=O)C(N)CN1N=CC=C1
Compound: L-lombricine
SMILES: N[C@@H](COP(O)(=O)OCCNC(N)=N)C(O)=O
Compound: 3-Phenylpropionylglycine
SMILES: O=C(CCNCC(O)=O)C1=CC=CC=C1
Compound: 4-Hydroxyvalsartan
SMILES: O=C(N([C@@H](C(C)C)C(O)=O)CC1=CC=C(C=C1)C=2C(=CC=CC2)C3=NNN=N3)CCC(O)C
Compound: Agaritinal
SMILES: O=C(NNC1=CC=C(C=C1)C=O)CCC(N)C(O)=O
Compound: allocystathionine
SMILES: S(CC[C@H](N)C(O)=O)CC(N)C(O)=O
Compound: Carboxyprimaquine
SMILES: O(C1=CC(NC(CCC(O)=O)C)=C2N=CC=CC2=C1)C
Compound: C-Glycosyltryptophan
SMILES: O1C(C(O)C(O)C(O)C1CO)C=2NC=3C(C2C[C@H](N)C(O)=O)=CC=CC3
Compound: CPD-9757
SMILES: OC(=O)C(N)C1CC1=C
Compound: Ethiin
SMILES: S(=O)(CC(N)C(O)=O)CC
Compound: Galactosylhydroxylysine
SMILES: O1C(N(O)[C@@H](CCCCN)C(O)=O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]1CO
Compound: 6-aminohexanoic acid
SMILES: NCCCCCC(O)=O
Compound: Glutarylglycine
SMILES: O=C(NCC(O)=O)CCCC(O)=O
Compound: Homoglutamine
SMILES: OC(=O)C(N)CCCC(=O)N
Compound: Homoisoleucine
SMILES: OC(=O)[C@@H](N)CC(CC)C
Compound: Hydroxyasparagine
SMILES: OC(=O)[C@@H](NO)CC(=O)N
Compound: Indolepropionylglycine
SMILES: O=C(NCC(O)=O)CCC=1C=2C(NC1)=CC=CC2
Compound: Isoputreanine
SMILES: OC(=O)CCCNCCCN
Compound: L-2-Amino-5-hydroxypentanoic acid
SMILES: OCCCC(N)C(O)=O
Compound: L-Acetopine
SMILES: OC(=O)C(NCC(O)=O)CCCN=C(N)N
Compound: N-(1-Deoxy-1-fructosyl)tryptophan
SMILES: O1C(O)([C@@H](O)[C@H](O)[C@H]1CO)CN[C@@H](CC=2C=3C(NC2)=CC=CC3)C(O)=O
Compound: 20-hydroxyecdysone
SMILES: [H][C@]12CC[C@]3(C)[C@]([H])(CC[C@@]3(O)C1=CC(=O)[C@]1([H])C[C@@H](O)[C@@H](O)C[C@]21C)[C@@](C)(O)[C@H](O)CCC(C)(C)O
Compound: N-6-Trimethyllysine
SMILES: [O-]C(=O)[C@@H](N)CCCC[N+](C)(C)C
Compound: N-AcetylCilastatin
SMILES: S(CCCC/C=C(\NC(=O)[C@@H]1C(C1)(C)C)/C(O)=O)C[C@@H](NC(=O)C)C(O)=O
Compound: N-Acetylmethionine sulfoxide
SMILES: S(=O)(CCC(NC(=O)C)C(O)=O)C
Compound: N-Acetyl-proline
SMILES: OC(=O)C1N(CCC1)C(=O)C
Compound: N-Acetyl-S-(1,2-dichlorovinyl)-cysteine
SMILES: Cl/C(/SC[C@H](NC(=O)C)C(O)=O)=C/Cl
