MonarchInit/C3PO huggingface dataset:
Compound: alpha-L-Fuc3NHb-(1->4)-alpha-D-Gal-(1->6)-beta-D-Glc-(1->3)-alpha-D-GalN6PEtn-(1->4)-[alpha-LD-Hep-(1->2)-alpha-DD-Hep-(1->2)]-alpha-D-GalA-(1->3)-[alpha-LD-Hep-(1->7)]-alpha-LD-Hep6PEtn-(1->3)-[beta-D-Glc-(1->4)]-alpha-LD-Hep-(1->5)-[alpha-Kdo-(2->4)][beta-L-Arap4N-(1->8)]-alpha-Kdo
SMILES: O[C@@H]1[C@H]([C@H](O[C@@H]([C@@H]1O[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)COP(=O)(OCCN)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O[C@@H]5O[C@H]([C@H]([C@H]([C@@H]5O)NC(=O)C[C@@H](C)O)O)C)O)O)O)O)O)N)C(O)=O)O[C@@H]6[C@H](O)[C@H](O[C@@]([C@H]6O)([C@@H](OP(=O)(OCCN)O)CO[C@H]7O[C@@]([C@H]([C@@H]([C@@H]7O)O)O)([C@@H](O)CO)[H])[H])O[C@@H]8[C@H](O)[C@H](O[C@@]([C@H]8O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)([C@@H](O)CO)[H])O[C@@H]%10[C@@H](C[C@@](O[C@@]%10([C@H](O)CO[C@@H]%11[C@@H]([C@H]([C@H](CO%11)N)O)O)[H])(C(O)=O)O)O[C@@]%12(C[C@H]([C@H]([C@](O%12)([C@H](O)CO)[H])O)O)C(O)=O)O[C@H]%13O[C@@]([C@H]([C@@H]([C@@H]%13O[C@H]%14O[C@@]([C@H]([C@@H]([C@@H]%14O)O)O)([C@@H](O)CO)[H])O)O)([C@H](O)CO)[H]
Compound: beta-D-Glc-(1->4)-alpha-D-GlcNAc-(1->4)-alpha-D-GalN6Ac(1->4)-[alpha-LD-Hep-(1->2)-alpha-DD-Hep-(1->2)]-alpha-D-GalA-(1->3)-[alpha-LD-Hep-(1->7)]-alpha-LD-Hep6PEtn-(1->3)-[beta-D-Glc-(1->4)]-alpha-LD-Hep-(1->5)-[alpha-Kdo-(2->4)][beta-L-Arap4N-(1->8)]-alpha-Kdo
SMILES: O[C@@H]1[C@H]([C@H](O[C@@H]([C@@H]1O[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)COC(=O)C)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)NC(C)=O)O)N)C(O)=O)O[C@@H]5[C@H](O)[C@H](O[C@@]([C@H]5O)([C@@H](OP(=O)(OCCN)O)CO[C@H]6O[C@@]([C@H]([C@@H]([C@@H]6O)O)O)([C@@H](O)CO)[H])[H])O[C@@H]7[C@H](O)[C@H](O[C@@]([C@H]7O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)([C@@H](O)CO)[H])O[C@@H]9[C@@H](C[C@@](O[C@@]9([C@H](O)CO[C@@H]%10[C@@H]([C@H]([C@H](CO%10)N)O)O)[H])(C(O)=O)O)O[C@@]%11(C[C@H]([C@H]([C@](O%11)([C@H](O)CO)[H])O)O)C(O)=O)O[C@H]%12O[C@@]([C@H]([C@@H]([C@@H]%12O[C@H]%13O[C@@]([C@H]([C@@H]([C@@H]%13O)O)O)([C@@H](O)CO)[H])O)O)([C@H](O)CO)[H]
Compound: 2-amino-3-(2-methylenecyclopropyl)propanoic acid
SMILES: C1(C(=C)C1)CC(C(O)=O)N
Compound: bicyclopyrone
SMILES: N=1C(=CC=C(C1COCCOC)C(=O)C=2C([C@H]3CC[C@@H](C2O)C3)=O)C(F)(F)F
Compound: N-(heptadecanoyl)hexadecasphingosine-1-phosphocholine
SMILES: C(CCCCCCCC)CC\C=C\[C@@H](O)[C@@H](NC(CCCCCCCCCCCCCCCC)=O)COP(OCC[N+](C)(C)C)(=O)[O-]
Compound: N-(octadecanoyl)hexadecasphingosine-1-phosphocholine
SMILES: C(CCCCCCCC)CC\C=C\[C@@H](O)[C@@H](NC(CCCCCCCCCCCCCCCCC)=O)COP(OCC[N+](C)(C)C)(=O)[O-]
Compound: N-(docosanoyl)heptadecasphingosine-1-phosphocholine
SMILES: C(CCCCCCCCC)CC\C=C\[C@@H](O)[C@@H](NC(CCCCCCCCCCCCCCCCCCCCC)=O)COP(OCC[N+](C)(C)C)(=O)[O-]
Compound: 9-[(9Z)-octadecenoyloxy]octadecanoate
SMILES: C(\CCCCCCCC(=O)OC(CCCCCCCC(=O)[O-])CCCCCCCCC)=C\CCCCCCCC
Compound: 9-hydroxyoctadecanoate
SMILES: OC(CCCCCCCCC)CCCCCCCC(=O)[O-]
Compound: hypoglycin B
SMILES: C(=O)([C@@H](N)CCC(=O)N[C@@H](CC1(C(=C)C1)[H])C(O)=O)O
Compound: (2S,4R)-hypoglycin B
SMILES: C(=O)([C@@H](N)CCC(=O)N[C@@H](C[C@@H]1C(=C)C1)C(O)=O)O
Compound: L-alpha-(methylidenecyclopropyl)glycine
SMILES: [C@@H](C(O)=O)(C1C(=C)C1)N
Compound: 12-[(9Z)-octadecenoyloxy]octadecanoate
SMILES: C(\CCCCCCCC(=O)OC(CCCCCCCCCCC(=O)[O-])CCCCCC)=C\CCCCCCCC
Compound: 13-[(9Z)-octadecenoyloxy]octadecanoate
SMILES: C(\CCCCCCCC(=O)OC(CCCCCCCCCCCC(=O)[O-])CCCCC)=C\CCCCCCCC
Compound: 13-hydroxyoctadecanoate
SMILES: [O-]C(CCCCCCCCCCCC(CCCCC)O)=O
Compound: 9-[(9Z)-hexadecenoyloxy]octadecanoate
SMILES: C(\CCCCCCCC(=O)OC(CCCCCCCC(=O)[O-])CCCCCCCCC)=C\CCCCCC
Compound: 12-[(9Z)-hexadecenoyloxy]octadecanoate
SMILES: C(\CCCCCCCC(=O)OC(CCCCCCCCCCC(=O)[O-])CCCCCC)=C\CCCCCC
Compound: 13-[(9Z)-hexadecenoyloxy]octadecanoate
SMILES: C(\CCCCCCCC(=O)OC(CCCCCCCCCCCC(=O)[O-])CCCCC)=C\CCCCCC
Compound: 12-(octadecanoyloxy)octadecanoate
SMILES: C(CCCCCCCC(=O)OC(CCCCCCCCCCC(=O)[O-])CCCCCC)CCCCCCCCC
Compound: 13-(octadecanoyloxy)octadecanoate
SMILES: C(CCCCCCCC(=O)OC(CCCCCCCCCCCC(=O)[O-])CCCCC)CCCCCCCCC
Compound: fenpicoxamid
SMILES: O1C([C@H](CC=2C=CC=CC2)[C@H]([C@@H](OC([C@H](C1)NC(C=3N=CC=C(C3OCOC(C(C)C)=O)OC)=O)=O)C)OC(=O)C(C)C)=O
Compound: 1-octanoyl-2-tetradecanoyl-3-hexadecanoyl-sn-glycerol
SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@@](COC(=O)CCCCCCC)(OC(=O)CCCCCCCCCCCCC)[H]
Compound: 5,6-epoxy-(8Z,11Z,14Z)-icosatrienoyl-CoA(4-)
SMILES: C(CCC)C/C=C\C/C=C\C/C=C\CC1C(CCCC(SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]2O[C@@H](N3C4=C(C(=NC=N4)N)N=C3)[C@@H]([C@@H]2OP([O-])([O-])=O)O)(=O)[O-])(=O)[O-])(C)C)O)=O)=O)O1