Compound: N-Acetyl-S-(1-hydroxymethyl-2-propenyl)-cysteine
SMILES: S(C[C@H](NC(=O)C)C(O)=O)C(CO)C=C
Compound: N-Acetyl-S-(2,2-dichlorovinyl)-cysteine
SMILES: ClC(Cl)=CSC[C@@H](NC(=O)C)C(O)=O
Compound: N-Acetyl-S-(2-carbamoyl-2-hydroxyethyl)-L-cysteine
SMILES: S(C[C@@H](NC(=O)C)C([O-])=O)CC(O)C(=O)N
Compound: N-Acetyl-S-(2-carbamoylethyl)-cysteine
SMILES: S(C[C@H](NC(=O)C)C(O)=O)CCC(=O)N
Compound: N-Acetyl-S-(2-cyanoethyl)-cysteine
SMILES: S(C[C@H](NC(=O)C)C(O)=O)CCC#N
Compound: D-hamamelose 2(1)-(dihydrogen phosphate)
SMILES: [H]C(=O)[C@@](O)(COP(O)(O)=O)[C@H](O)[C@H](O)CO
Compound: N-Acetyl-S-(2-hydroxy-3-butenyl)cysteine
SMILES: S(C[C@H](NC(=O)C)C(O)=O)CC(O)C=C
Compound: N-Acetyl-S-(2-hydroxypropyl)-cysteine
SMILES: S(C[C@H](NC(=O)C)C(O)=O)CC(O)C
Compound: N-Acetyl-S- (3,4-dihydroxybutyl)-cysteine
SMILES: S(CCC(O)CO)C[C@H](NC(=O)C)C(O)=O
Compound: N-acetyl-S-(3-hydroxypropyl-1-methyl)-L-cysteine
SMILES: S(CCCCO)C[C@H](NC(=O)C)C(O)=O
Compound: N-Acetyl-S- (3-hydroxypropyl)-cysteine
SMILES: S(C[C@H](NC(=O)C)C(O)=O)CCCO
Compound: N-Acetyl-S-(3-oxo-3-carboxy-n-propyl)cysteine
SMILES: S(C[C@H](NC(=O)C)C(O)=O)CCC(=O)C(O)=O
Compound: N-Acetyl-S-(4-hydroxy-2-buten-1-yl)-cysteine
SMILES: S(C[C@@H](NC(=O)C)C(O)=O)C/C=C/CO
Compound: N-acetyl-S-phenyl-L-cysteine
SMILES: CC(=O)N[C@@H](CSC1=CC=CC=C1)C(O)=O
Compound: N-Acetyl-S-propyl-L-cysteine
SMILES: S(C[C@H](NC(=O)C)C(O)=O)CCC
Compound: N-Acetyl-S-(trichlorovinyl)-cysteine
SMILES: ClC(SC[C@H](NC(=O)C)C(O)=O)=C(Cl)Cl
Compound: N-Acryloylglycine
SMILES: OC(=O)CNC(=O)C=C
Compound: N-Isobutylglycine
SMILES: OC(=O)CNCC(C)C
Compound: N-linoleoylglycine
SMILES: O=C(NCC(O)=O)CCCCCCC/C=C\C/C=C\CCCCC
Compound: N,N'-Diacetyl-lysine
SMILES: OC(=O)C(NC(=O)C)CCCCNC(=O)C
Compound: N-Succinyl-L,L-2,6-diaminopimelate
SMILES: OC(=O)[C@@H](NC(=O)CCC(O)=O)CCCC(N)C(O)=O
Compound: Pentacosanoylglycine
SMILES: O=C(NCC(O)=O)CCCCCCCCCCCCCCCCCCCCCCCC
Compound: Phenylbutyrylglutamine
SMILES: O=C(NC(CCC(=O)N)C(O)=O)CCCC1=CC=CC=C1
Compound: S-(3-Oxo-3-carboxy-n-propyl)cysteine
SMILES: S(CC(N)C(O)=O)CCC(=O)C(O)=O
Compound: Tyr-Met-Asp
SMILES: S(CC[C@H](NC(=O)[C@@H](N)CC1=CC=C(O)C=C1)C(=O)N[C@@H](CC(O)=O)C(O)=O)C
Compound: Tyr-Met-Cys
SMILES: S(CC[C@H](NC(=O)[C@@H](N)CC1=CC=C(O)C=C1)C(=O)N[C@@H](CS)C(O)=O)C
Compound: Tyr-Met-Gln
SMILES: S(CC[C@H](NC(=O)[C@@H](N)CC1=CC=C(O)C=C1)C(=O)N[C@@H](CCC(=O)N)C(O)=O)C
Compound: Tyr-Met-Glu
SMILES: S(CC[C@H](NC(=O)[C@@H](N)CC1=CC=C(O)C=C1)C(=O)N[C@@H](CCC(O)=O)C(O)=O)C
Compound: Tyr-Met-Gly
SMILES: S(CC[C@H](NC(=O)[C@@H](N)CC1=CC=C(O)C=C1)C(=O)NCC(O)=O)C
Compound: Tyr-Met-His
SMILES: S(CC[C@H](NC(=O)[C@@H](N)CC1=CC=C(O)C=C1)C(=O)N[C@@H](CC=2NC=NC2)C(O)=O)C
Compound: Tyr-Met-Ile
SMILES: S(CC[C@H](NC(=O)[C@@H](N)CC1=CC=C(O)C=C1)C(=O)N[C@@H]([C@H](CC)C)C(O)=O)C
Compound: Tyr-Met-Leu
SMILES: S(CC[C@H](NC(=O)[C@@H](N)CC1=CC=C(O)C=C1)C(=O)N[C@@H](CC(C)C)C(O)=O)C
Compound: Tyr-Met-Lys
SMILES: S(CC[C@H](NC(=O)[C@@H](N)CC1=CC=C(O)C=C1)C(=O)N[C@@H](CCCCN)C(O)=O)C
Compound: Tyr-Met-Met
SMILES: S(CC[C@H](NC(=O)[C@@H](N)CC1=CC=C(O)C=C1)C(=O)N[C@@H](CCSC)C(O)=O)C
Compound: Tyr-Met-Phe
SMILES: S(CC[C@H](NC(=O)[C@@H](N)CC1=CC=C(O)C=C1)C(=O)N[C@@H](CC2=CC=CC=C2)C(O)=O)C
Compound: Tyr-Met-Pro
SMILES: S(CC[C@H](NC(=O)[C@@H](N)CC1=CC=C(O)C=C1)C(=O)N2[C@H](CCC2)C(O)=O)C
Compound: all-trans-undecaprenol
SMILES: CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CO
Compound: Tyr-Met-Ser
SMILES: S(CC[C@H](NC(=O)[C@@H](N)CC1=CC=C(O)C=C1)C(=O)N[C@@H](CO)C(O)=O)C
Compound: Tyr-Met-Thr
SMILES: S(CC[C@H](NC(=O)[C@@H](N)CC1=CC=C(O)C=C1)C(=O)N[C@@H]([C@H](O)C)C(O)=O)C
Compound: Tyr-Met-Trp
SMILES: S(CC[C@H](NC(=O)[C@@H](N)CC1=CC=C(O)C=C1)C(=O)N[C@@H](CC=2C=3C(NC2)=CC=CC3)C(O)=O)C
Compound: Tyr-Met-Tyr
SMILES: S(CC[C@H](NC(=O)[C@@H](N)CC1=CC=C(O)C=C1)C(=O)N[C@@H](CC2=CC=C(O)C=C2)C(O)=O)C
Compound: Tyr-Met-Val
SMILES: S(CC[C@H](NC(=O)[C@@H](N)CC1=CC=C(O)C=C1)C(=O)N[C@@H](C(C)C)C(O)=O)C
Compound: Tyr-Phe-Ala
SMILES: O=C(N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](C)C(O)=O)[C@@H](N)CC2=CC=C(O)C=C2
Compound: Tyr-Phe-Arg