Compound: (7Z,10Z,13Z,15E,19Z)-17-hydroperoxydocosapentaenoic acid
SMILES: OC(CCCCC/C=C\C/C=C\C/C=C\C=C\C(C/C=C\CC)OO)=O
Compound: (7Z,10Z,12E,16Z,19Z)-14-hydroperoxydocosapentaenoic acid
SMILES: OC(CCCCC/C=C\C/C=C\C=C\C(C/C=C\C/C=C\CC)OO)=O
Compound: (4Z,7Z,10Z,12E,16Z)-14-hydroperoxydocosapentaenoic acid
SMILES: OC(CC/C=C\C/C=C\C/C=C\C=C\C(C/C=C\CCCCC)OO)=O
Compound: 5(S),6(S)-epoxy-18-hydroxy-(7E,9E,11Z,14Z,16E)-icosapentaenoic acid
SMILES: [C@H]1(CCCC(O)=O)[C@H](/C=C/C=C/C=C\C/C=C\C=C\C(CC)O)O1
Compound: alpha-D-GalN-(1->4)-[alpha-LD-Hep-(1->2)-alpha-DD-Hep-(1->2)]-alpha-D-GalA-(1->3)-[alpha-LD-Hep-(1->7)]-alpha-LD-Hep6PEtn-(1->3)-[beta-D-Glc-(1->4)]-alpha-LD-Hep-(1->5)-[alpha-Kdo-(2->4)][beta-L-Arap4N-(1->8)]-alpha-Kdo
SMILES: O[C@@H]1[C@H]([C@H](O[C@@H]([C@@H]1O[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)N)C(O)=O)O[C@@H]3[C@H](O)[C@H](O[C@@]([C@H]3O)([C@@H](OP(=O)(OCCN)O)CO[C@H]4O[C@@]([C@H]([C@@H]([C@@H]4O)O)O)([C@@H](O)CO)[H])[H])O[C@@H]5[C@H](O)[C@H](O[C@@]([C@H]5O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)([C@@H](O)CO)[H])O[C@@H]7[C@@H](C[C@@](O[C@@]7([C@H](O)CO[C@@H]8[C@@H]([C@H]([C@H](CO8)N)O)O)[H])(C(=O)O)O)O[C@@]9(C[C@H]([C@H]([C@](O9)([C@H](O)CO)[H])O)O)C(O)=O)O[C@H]%10O[C@@]([C@H]([C@@H]([C@@H]%10O[C@H]%11O[C@@]([C@H]([C@@H]([C@@H]%11O)O)O)([C@@H](O)CO)[H])O)O)([C@H](O)CO)[H]
Compound: (7E,9E,11Z,13E,15R,17Z)-5,6,15-trihydroxyicosapentaenoic acid
SMILES: C(\C=C/C=C/[C@@H](C/C=C\CC)O)=C/C=C/C(C(CCCC(=O)O)O)O
Compound: beta-D-Gal-(1->4)-(1S)-D-GaloNAc-(1->4,6)-alpha-D-GalN-(1->4)-[alpha-LD-Hep-(1->2)-alpha-DD-Hep-(1->2)]-alpha-D-GalA-(1->3)-[alpha-LD-Hep-(1->7)]-alpha-LD-Hep6PEtn-(1->3)-[beta-D-Glc-(1->4)]-alpha-LD-Hep-(1->5)-[alpha-Kdo-(2->4)][beta-L-Arap4N-(1->8)]-alpha-Kdo
SMILES: O[C@@H]1[C@H]([C@H](O[C@@H]([C@@H]1O[C@@H]2[C@@H]([C@H]([C@@H]3[C@H](O2)CO[C@]([C@@H]([C@H]([C@H]([C@@H](CO)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O)NC(C)=O)(O3)[H])O)N)C(O)=O)O[C@@H]5[C@H](O)[C@H](O[C@@]([C@H]5O)([C@@H](OP(=O)(OCCN)O)CO[C@H]6O[C@@]([C@H]([C@@H]([C@@H]6O)O)O)([C@@H](O)CO)[H])[H])O[C@@H]7[C@H](O)[C@H](O[C@@]([C@H]7O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)([C@@H](O)CO)[H])O[C@@H]9[C@@H](C[C@@](O[C@@]9([C@H](O)CO[C@@H]%10[C@@H]([C@H]([C@H](CO%10)N)O)O)[H])(C(O)=O)O)O[C@@]%11(C[C@H]([C@H]([C@](O%11)([C@H](O)CO)[H])O)O)C(O)=O)O[C@H]%12O[C@@]([C@H]([C@@H]([C@@H]%12O[C@H]%13O[C@@]([C@H]([C@@H]([C@@H]%13O)O)O)([C@@H](O)CO)[H])O)O)([C@H](O)CO)[H]
Compound: (6Z,8E,10E,14Z,16E,18R)-5,12,18-trihydroxyicosapentaenoic acid
SMILES: OC(CCCC(\C=C/C=C/C=C/C(C\C=C/C=C/[C@@H](CC)O)O)O)=O
Compound: alpha-D-Glc-(1->6)-beta-D-Gal-(1->4)-(1S)-D-GaloNAc-(1->4,6)-alpha-D-GalN-(1->4)-[alpha-LD-Hep-(1->2)-alpha-DD-Hep-(1->2)]-alpha-D-GalA-(1->3)-[alpha-LD-Hep-(1->7)]-alpha-LD-Hep6PEtn-(1->3)-[beta-D-Glc-(1->4)]-alpha-LD-Hep-(1->5)-[alpha-Kdo-(2->4)][beta-L-Arap4N-(1->8)]-alpha-Kdo
SMILES: O[C@@H]1[C@H]([C@H](O[C@@H]([C@@H]1O[C@@H]2[C@@H]([C@H]([C@@H]3[C@H](O2)CO[C@]([C@@H]([C@H]([C@H]([C@@H](CO)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O)O)NC(C)=O)(O3)[H])O)N)C(O)=O)O[C@@H]6[C@H](O)[C@H](O[C@@]([C@H]6O)([C@@H](OP(=O)(OCCN)O)CO[C@H]7O[C@@]([C@H]([C@@H]([C@@H]7O)O)O)([C@@H](O)CO)[H])[H])O[C@@H]8[C@H](O)[C@H](O[C@@]([C@H]8O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)([C@@H](O)CO)[H])O[C@@H]%10[C@@H](C[C@@](O[C@@]%10([C@H](O)CO[C@@H]%11[C@@H]([C@H]([C@H](CO%11)N)O)O)[H])(C(O)=O)O)O[C@@]%12(C[C@H]([C@H]([C@](O%12)([C@H](O)CO)[H])O)O)C(O)=O)O[C@H]%13O[C@@]([C@H]([C@@H]([C@@H]%13O[C@H]%14O[C@@]([C@H]([C@@H]([C@@H]%14O)O)O)([C@@H](O)CO)[H])O)O)([C@H](O)CO)[H]
Compound: (25R)-3alpha,7alpha-dihydroxy-5beta-cholestan-26-oyl taurine
SMILES: C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3([C@@H](C[C@@]2(C[C@@H](C1)O)[H])O)[H])(CC[C@@]4([C@@H](CCC[C@H](C(NCCS(O)(=O)=O)=O)C)C)[H])[H])C)[H])C
Compound: 13-methyl-4,4-bisnorpodocarpa-8,11,13-trien-3-one
SMILES: O=C1C[C@]2([C@](CC1)(C3=C(CC2)C=C(C=C3)C)C)[H]
Compound: 9-oxo-ETE
SMILES: C(CCC\C=C/C=C/C(C/C=C\C/C=C\CCCCC)=O)(=O)O
Compound: N-(docosanoyl)-1-(2',3',4',6'-tetraacetylbeta-D-galactosyl)-3-acetylsphingosine
SMILES: N([C@@H](CO[C@H]1[C@@H]([C@@H](OC(=O)C)[C@H]([C@@H](COC(=O)C)O1)OC(=O)C)OC(=O)C)[C@H](OC(=O)C)/C=C/CCCCCCCCCCCCC)C(CCCCCCCCCCCCCCCCCCCCC)=O
Compound: 5-[(9Z)-hexadecenoyloxy]octadecanoate
SMILES: C(CCCC(CCCC(=O)[O-])OC(CCCCCCC/C=C\CCCCCC)=O)CCCCCCCCC
Compound: 5-hydroxyoctadecanoate
SMILES: C(CCCCCCCCCC)CCC(CCCC([O-])=O)O
Compound: 1-[(11Z)-octadecenyl]-sn-glycero-3-phosphocholine
SMILES: [C@@H](COCCCCCCCCCC/C=C\CCCCCC)(COP(OCC[N+](C)(C)C)(=O)[O-])O
Compound: O-[(11E)-octadecenoyl]-D-carnitine