SMILES: O=C(N[C@@H](CCCN=C(N)N)C(O)=O)[C@@H](NC(=O)[C@@H](N)CC1=CC=C(O)C=C1)CC2=CC=CC=C2
Compound: Tyr-Phe-Asn
SMILES: O=C(N[C@@H](CC(=O)N)C(O)=O)[C@@H](NC(=O)[C@@H](N)CC1=CC=C(O)C=C1)CC2=CC=CC=C2
Compound: Tyr-Phe-Asp
SMILES: O=C(N[C@@H](CC(O)=O)C(O)=O)[C@@H](NC(=O)[C@@H](N)CC1=CC=C(O)C=C1)CC2=CC=CC=C2
Compound: Tyr-Phe-Cys
SMILES: SC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CC1=CC=C(O)C=C1)CC2=CC=CC=C2)C(O)=O
Compound: (S)-canadine
SMILES: [H][C@@]12Cc3ccc(OC)c(OC)c3CN1CCc1cc3OCOc3cc21
Compound: Tyr-Phe-Gln
SMILES: O=C(N[C@@H](CCC(=O)N)C(O)=O)[C@@H](NC(=O)[C@@H](N)CC1=CC=C(O)C=C1)CC2=CC=CC=C2
Compound: Tyr-Phe-Glu
SMILES: O=C(N[C@@H](CCC(O)=O)C(O)=O)[C@@H](NC(=O)[C@@H](N)CC1=CC=C(O)C=C1)CC2=CC=CC=C2
Compound: Tyr-Phe-Gly
SMILES: O=C(N[C@@H](CC1=CC=CC=C1)C(=O)NCC(O)=O)[C@@H](N)CC2=CC=C(O)C=C2
Compound: Tyr-Phe-His
SMILES: O=C(N[C@@H](CC=1NC=NC1)C(O)=O)[C@@H](NC(=O)[C@@H](N)CC2=CC=C(O)C=C2)CC3=CC=CC=C3
Compound: Tyr-Phe-Ile
SMILES: O=C(N[C@@H]([C@H](CC)C)C(O)=O)[C@@H](NC(=O)[C@@H](N)CC1=CC=C(O)C=C1)CC2=CC=CC=C2
Compound: Tyr-Phe-Leu
SMILES: O=C(N[C@@H](CC(C)C)C(O)=O)[C@@H](NC(=O)[C@@H](N)CC1=CC=C(O)C=C1)CC2=CC=CC=C2
Compound: Tyr-Phe-Lys
SMILES: O=C(N[C@@H](CCCCN)C(O)=O)[C@@H](NC(=O)[C@@H](N)CC1=CC=C(O)C=C1)CC2=CC=CC=C2
Compound: Tyr-Phe-Met
SMILES: S(CC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CC1=CC=C(O)C=C1)CC2=CC=CC=C2)C(O)=O)C
Compound: Tyr-Phe-Phe
SMILES: O=C(N[C@@H](CC1=CC=CC=C1)C(O)=O)[C@@H](NC(=O)[C@@H](N)CC2=CC=C(O)C=C2)CC3=CC=CC=C3
Compound: Tyr-Phe-Pro
SMILES: O=C(N1[C@H](CCC1)C(O)=O)[C@@H](NC(=O)[C@@H](N)CC2=CC=C(O)C=C2)CC3=CC=CC=C3
Compound: L-xylulose 5-phosphate
SMILES: OCC(=O)[C@H](O)[C@@H](O)COP(O)(O)=O
Compound: Tyr-Phe-Ser
SMILES: O=C(N[C@@H](CO)C(O)=O)[C@@H](NC(=O)[C@@H](N)CC1=CC=C(O)C=C1)CC2=CC=CC=C2
Compound: Tyr-Phe-Thr
SMILES: O=C(N[C@@H]([C@H](O)C)C(O)=O)[C@@H](NC(=O)[C@@H](N)CC1=CC=C(O)C=C1)CC2=CC=CC=C2
Compound: Tyr-Phe-Trp
SMILES: O=C(N[C@@H](CC=1C=2C(NC1)=CC=CC2)C(O)=O)[C@@H](NC(=O)[C@@H](N)CC3=CC=C(O)C=C3)CC4=CC=CC=C4