SMILES: O(C(CCCCCCCCC/C=C/CCCCCC)=O)[C@H](C[N+](C)(C)C)CC([O-])=O
Compound: 9-(octadecanoyloxy)octadecanoate
SMILES: C(CCCCCCCC(=O)OC(CCCCCCCC(=O)[O-])CCCCCCCCC)CCCCCCCCC
Compound: 1-(6-[3]-ladderanehexanyl)-2-(8-[3]-ladderaneoctanyl)-sn-glycero-3-phosphocholine
SMILES: C1C(CC2C(C1)C3C2C4C3CC4)CCCCCCOC[C@]([H])(COP(OCC[N+](C)(C)C)(=O)[O-])OCCCCCCCCC5CCC6C(C5)C7C6C8C7CC8
Compound: 1-icosyl-2-[(9Z,12Z)-octadecadienoyl]-sn-glycero-3-phosphocholine
SMILES: [C@@H](COCCCCCCCCCCCCCCCCCCCC)(COP(OCC[N+](C)(C)C)(=O)[O-])OC(=O)CCCCCCC/C=C\C/C=C\CCCCC
Compound: 1-icosanoyl-2-docosanoyl-sn-glycero-3-phospho-(1'-sn-glycerol)
SMILES: C(=O)(OC[C@H](COP(=O)(OC[C@H](CO)O)O)OC(CCCCCCCCCCCCCCCCCCCCC)=O)CCCCCCCCCCCCCCCCCCC
Compound: 5-[(9Z)-octadecenoyloxy]octadecanoate
SMILES: C(CCCC(CCCC(=O)[O-])OC(CCCCCCC/C=C\CCCCCCCC)=O)CCCCCCCCC
Compound: 1-dodecanoyl-2-[(9Z,12Z)-octadecadienoyl]-3-[(5Z,8Z,11Z,14Z,17Z)-icosapentaenoyl]-sn-glycerol
SMILES: C(\CC)=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@@H](COC(CCCCCCCCCCC)=O)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC
Compound: 1-tetradecanoyl-2-[(9Z,12Z)-octadecadienoyl]-3-[(5Z,8Z,11Z,14Z,17Z)-icosapentaenoyl]-sn-glycerol
SMILES: C(\CC)=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@@H](COC(CCCCCCCCCCCCC)=O)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC
Compound: 4-O-[1-D-ribitylphosphono-(2R)-1-glycerylphosphono]-N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-alpha-D-glucosaminyl ditrans,octacis-undecaprenyl diphosphate
SMILES: O(P(OP(O[C@H]1O[C@@H]([C@H]([C@@H]([C@H]1NC(=O)C)O)O[C@@H]2O[C@@H]([C@H]([C@@H]([C@H]2NC(=O)C)O)OP(OC[C@@H](COP(OC[C@@H]([C@@H]([C@@H](CO)O)O)O)(O)=O)O)(O)=O)CO)CO)(O)=O)(O)=O)C/C=C(/C)\CC/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(/CCC=C(C)C)\C)\C)/C)/C)/C)/C)/C)/C
Compound: (2xi)-3-deoxy-7-O-phosphonato-beta-D-threo-hept-6-ulopyranosonate
SMILES: [O-]P(=O)(OC[C@]1([C@H]([C@@H](CC(O1)C(=O)[O-])O)O)O)[O-]
Compound: 8(S),15(S)-DiHPETE
SMILES: C(=C\C=C\[C@H](CCCCC)OO)\C=C\[C@H](C/C=C\CCCC(O)=O)OO
Compound: 14(R),15(S)-DiHPETE
SMILES: OC(CCC/C=C\C\C=C/C=C/C=C/[C@H]([C@H](CCCCC)OO)OO)=O
Compound: senecivernine N-oxide
SMILES: [C@@]12([N+]3(CC[C@H]1OC(C([C@@H]([C@@H](C)[C@@](C(OCC2=CC3)=O)(C)O)C)=C)=O)[O-])[H]
Compound: seneciphylline N-oxide
SMILES: [C@@]12([N+]3(CC[C@H]1OC(/C(/CC(=C)[C@@](C(OCC2=CC3)=O)(C)O)=C\C)=O)[O-])[H]
Compound: spartioidine
SMILES: [C@@]12(N3CC[C@H]1OC(/C(/CC(=C)[C@@](C(OCC2=CC3)=O)(C)O)=C/C)=O)[H]
Compound: 13-hydroxyoctadecanoic acid
SMILES: OC(CCCCCCCCCCCC(CCCCC)O)=O
Compound: 5-hydroxy-(6E,8Z,11Z,14Z)-icosatetraenoyl-CoA(4-)
SMILES: C(=O)(SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]1O[C@@H](N2C3=C(C(=NC=N3)N)N=C2)[C@@H]([C@@H]1OP([O-])([O-])=O)O)(=O)[O-])(=O)[O-])(C)C)O)=O)CCCC(\C=C\C=C/C/C=C\C/C=C\CCCCC)O
Compound: 12-hydroxy-(5Z,8Z,10E,14Z)-icosatetraenoyl-CoA(4-)
SMILES: C(=C\C(C/C=C\CCCCC)O)/C=C\C/C=C\CCCC(=O)SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]1O[C@@H](N2C3=C(C(=NC=N3)N)N=C2)[C@@H]([C@@H]1OP([O-])([O-])=O)O)(=O)[O-])(=O)[O-])(C)C)O)=O
Compound: 15-hydroxy-(5Z,8Z,11Z,13E)-icosatetraenoyl-CoA(4-)
SMILES: C(CCC)CC(\C=C\C=C/C/C=C\C/C=C\CCCC(SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]1O[C@@H](N2C3=C(C(=NC=N3)N)N=C2)[C@@H]([C@@H]1OP([O-])([O-])=O)O)(=O)[O-])(=O)[O-])(C)C)O)=O)=O)O
Compound: (4Z,7Z,10Z,13Z,16Z,19R,20S)-19,20-epoxydocosapentaenoate
SMILES: C(C([O-])=O)C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C[C@@H]1[C@H](CC)O1
Compound: (4Z,7Z,10Z,13Z,16Z,19S,20R)-19,20-epoxydocosapentaenoate
SMILES: C(C([O-])=O)C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C[C@H]1[C@@H](CC)O1
Compound: S-(chloromethyl)glutathione
SMILES: N[C@@H](CCC(=O)N[C@@H](CSCCl)C(=O)NCC(=O)O)C(=O)O
Compound: riddelliine N-oxide
SMILES: [C@@]12([N+]3(CC[C@H]1OC(/C(/CC(=C)[C@@](C(OCC2=CC3)=O)(CO)O)=C\C)=O)[O-])[H]
Compound: (Z)-desulfoglucotropeolin
SMILES: [C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\O)/CC=2C=CC=CC2
Compound: S-(1,4-dihydroxy-3-methylnaphthalen-2-yl)glutathione
SMILES: [C@H](C(NCC(=O)O)=O)(NC(CC[C@@H](C(=O)O)N)=O)CSC1=C(C(=C2C=CC=CC2=C1O)O)C
Compound: S-[(2-phenylethyl)carbamothioyl]glutathione
SMILES: [C@H](C(NCC(=O)O)=O)(NC(CC[C@@H](C(=O)O)N)=O)CSC(=S)NCCC=1C=CC=CC1
Compound: spartioidine N-oxide
SMILES: [C@@]12([N+]3(CC[C@H]1OC(/C(/CC(=C)[C@@](C(OCC2=CC3)=O)(C)O)=C/C)=O)[O-])[H]
Compound: usaramine N-oxide
SMILES: [C@@]12([N+]3(CC[C@H]1OC(/C(/C[C@@H](C)[C@@](C(OCC2=CC3)=O)(CO)O)=C/C)=O)[O-])[H]
Compound: acetylseneciphylline
SMILES: [C@@]12(N3CC[C@H]1OC(/C(/CC(=C)[C@](C(OCC2=CC3)=O)(OC(=O)C)C)=C\C)=O)[H]