Compound: Tyr-Phe-Tyr
SMILES: O=C(N[C@@H](CC1=CC=C(O)C=C1)C(O)=O)[C@@H](NC(=O)[C@@H](N)CC2=CC=C(O)C=C2)CC3=CC=CC=C3
Compound: Tyr-Phe-Val
SMILES: O=C(N[C@@H](C(C)C)C(O)=O)[C@@H](NC(=O)[C@@H](N)CC1=CC=C(O)C=C1)CC2=CC=CC=C2
Compound: Tyr-Pro-Ala
SMILES: O=C(N1[C@@H](CCC1)C(=O)N[C@@H](C)C(O)=O)[C@@H](N)CC2=CC=C(O)C=C2
Compound: Tyr-Pro-Arg
SMILES: O=C(N[C@@H](CCCN=C(N)N)C(O)=O)[C@H]1N(CCC1)C(=O)[C@@H](N)CC2=CC=C(O)C=C2
Compound: Tyr-Pro-Asn
SMILES: O=C(N1[C@@H](CCC1)C(=O)N[C@@H](CC(=O)N)C(O)=O)[C@@H](N)CC2=CC=C(O)C=C2
Compound: Tyr-Pro-Asp
SMILES: O=C(N1[C@@H](CCC1)C(=O)N[C@@H](CC(O)=O)C(O)=O)[C@@H](N)CC2=CC=C(O)C=C2
Compound: Tyr-Pro-Cys
SMILES: SC[C@H](NC(=O)[C@H]1N(CCC1)C(=O)[C@@H](N)CC2=CC=C(O)C=C2)C(O)=O
Compound: 2,4-diaminopentanoate
SMILES: CC(N)CC(N)C([O-])=O
Compound: Tyr-Pro-Gln
SMILES: O=C(N[C@@H](CCC(=O)N)C(O)=O)[C@H]1N(CCC1)C(=O)[C@@H](N)CC2=CC=C(O)C=C2
Compound: Tyr-Pro-Glu
SMILES: O=C(N[C@@H](CCC(O)=O)C(O)=O)[C@H]1N(CCC1)C(=O)[C@@H](N)CC2=CC=C(O)C=C2
Compound: Tyr-Pro-Gly
SMILES: O=C(N1[C@@H](CCC1)C(=O)NCC(O)=O)[C@@H](N)CC2=CC=C(O)C=C2
Compound: Tyr-Pro-His
SMILES: O=C(N[C@@H](CC=1NC=NC1)C(O)=O)[C@H]2N(CCC2)C(=O)[C@@H](N)CC3=CC=C(O)C=C3
Compound: Tyr-Pro-Ile
SMILES: O=C(N[C@@H]([C@H](CC)C)C(O)=O)[C@H]1N(CCC1)C(=O)[C@@H](N)CC2=CC=C(O)C=C2
Compound: Tyr-Pro-Leu
SMILES: O=C(N[C@@H](CC(C)C)C(O)=O)[C@H]1N(CCC1)C(=O)[C@@H](N)CC2=CC=C(O)C=C2
Compound: Tyr-Pro-Lys
SMILES: O=C(N[C@@H](CCCCN)C(O)=O)[C@H]1N(CCC1)C(=O)[C@@H](N)CC2=CC=C(O)C=C2
Compound: Tyr-Pro-Met
SMILES: S(CC[C@H](NC(=O)[C@H]1N(CCC1)C(=O)[C@@H](N)CC2=CC=C(O)C=C2)C(O)=O)C
Compound: Tyr-Pro-Phe
SMILES: O=C(N[C@@H](CC1=CC=CC=C1)C(O)=O)[C@H]2N(CCC2)C(=O)[C@@H](N)CC3=CC=C(O)C=C3
Compound: Tyr-Pro-Pro
SMILES: O=C(N1[C@@H](CCC1)C(O)=O)[C@H]2N(CCC2)C(=O)[C@@H](N)CC3=CC=C(O)C=C3
Compound: 1D-myo-inositol 1,4,5-trisphosphate
SMILES: O[C@@H]1[C@H](O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@@H](O)[C@@H]1OP(O)(O)=O
Compound: Tyr-Pro-Ser
SMILES: O=C(N1[C@@H](CCC1)C(=O)N[C@@H](CO)C(O)=O)[C@@H](N)CC2=CC=C(O)C=C2