Compound: [3)-beta-D-Glcp-(1->]5
SMILES: [C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2O)CO)O[C@@H]3[C@H]([C@@H](O[C@@H]([C@H]3O)CO)O[C@@H]4[C@H]([C@@H](O[C@@H]([C@H]4O)CO)O[C@@H]5[C@H]([C@@H](O[C@@H]([C@H]5O)CO)O)O)O)O)O
Compound: (E)-2-(indol-3-yl)-1-thioacetohydroximate
SMILES: C1(=CNC2=C1C=CC=C2)C/C(=N\O)/[S-]
Compound: 2,5-diimino-3,4-bis(indol-3-yl)hexanedioic acid
SMILES: C1=CC=CC2=C1C(=CN2)C(C(C3=CNC=4C3=CC=CC4)C(C(=O)O)=N)C(C(=O)O)=N
Compound: 2-hydroxy-(indol-3-yl)acetate
SMILES: C=1C=CC=C2NC(=C(C12)CC(=O)[O-])O
Compound: 3,4-bis(7-chloroindol-3-yl)-2,5-diiminohexanedioic acid
SMILES: C1=CC=C(C2=C1C(=CN2)C(C(C3=CNC=4C3=CC=CC4Cl)C(C(=O)O)=N)C(C(=O)O)=N)Cl
Compound: (5Z,11Z,14Z,17Z)-8,9-epoxyicosatetraenoate
SMILES: C(\CC)=C\C/C=C\C/C=C\CC1C(C/C=C\CCCC(=O)[O-])O1
Compound: (5Z,8Z,14Z,17Z)-11,12-epoxyicosatetraenoate
SMILES: C(\CC)=C\C/C=C\CC1C(C/C=C\C/C=C\CCCC(=O)[O-])O1
Compound: (5Z,8Z,11Z,17Z)-14,15-epoxyicosatetraenoate
SMILES: C(\CC)=C\CC1C(C/C=C\C/C=C\C/C=C\CCCC(=O)[O-])O1
Compound: (E)-1-(glutathion-S-yl)-2-(indol-3-yl)acetohydroximate(1-)
SMILES: [NH3+][C@@H](CCC(=O)N[C@@H](CS\C(=N\O)\CC1=CNC2=C1C=CC=C2)C(=O)NCC(=O)[O-])C(=O)[O-]
Compound: 1-aci-nitro-2-(1H-indol-3-yl)ethane
SMILES: C1=CC=CC=2C(=CNC12)CC=[N+](O)[O-]
Compound: 1-aci-nitro-2-(4-hydroxyphenyl)ethane
SMILES: C1(CC=[N+](O)[O-])=CC=C(C=C1)O
Compound: (Z)-1-(glutathione-S-yl)-2-phenylacetohydroximate(1-)
SMILES: [NH3+][C@@H](CCC(=O)N[C@@H](CS/C(=N\O)/CC1=CC=CC=C1)C(=O)NCC(=O)[O-])C(=O)[O-]
Compound: acetylseneciphylline N-oxide
SMILES: [C@@]12([N+]3(CC[C@H]1OC(/C(/CC(=C)[C@](C(OCC2=CC3)=O)(OC(=O)C)C)=C\C)=O)[O-])[H]
Compound: jacobine N-oxide
SMILES: [C@@]12([C@H](C)O1)C(O[C@H]3[C@@]4([N+](CC=C4COC([C@]([C@@H](C2)C)(C)O)=O)(CC3)[O-])[H])=O
Compound: jacoline
SMILES: [C@@]1([C@@H](C)O)(O)C(O[C@H]2[C@@]3(N(CC=C3COC([C@]([C@@H](C1)C)(C)O)=O)CC2)[H])=O
Compound: jacoline N-oxide
SMILES: [C@@]1([C@@H](C)O)(O)C(O[C@H]2[C@@]3([N+](CC=C3COC([C@]([C@@H](C1)C)(C)O)=O)(CC2)[O-])[H])=O
Compound: jaconine
SMILES: [C@@]1([C@@H](C)Cl)(O)C(O[C@H]2[C@@]3(N(CC=C3COC([C@]([C@@H](C1)C)(C)O)=O)CC2)[H])=O
Compound: glycolaldehyde phosphate
SMILES: C(COP(=O)(O)O)(=O)[H]
Compound: jaconine N-oxide
SMILES: [C@@]1([C@@H](C)Cl)(O)C(O[C@H]2[C@@]3([N+](CC=C3COC([C@]([C@@H](C1)C)(C)O)=O)(CC2)[O-])[H])=O
Compound: jacozine
SMILES: [C@@]12([C@H](C)O1)C(O[C@H]3[C@@]4(N(CC=C4COC([C@](C(C2)=C)(C)O)=O)CC3)[H])=O
Compound: jacozine N-oxide
SMILES: [C@@]12([C@H](C)O1)C(O[C@H]3[C@@]4([N+](CC=C4COC([C@](C(C2)=C)(C)O)=O)(CC3)[O-])[H])=O
Compound: dehydrojaconine
SMILES: [C@@]1([C@@H](C)Cl)(O)C(O[C@H]2[C@@]3(N(CC=C3COC([C@](C(C1)=C)(C)O)=O)CC2)[H])=O
Compound: N-octadecanoyl-(4E,14Z)-sphingadienine
SMILES: C(=C/CCCCCCCC/C=C\CCC)\[C@@H](O)[C@@H](NC(CCCCCCCCCCCCCCCCC)=O)CO
Compound: erucifoline
SMILES: C/1(\C[C@]2(O[C@]2(C(=O)OCC3=CCN4CC[C@@H](OC1=O)[C@@]34[H])C)CO)=C/C
Compound: erucifoline N-oxide
SMILES: C/1(\C[C@]2(O[C@]2(C(=O)OCC3=CC[N+]4(CC[C@@H](OC1=O)[C@@]34[H])[O-])C)CO)=C/C
Compound: acetylerucifoline
SMILES: C/1(\C[C@]2(O[C@]2(C(=O)OCC3=CCN4CC[C@@H](OC1=O)[C@@]34[H])C)COC(=O)C)=C/C
Compound: acetylerucifoline N-oxide
SMILES: C/1(\C[C@]2(O[C@]2(C(=O)OCC3=CC[N+]4(CC[C@@H](OC1=O)[C@@]34[H])[O-])C)COC(=O)C)=C/C
Compound: otosenine
SMILES: [C@@]12([C@H](C)O1)C(O[C@H]3C(C(=CCN(CC3)C)COC([C@]([C@@H](C2)C)(C)O)=O)=O)=O
Compound: onetine
SMILES: [C@@]1([C@@H](C)O)(O)C(O[C@H]2C(C(=CCN(CC2)C)COC([C@]([C@@H](C1)C)(C)O)=O)=O)=O
Compound: 8(S),15(S)-DiHETE
SMILES: C(=C\C=C\[C@H](CCCCC)O)\C=C\[C@H](C/C=C\CCCC(O)=O)O
Compound: 3-dehydro-4alpha-methylzymosterol
SMILES: C1[C@@]2(C=3CC[C@]4([C@](C3CC[C@]2([C@@H](C(C1)=O)C)[H])(CC[C@@]4([C@@H](CCC=C(C)C)C)[H])[H])C)C
Compound: desacetyldoronine
SMILES: [C@@]1([C@@H](C)Cl)(O)C(O[C@H]2C(C(=CCN(CC2)C)COC([C@]([C@@H](C1)C)(C)O)=O)=O)=O
Compound: florosenine
SMILES: [C@@]12([C@H](C)O1)C(O[C@H]3C(C(=CCN(CC3)C)COC([C@@]([C@@H](C2)C)(OC(=O)C)C)=O)=O)=O
Compound: floridanine
SMILES: [C@@]1([C@@H](C)O)(O)C(O[C@H]2C(C(=CCN(CC2)C)COC([C@@]([C@@H](C1)C)(OC(=O)C)C)=O)=O)=O
Compound: N-(2,6-diethylphenyl)-2-chloroacetamide
SMILES: C1=CC=C(C(=C1CC)NC(CCl)=O)CC
Compound: N-(2-ethyl-6-methylphenyl)-2-chloroacetamide
SMILES: C1=CC=C(C(=C1CC)NC(CCl)=O)C
Compound: dehydrojacoline
SMILES: [C@@]1([C@@H](C)O)(O)C(O[C@H]2[C@@]3(N(CC=C3COC([C@](C(C1)=C)(C)O)=O)CC2)[H])=O
Compound: 14(R),15(S)-DiHETE
SMILES: OC(CCC/C=C\C/C=C\C=C\C=C\[C@H]([C@H](CCCCC)O)O)=O
Compound: mycobilin a(2-)
SMILES: C=1(C(C=2NC(C=O)=C(C2C=C)C)=O)NC(=C(C1C)CCC([O-])=O)/C=C/3\N=C(/C=C/4\NC(C(=C4C)C=C)=O)C(=C3CCC([O-])=O)C
Compound: mycobilin b(2-)
SMILES: C=1(/C=C/2\NC(=O)C(=C2C=C)C)NC(=C(C1C)CCC([O-])=O)/C=C/3\N=C(C(C=4NC(=C(C4C)C=C)C=O)=O)C(=C3CCC([O-])=O)C
Compound: biliverdin beta(2-)
SMILES: C=1(NC(/C=C/2\NC(C(=C2C)C=C)=O)=C(C1C)C=C)/C=C/3\N=C(\C=C/4\C(=C(C(N4)=O)C)CCC([O-])=O)C(=C3C)CCC([O-])=O
Compound: biliverdin delta(1-)
SMILES: C1(NC(/C=C/2\[NH+]=C(/C=C/3\N\C(=C/C4=NC(C(=C4CCC([O-])=O)C)=O)\C(=C3C)CCC([O-])=O)C(=C2C)C=C)=C(C1C)C=C)=O
Compound: indol-3-ylmethylamine(1+)
SMILES: C1=CC=C2C(=C1)C(=CN2)C[NH3+]
Compound: 3-(methylaminomethyl)indole(1+)
SMILES: C1=CC=C2C(=C1)C(=CN2)C[NH2+]C
Compound: gramine(1+)
SMILES: C1=CC=C2C(=C1)C(=CN2)C[NH+](C)C
Compound: anaerobilin dizwitterion
SMILES: C=1(NC=C(C1C)C=C)/C=C/2\[NH+]=C(\C=C/3\C(=C(\C(=C\C4=[NH+]C(C=C)C(=C4C=C)C)\N3)C)CCC([O-])=O)C(=C2C)CCC([O-])=O
Compound: 8-amino-8-demethylriboflavin(1-)
SMILES: C(N1C=2C(=NC3=C1C=C(C(=C3)C)N)C([N-]C(N2)=O)=O)[C@H](O)[C@H](O)[C@H](O)CO
Compound: n-butyl isocyanate
SMILES: CCCCN=C=O
Compound: 8-demethyl-8-(methylamino)riboflavin(1-)
SMILES: C(N1C=2C(=NC3=C1C=C(C(=C3)C)NC)C([N-]C(N2)=O)=O)[C@H](O)[C@H](O)[C@H](O)CO
Compound: roseoflavin(1-)
SMILES: C(N1C=2C(=NC3=C1C=C(C(=C3)C)N(C)C)C([N-]C(N2)=O)=O)[C@H](O)[C@H](O)[C@H](O)CO
Compound: (9Z,12Z)-11-hydroxyoctadecadienoate
SMILES: CCCCC\C=C/C(O)\C=C/CCCCCCCC([O-])=O
Compound: 7-HETE(1-)
SMILES: O=C(CCC/C=C\C(/C=C\C/C=C\C/C=C\CCCCC)O)[O-]
Compound: 13-HETE(1-)
SMILES: O=C(CCC/C=C\C/C=C\C/C=C\C(/C=C\CCCCC)O)[O-]
Compound: (14R)-HDoHE(1-)
SMILES: C(C([O-])=O)C/C=C\C/C=C\C/C=C\C=C\[C@@H](C/C=C\C/C=C\CC)O
Compound: (14S)-HDoHE(1-)
SMILES: C(C([O-])=O)C/C=C\C/C=C\C/C=C\C=C\[C@H](C/C=C\C/C=C\CC)O
Compound: (Z)-indolylmethyl desulfoglucosinolate
SMILES: [C@H]1(S/C(=N\O)/CC=2C3=CC=CC=C3NC2)[C@H](O)[C@H]([C@@H]([C@H](O1)CO)O)O
Compound: (4Z,7Z,10Z,12E,14S,16Z,19Z)-14,22-dihydroxydocosahexaenoate
SMILES: C(C([O-])=O)C/C=C\C/C=C\C/C=C\C=C\[C@H](C/C=C\C/C=C\CCO)O
Compound: (4Z,7Z,10Z,12E,14R,16Z,19Z)-14,22-dihydroxydocosahexaenoate
SMILES: C(C([O-])=O)C/C=C\C/C=C\C\C=C/C=C/[C@@H](C/C=C\C/C=C\CCO)O
Compound: 13-oxo-9,11-octadecadienoic acid
SMILES: C(=CCCCCCCCC(O)=O)C=CC(CCCCC)=O
Compound: 8-azahypoxanthine
SMILES: C=12C(NC=NC1NN=N2)=O
Compound: (4Z,7Z,10Z,12E,14S,16Z,19Z,21R)-dihydroxydocosahexaenoate
SMILES: C(C([O-])=O)C/C=C\C/C=C\C/C=C\C=C\[C@H](C/C=C\C/C=C\[C@@H](C)O)O
Compound: (4Z,7Z,10Z,12E,14S,16Z,19Z,21S)-dihydroxydocosahexaenoate
SMILES: C(C([O-])=O)C/C=C\C/C=C\C/C=C\C=C\[C@H](C/C=C\C/C=C\[C@H](C)O)O
Compound: (4Z,7Z,10Z,12E,14R,16Z,19Z,21R)-dihydroxydocosahexaenoate
SMILES: C(C([O-])=O)C/C=C\C/C=C\C/C=C\C=C\[C@@H](C/C=C\C/C=C\[C@@H](C)O)O
Compound: (4Z,7Z,10Z,12E,14R,16Z,19Z,21S)-dihydroxydocosahexaenoate
SMILES: C(C([O-])=O)C/C=C\C/C=C\C\C=C/C=C/[C@@H](C/C=C\C/C=C\[C@H](C)O)O
Compound: ethylisopropylamiloride
SMILES: C=1(C(=NC(=C(N1)Cl)N(C(C)C)CC)N)C(NC(N)=N)=O
Compound: 11-dehydro-thromboxane B2(1-)
SMILES: C1[C@@H]([C@@H]([C@H](OC1=O)/C=C/[C@H](CCCCC)O)C/C=C\CCCC(=O)[O-])O
Compound: phenylhydrazine hydrochloride
SMILES: C=1(C=CC=CC1)NN.Cl
Compound: (R)-2-(phosphonomethyl)malate(3-)
SMILES: C([C@](CP(=O)(O)[O-])(C([O-])=O)O)C([O-])=O
Compound: (+)-sesamin monocatechol
SMILES: C1=C2OCOC2=CC(=C1)[C@]3(OC[C@]4([C@@]3(CO[C@@]4(C5=CC=C(C(=C5)O)O)[H])[H])[H])[H]
Compound: (+)-sesamin dicatechol
SMILES: C1=C(C(=CC(=C1)[C@]2(OC[C@]3([C@@]2(CO[C@@]3(C4=CC=C(C(=C4)O)O)[H])[H])[H])[H])O)O
Compound: 20-hydroxy-20-oxoleukotriene B4-20-(beta-D-glucuronide)(2-)
SMILES: C([C@H](/C=C/C=C/C=C\[C@H](CCCC([O-])=O)O)O)/C=C\CCCCC(O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@H](O1)C([O-])=O)=O
Compound: N-(indole-3-acetyl)glutamic acid
SMILES: O=C(O)C(NC(CC1=CNC2=CC=CC=C12)=O)CCC(=O)O
Compound: benzyl beta-primeveroside
SMILES: O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OCC2=CC=CC=C2)CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O
Compound: linalool 3,6-oxide primeveroside
SMILES: O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)C1OC(C2CCC(O2)(C=C)C)(C)C)CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O
Compound: 2-phenylethyl beta-primeveroside
SMILES: O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OCCC=2C=CC=CC2)CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O
Compound: linalool 3,7-oxide beta-primeveroside
SMILES: O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2CCC(C)(C=C)OC2(C)C)CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O
Compound: epiafzelechin 3-gallate
SMILES: C1(=CC=2O[C@@H]([C@@H](CC2C(=C1)O)OC(C3=CC(=C(C(=C3)O)O)O)=O)C4=CC=C(C=C4)O)O
Compound: epicatechin 3-O-(3'-O-methylgallate)
SMILES: O1[C@@H]([C@H](OC(=O)C=2C=C(OC)C(O)=C(O)C2)CC=3C1=CC(O)=CC3O)C4=CC(O)=C(O)C=C4