Compound: Tyr-Pro-Thr
SMILES: O=C(N[C@@H]([C@H](O)C)C(O)=O)[C@H]1N(CCC1)C(=O)[C@@H](N)CC2=CC=C(O)C=C2
Compound: Tyr-Pro-Trp
SMILES: O=C(N[C@@H](CC=1C=2C(NC1)=CC=CC2)C(O)=O)[C@H]3N(CCC3)C(=O)[C@@H](N)CC4=CC=C(O)C=C4
Compound: Tyr-Pro-Tyr
SMILES: O=C(N[C@@H](CC1=CC=C(O)C=C1)C(O)=O)[C@H]2N(CCC2)C(=O)[C@@H](N)CC3=CC=C(O)C=C3
Compound: Tyr-Pro-Val
SMILES: O=C(N[C@@H](C(C)C)C(O)=O)[C@H]1N(CCC1)C(=O)[C@@H](N)CC2=CC=C(O)C=C2
Compound: Tyr-Ser-Ala
SMILES: OC[C@H](NC(=O)[C@@H](N)CC1=CC=C(O)C=C1)C(=O)N[C@@H](C)C(O)=O
Compound: Tyr-Ser-Arg
SMILES: O=C(N[C@@H](CCCN=C(N)N)C(O)=O)[C@@H](NC(=O)[C@@H](N)CC1=CC=C(O)C=C1)CO
Compound: Tyr-Ser-Asn
SMILES: OC[C@H](NC(=O)[C@@H](N)CC1=CC=C(O)C=C1)C(=O)N[C@@H](CC(=O)N)C(O)=O
Compound: Tyr-Ser-Asp
SMILES: OC[C@H](NC(=O)[C@@H](N)CC1=CC=C(O)C=C1)C(=O)N[C@@H](CC(O)=O)C(O)=O
Compound: Tyr-Ser-Cys
SMILES: SC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CC1=CC=C(O)C=C1)CO)C(O)=O
Compound: cyanidin 3-O-rutinoside 5-O-beta-D-glucoside
SMILES: C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc4c(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc(O)cc4[o+]c3-c3ccc(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
Compound: Tyr-Ser-Gln
SMILES: OC[C@H](NC(=O)[C@@H](N)CC1=CC=C(O)C=C1)C(=O)N[C@@H](CCC(=O)N)C(O)=O
Compound: Tyr-Ser-Glu
SMILES: OC[C@H](NC(=O)[C@@H](N)CC1=CC=C(O)C=C1)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Compound: Tyr-Ser-Gly
SMILES: O=C(N[C@@H](CO)C(=O)NCC(O)=O)[C@@H](N)CC1=CC=C(O)C=C1
Compound: Tyr-Ser-His
SMILES: OC[C@H](NC(=O)[C@@H](N)CC1=CC=C(O)C=C1)C(=O)N[C@@H](CC=2NC=NC2)C(O)=O
Compound: Tyr-Ser-Ile
SMILES: OC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CC1=CC=C(O)C=C1)CO)[C@H](CC)C
Compound: Tyr-Ser-Leu
SMILES: O=C(N[C@@H](CC(C)C)C(O)=O)[C@@H](NC(=O)[C@@H](N)CC1=CC=C(O)C=C1)CO
Compound: Tyr-Ser-Lys
SMILES: O=C(N[C@@H](CCCCN)C(O)=O)[C@@H](NC(=O)[C@@H](N)CC1=CC=C(O)C=C1)CO
Compound: Tyr-Ser-Met
SMILES: S(CC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CC1=CC=C(O)C=C1)CO)C(O)=O)C