Compound: 5'-deoxy-5'-(methylsulfinyl)adenosine
SMILES: NC=1N=CN=C2C1N=CN2[C@@H]3O[C@H](CS(=O)C)[C@@H](O)[C@H]3O
Compound: 1-O-caffeoylquinic acid
SMILES: C(=O)(/C=C/C1=CC=C(O)C(O)=C1)O[C@@]2(C[C@@H](O)[C@@H]([C@@H](C2)O)O)C(O)=O
Compound: (-)-Epigallocatechin-3-O-(3'-O-methyl)-gallate
SMILES: C12=C(C=C(C=C2O[C@H]([C@H](C1)OC(=O)C=3C=C(O)C(=C(C3)OC)O)C=4C=C(C(=C(C4)O)O)O)O)O
Compound: (4aS,10bR)-noroxomaritidine
SMILES: C1(=C(C=C2C(=C1)[C@@]34[C@@](N(C2)CC3)(CC(C=C4)=O)[H])O)OC
Compound: 2-galloyl-D-glucose
SMILES: C(=O)([C@H](OC(C=1C=C(C(=C(C1)O)O)O)=O)[C@@H](O)[C@H](O)[C@H](O)CO)[H]
Compound: (4aR,10bS)-noroxomaritidine
SMILES: C1(=C(C=C2C(=C1)[C@]34[C@](N(C2)CC3)(CC(C=C4)=O)[H])O)OC
Compound: N-(1-deoxy-1-fructosyl)phenylalanine
SMILES: O1[C@@H]([C@H]([C@@H](C1(O)CN[C@@H](CC2=CC=CC=C2)C(O)=O)O)O)CO
Compound: (4Z,7Z,10Z,16Z,19Z)-13,14-epoxydocosapentaenoic acid
SMILES: C(C(O)=O)C/C=C\C/C=C\C/C=C\CC1C(C/C=C\C/C=C\CC)O1
Compound: (R)-dyspropterin
SMILES: C12=C(N[C@@](C(C(C)=O)=O)(CN1)[H])C(NC(=N2)N)=O
Compound: (6R)-6-lactoyl-5,6,7,8-tetrahydropterin
SMILES: C12=C(N[C@@](C(C(C)O)=O)(CN1)[H])C(NC(=N2)N)=O
Compound: (24S)-hydroxycholesterol 24-sulfate(1-)
SMILES: [C@@]12([C@]3([C@](CC[C@@]1([C@@]4(C(C[C@H](CC4)O)=CC2)C)[H])([C@](CC3)([C@H](C)CC[C@@H](C(C)C)OS([O-])(=O)=O)[H])C)[H])[H]
Compound: (24S)-hydroxycholesterol 3-sulfate(1-)
SMILES: [C@@]12([C@]3([C@](CC[C@@]1([C@@]4(C(C[C@H](CC4)OS([O-])(=O)=O)=CC2)C)[H])([C@](CC3)([C@H](C)CC[C@@H](C(C)C)O)[H])C)[H])[H]
Compound: (24S)-hydroxycholesterol 3,24-disulfate(2-)
SMILES: [C@@]12([C@]3([C@](CC[C@@]1([C@@]4(C(C[C@H](CC4)OS([O-])(=O)=O)=CC2)C)[H])([C@](CC3)([C@H](C)CC[C@@H](C(C)C)OS([O-])(=O)=O)[H])C)[H])[H]
Compound: (4Z,7Z,13Z,16Z,19Z)-10,11-epoxydocosapentaenoic acid
SMILES: C(C(O)=O)C/C=C\C/C=C\CC1C(C/C=C\C/C=C\C/C=C\CC)O1
Compound: (6R)-5,6,7,8-tetrahydrobiopterin
SMILES: C12=C(N[C@@](C(C(C)O)O)(CN1)[H])C(NC(=N2)N)=O
Compound: (7Z,10Z,13Z,16Z)-19,20-epoxydocosatetraenoic acid
SMILES: C(C(O)=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC1C(CC)O1
Compound: (7Z,10Z,13Z,19Z)-16,17-epoxydocosatetraenoic acid
SMILES: C(C(O)=O)CCCC/C=C\C/C=C\C/C=C\CC1C(C/C=C\CC)O1
Compound: (7Z,10Z,16Z,19Z)-13,14-epoxydocosatetraenoic acid
SMILES: C(C(O)=O)CCCC/C=C\C/C=C\CC1C(C/C=C\C/C=C\CC)O1
Compound: 11-oxo-ETE-CoA(4-)
SMILES: [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(CCC/C=C\C/C=C\CC(/C=C/C=C\CCCCC)=O)=O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O
Compound: 15-oxo-ETE-CoA(4-)
SMILES: [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(CCC/C=C\C/C=C\C\C=C/C=C/C(CCCCC)=O)=O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O
Compound: cholesterol sulfate(1-)
SMILES: O(S([O-])(=O)=O)[C@@H]1CC=2[C@]([C@]3(CC[C@]4([C@]([C@@]3(CC2)[H])(CC[C@@]4([C@H](C)CCCC(C)C)[H])[H])C)[H])(C)CC1
Compound: 2-hydroxy-(indol-3-yl)acetic acid
SMILES: C=1C=CC=C2NC(=C(C12)CC(O)=O)O
Compound: 17beta-estradiol 3-sulfate(1-)
SMILES: C1=C2C(CC[C@]3([C@@]4(CC[C@@H]([C@]4(CC[C@@]32[H])C)O)[H])[H])=CC(=C1)OS([O-])(=O)=O
Compound: (7Z,13Z,16Z,19Z)-10,11-epoxydocosatetraenoic acid
SMILES: C(C(O)=O)CCCC/C=C\CC1C(C/C=C\C/C=C\C/C=C\CC)O1
Compound: (4Z,7Z,10Z,13Z,16Z)-20-hydroxydocosapentaenoic acid
SMILES: C(C(O)=O)C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(CC)O
Compound: 2-hydroxy-17beta-estradiol 3-sulfate
SMILES: C1[C@]2([C@]3([C@@](C4=C(C=C(OS(O)(=O)=O)C(=C4)O)CC3)(CC[C@@]2([C@@H](O)C1)C)[H])[H])[H]
Compound: (4Z,7Z,11Z,13Z,15E,17S,19Z)-10,17-bis(hydroperoxy)docosahexaenoic acid
SMILES: OC(CC/C=C\C/C=C\CC(\C=C/C=C\C=C\[C@H](C/C=C\CC)OO)OO)=O
Compound: 4-O-phosphonato-D-threonate(3-)
SMILES: O(P([O-])([O-])=O)C[C@H]([C@@H](C(=O)[O-])O)O
Compound: D-erythronate
SMILES: C(=O)([C@H](O)[C@H](O)CO)[O-]
Compound: (S)-2-hydroxy-3-oxo-4-(phosphonatooxy)butanoate(3-)
SMILES: O(P([O-])([O-])=O)CC([C@@H](C(=O)[O-])O)=O
Compound: (R)-2-hydroxy-3-oxo-4-(phosphonatooxy)butanoate(3-)
SMILES: O(P([O-])([O-])=O)CC([C@H](C(=O)[O-])O)=O
Compound: (4Z,7Z,11Z,13Z,15E,17S)-10,17-bis(hydroperoxy)docosapentaenoic acid
SMILES: C(/C=C\C=C/C(C/C=C\C/C=C\CCC(O)=O)OO)=C\[C@H](CCCCC)OO
Compound: (7Z,11Z,13Z,15E,19Z)-10,17-bis(hydroperoxy)docosapentaenoic acid
SMILES: C(\C=C/C=C\C(C/C=C\CCCCCC(O)=O)OO)=C/C(C/C=C\CC)OO
Compound: 12-oxo-6-trans-leukotriene B4
SMILES: C(C(/C=C/C=C/C=C/[C@H](CCCC(O)=O)O)=O)/C=C\CCCCC
Compound: 3-amino-D-alanine
SMILES: [C@@H](N)(CN)C(=O)O
Compound: 3-amino-D-alanine zwitterion
SMILES: [C@@H](N)(C[NH3+])C(=O)[O-]
Compound: 17alpha-ethynylestradiol 3-sulfate
SMILES: C1=C(OS(O)(=O)=O)C=CC2=C1CC[C@]3([C@@]4(CC[C@]([C@]4(CC[C@@]32[H])C)(C#C)O)[H])[H]
Compound: Epigallocatechin 3-O-p-coumarate
SMILES: C1=C(C=C(C2=C1O[C@@H]([C@@H](C2)OC(\C=C\C3=CC=C(C=C3)O)=O)C4=CC(=C(C(=C4)O)O)O)O)O
Compound: cyclohexyl isocyanate
SMILES: O=C=NC1CCCCC1
Compound: Epigallocatechin 3,5-Digallate
SMILES: C1[C@H]([C@H](OC2=CC(=CC(=C21)OC(=O)C3=CC(=C(C(=C3)O)O)O)O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O
Compound: N-arachidonoyl-L-phenylalanine
SMILES: C(CCC)C/C=C\C/C=C\C/C=C\C/C=C\CCCC(N[C@H](C(=O)O)CC1=CC=CC=C1)=O
Compound: Theaflavin-3-gallate
SMILES: O1[C@@H]([C@H](OC(=O)C2=CC(O)=C(O)C(O)=C2)CC=3C1=CC(O)=CC3O)C=4C5=CC([C@H]6OC=7C(C[C@H]6O)=C(O)C=C(O)C7)=CC(=O)C(O)=C5C(O)=C(O)C4
Compound: Theaflavin 3,3'-digallate
SMILES: O1[C@@H]([C@H](OC(=O)C2=CC(O)=C(O)C(O)=C2)CC=3C1=CC(O)=CC3O)C=4C5=CC([C@H]6OC=7C(C[C@H]6OC(=O)C8=CC(O)=C(O)C(O)=C8)=C(O)C=C(O)C7)=CC(=O)C(O)=C5C(O)=C(O)C4
Compound: theaflavin
SMILES: [C@@]1(OC=2C=C(O)C=C(O)C2C[C@H]1O)([H])C3=CC(=O)C(=C4C(=C3)C([C@]5(OC=6C=C(O)C=C(O)C6C[C@H]5O)[H])=CC(O)=C4O)O
Compound: Theasinensin B
SMILES: O1[C@@]([C@H](OC(=O)C2=CC(O)=C(O)C(O)=C2)CC=3C1=CC(O)=CC3O)(C=4C(C=5C([C@]6(OC=7C(C[C@H]6O)=C(O)C=C(O)C7)[H])=CC(O)=C(O)C5O)=C(O)C(O)=C(O)C4)[H]
Compound: Theasinensin C
SMILES: O1[C@@]([C@H](O)CC=2C1=CC(O)=CC2O)(C=3C(C=4C([C@]5(OC=6C(C[C@H]5O)=C(O)C=C(O)C6)[H])=CC(O)=C(O)C4O)=C(O)C(O)=C(O)C3)[H]
Compound: Theasinensin F
SMILES: O1[C@@]([C@H](OC(=O)C2=CC(O)=C(O)C(O)=C2)CC=3C1=CC(O)=CC3O)(C=4C(C=5C([C@H]6OC=7C(C[C@H]6OC(=O)C8=CC(O)=C(O)C(O)=C8)=C(O)C=C(O)C7)=CC(O)=C(O)C5)=C(O)C(O)=C(O)C4)[H]
Compound: Apigenin-6-C-glucosyl-8-C-arabinoside
SMILES: C1(=C(C(=C(C2=C1OC(=CC2=O)C3=CC=C(C=C3)O[C@@H]4O[C@@H]([C@H]([C@@H]([C@H]4O)O)O)CO)O)C5O[C@@H]([C@H]([C@@H]([C@H]5O)O)O)CO)O)C6O[C@@H]([C@H]([C@@H]6O)O)CO
Compound: N-oleoyl-L-serine
SMILES: C(\CCCCCCCC(=O)N[C@H](C(O)=O)CO)=C\CCCCCCCC
Compound: N-oleoyl-L-glutamine
SMILES: C(\CCCCCCCC(=O)N[C@H](C(O)=O)CCC(=O)N)=C\CCCCCCCC
Compound: N-oleoyl-L-leucine
SMILES: C(\CCCCCCCC(=O)N[C@H](C(O)=O)CC(C)C)=C\CCCCCCCC
Compound: Kaempferol 7-(6''-galloylglucoside)
SMILES: C=1C=C(C=CC1C2=C(C(C3=C(C=C(C=C3O2)OC4C(C(C(C(COC(C5=CC(=C(C(=C5)O)O)O)=O)O4)O)O)O)O)=O)O)O
Compound: N-[(9Z)-hexadecenoyl]glycine
SMILES: C(CCCCCCC/C=C\CCCCCC)(=O)NCC(O)=O
Compound: Kaempferol 3-O-arabinoside
SMILES: C=1C=C(C=CC1C2=C(C(C3=C(C=C(C=C3O2)O)O)=O)O[C@]4([C@]([C@@]([C@@](CO4)([H])O)([H])O)([H])O)[H])O
Compound: Myricetin 3-(3''-galloylrhamnoside)
SMILES: C=1(O)C(O)=CC(=CC1O)C2=C(OC3C(O)C(C(C(O3)C)O)OC(C=4C=C(C(=C(C4)O)O)O)=O)C(C=5C(O2)=CC(=CC5O)O)=O
Compound: Quercetin 3-O-glucosylrutinoside
SMILES: C1=C(C=C(C2=C1OC(=C(C2=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@H]4[C@@H]([C@@H]([C@H]([C@@H](O4)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O)O)O)C6=CC(=C(C=C6)O)O)O)O
Compound: N-octadecanoylglycine
SMILES: C(CCCCCCCC(=O)NCC(O)=O)CCCCCCCCC
Compound: (8R,9E,11Z,14Z)-8-hydroperoxyicosatrienoic acid
SMILES: C(CCC(O)=O)CCC[C@H](/C=C/C=C\C/C=C\CCCCC)OO
Compound: Theanine glucoside
SMILES: C1(C(C(OC(C1O)OC(=O)C(CCC(NCC)=O)N)CO)O)O
Compound: N-(1-Deoxy-1-fructosyl)leucine
SMILES: O1[C@@H]([C@H]([C@@H](C1(O)CN[C@@H](CC(C)C)C(O)=O)O)O)CO
Compound: (8Z,11Z,14Z)-10-hydroperoxyicosatrienoic acid
SMILES: C(CCC(O)=O)CCC/C=C\C(/C=C\C/C=C\CCCCC)OO
Compound: (8Z,12E,14Z)-11-hydroperoxyicosatrienoic acid
SMILES: C(CCC(O)=O)CCC/C=C\CC(/C=C/C=C\CCCCC)OO
Compound: (5Z,8R,9Z,11Z,14Z)-8,9-epoxyicosatetraenoic acid
SMILES: C(CCC/C=C\C[C@@H]1/C(/O1)=C/C=C\C/C=C\CCCCC)(=O)O
Compound: (9Z,11Z,13S,15Z)-12,13-epoxyoctadecatrienoic acid
SMILES: C(CC/C=C\C=C\1/O[C@H]1C/C=C\CC)CCCCC(=O)O
Compound: estrone 3-O-(beta-D-glucuronide)(1-)
SMILES: C1[C@]2([C@]3([C@@](C4=C(C=C(O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)[O-])O)O)O)C=C4)CC3)(CC[C@@]2(C(=O)C1)C)[H])[H])[H]
Compound: 16alpha-hydroxyestrone 3-O-(beta-D-glucuronide)(1-)
SMILES: C1[C@]2([C@]3([C@@](C4=C(CC3)C=C(C=C4)O[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)O)O)C([O-])=O)(CC[C@@]2(C(=O)[C@@H]1O)C)[H])[H])[H]
Compound: 16alpha-hydroxyestrone 16-O-(beta-D-glucuronide)(1-)
SMILES: C1[C@]2([C@]3([C@@](C4=C(C=C(O)C=C4)CC3)(CC[C@@]2(C(=O)[C@@H]1O[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)O)O)C([O-])=O)C)[H])[H])[H]
Compound: 9-hydroxyoctadecanoic acid
SMILES: OC(CCCCCCCCC)CCCCCCCC(=O)O
Compound: testosterone 17-O-(beta-D-glucuronide)(1-)
SMILES: [C@@]12([C@@]([C@@]3(C(CC1)=CC(CC3)=O)C)(CC[C@]4(C)[C@H](CC[C@@]24[H])O[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)O)O)C([O-])=O)[H])[H]
Compound: (3R)-1,2-didehydro-3-hydroxy-16-methoxy-2,3-dihydrotabersoninium
SMILES: [C@@]123C(=NC4=C1C=CC(=C4)OC)[C@](C[C@]5([C@@]2([NH+](CC=C5)CC3)[H])CC)(C(=O)OC)O
Compound: 17beta-estradiol 3-O-(beta-D-glucuronide)(1-)
SMILES: O([C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C([O-])=O)O)O)O)C2=CC3=C([C@@]4([C@]([C@]5([C@@]([C@@H](O)CC5)(CC4)C)[H])(CC3)[H])[H])C=C2
Compound: 17alpha-estradiol 17-O-(beta-D-glucuronide)(1-)
SMILES: C1[C@]2([C@]3([C@@](C4=C(C=C(O)C=C4)CC3)(CC[C@@]2([C@H](O[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)O)O)C([O-])=O)C1)C)[H])[H])[H]
Compound: estriol 3-O-(beta-D-glucuronide)(1-)
SMILES: O([C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C([O-])=O)O)O)O)C2=CC3=C([C@@]4([C@]([C@]5([C@@]([C@@H](O)[C@@H](C5)O)(CC4)C)[H])(CC3)[H])[H])C=C2
Compound: estriol 16-O-(beta-D-glucuronide)(1-)
SMILES: C1[C@]2([C@]3([C@@](C4=C(C=C(O)C=C4)CC3)(CC[C@@]2([C@@H](O)[C@@H]1O[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)O)O)C([O-])=O)C)[H])[H])[H]
Compound: 20-hydroxyprostaglandin E2(1-)
SMILES: C(\[C@H]1[C@@H](CC([C@@H]1C/C=C\CCCC([O-])=O)=O)O)=C/[C@H](CCCCCO)O
Compound: 13(S)-HETE(1-)
SMILES: O=C(CCC/C=C\C/C=C\C/C=C\[C@H](/C=C\CCCCC)O)[O-]
Compound: 13(R)-HODE(1-)
SMILES: C(CCCCCCC\C=C/C=C/[C@@H](CCCCC)O)(=O)[O-]
Compound: (5Z,9E,11Z,14Z,17Z)-8-hydroperoxyicosapentaenoic acid
SMILES: C(\CC)=C\C/C=C\C/C=C\C=C\C(C/C=C\CCCC(=O)O)OO
Compound: (4Z,7Z,11E,13Z,16Z,19Z)-10-hydroperoxydocosahexaenoic acid
SMILES: C(C(O)=O)C/C=C\C/C=C\CC(/C=C/C=C\C/C=C\C/C=C\CC)OO
Compound: 3-[2-chloro-4-(methylsulfonyl)benzoyl]-4-(phenylthio)bicyclo[3.2.1]oct-3-en-2-one
SMILES: C1CC2C(C(=C(C1C2)SC3=CC=CC=C3)C(C4=CC=C(C=C4Cl)S(C)(=O)=O)=O)=O
Compound: (1R,5S)-benzobicyclon
SMILES: C1C[C@H]2C(C(=C([C@@H]1C2)SC3=CC=CC=C3)C(C4=CC=C(C=C4Cl)S(C)(=O)=O)=O)=O
Compound: (1S,5R)-benzobicyclon
SMILES: C1C[C@@H]2C(C(=C([C@H]1C2)SC3=CC=CC=C3)C(C4=CC=C(C=C4Cl)S(C)(=O)=O)=O)=O
Compound: 20-hydroxyprostaglandin E1(1-)
SMILES: [C@H]1([C@H]([C@H](O)CC1=O)/C=C/[C@H](CCCCCO)O)CCCCCCC([O-])=O
Compound: (5Z,8R,9E,11Z,14Z,17Z)-8-hydroperoxyicosapentaenoic acid
SMILES: C(\CC)=C\C/C=C\C\C=C/C=C/[C@@H](C/C=C\CCCC(=O)O)OO
Compound: 20-hydroxyprostaglandin A1(1-)
SMILES: [C@H]1([C@H](C=CC1=O)/C=C/[C@H](CCCCCO)O)CCCCCCC([O-])=O
Compound: 2-guanidinopropionic acid
SMILES: C(=O)(C(NC(N)=N)C)O
Compound: 8-nitroguanosine 3',5'-cyclic monophosphate
SMILES: N1C(=NC2=C(N=C(N2[C@@H]3O[C@@H]4COP(O[C@H]4[C@H]3O)(=O)O)[N+]([O-])=O)C1=O)N
Compound: eupatorin
SMILES: O1C=2C(=C(O)C(OC)=C(OC)C2)C(=O)C=C1C3=CC(O)=C(OC)C=C3
Compound: (R)-3,4-dihydroxy-2-oxobutanoate
SMILES: OC[C@H](C(C([O-])=O)=O)O
Compound: (S)-3,4-dihydroxy-2-oxobutanoate
SMILES: OC[C@@H](C(C([O-])=O)=O)O
Compound: (S)-2,4-dihydroxy-3-oxobutanoate
SMILES: OCC([C@@H](C([O-])=O)O)=O
Compound: guanylyl-(3'->5')-cytidine
SMILES: P(O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO)N2C=3NC(=NC(=O)C3N=C2)N)(OC[C@H]4O[C@@H](N5C=CC(=NC5=O)N)[C@H](O)[C@@H]4O)(O)=O
Compound: N-hexadecanoyl-1,2-dihexadecanoyl-sn-glycero-3-phosphoethanolamine
SMILES: O(P(=O)(OCCNC(=O)CCCCCCCCCCCCCCC)O)C[C@H](OC(CCCCCCCCCCCCCCC)=O)COC(CCCCCCCCCCCCCCC)=O
Compound: epitestosterone 17-O-(beta-D-glucuronide)(1-)
SMILES: [C@@]12([C@@]([C@@]3(C(CC1)=CC(CC3)=O)C)(CC[C@]4(C)[C@@H](CC[C@@]24[H])O[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)O)O)C([O-])=O)[H])[H]
Compound: (acetamidomethyl)phosphonic acid
SMILES: P(CNC(=O)C)(O)(=O)O
Compound: (S)-(1-aminoethyl)phosphonic acid
SMILES: P([C@H](N)C)(O)(=O)O
Compound: (E)-2-methoxycinnamic acid
SMILES: COC=1C=CC=CC1/C=C/C(=O)O
Compound: [(S)-1-acetamidoethyl]phosphonic acid
SMILES: P([C@H](NC(=O)C)C)(O)(=O)O
Compound: 4',7-dihydroxyflavanone
SMILES: O1C(CC(=O)C2=C1C=C(O)C=C2)C3=CC=C(O)C=C3
Compound: (R)-2-amino-4-oxopentanoic acid
SMILES: [C@@H](CC(C)=O)(C(=O)O)N
Compound: beta-guanidino-L-alanine
SMILES: OC(=O)[C@@H](N)CNC(N)=N
Compound: L-beta-homomethionine
SMILES: C(C[C@@H](CC(O)=O)N)SC
Compound: tembetarine
SMILES: [N+]1(C(C2=C(CC1)C=C(C(=C2)O)OC)CC3=CC=C(C(=C3)O)OC)(C)C
Compound: N-arachidonoyl-L-leucine
SMILES: C(CCC)C/C=C\C/C=C\C/C=C\C/C=C\CCCC(N[C@H](C(O)=O)CC(C)C)=O
Compound: (9Z,11S,12Z,15Z)-11-hydroperoxyoctadecatrienoic acid
SMILES: C(CCCCCCC/C=C\[C@@H](/C=C\C/C=C\CC)OO)(=O)O
Compound: 2,3-bis-O-(geranylgeranyl)-sn-glycero-3-phosphoethanolamine
SMILES: P(OC[C@@H](OC\C=C(\CC/C=C(\C)/CC\C=C(\CCC=C(C)C)/C)/C)COC\C=C(\CC/C=C(\C)/CC\C=C(\CCC=C(C)C)/C)/C)(=O)(OCCN)O
Compound: N-acetyl-alpha-D-glucosaminyl-L-tyrosine
SMILES: O([C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)NC(=O)C)C2=CC=C(C[C@H](N)C(O)=O)C=C2
Compound: haloxyfop-P(1-)
SMILES: C=1(N=CC(=CC1Cl)C(F)(F)F)OC2=CC=C(O[C@@H](C([O-])=O)C)C=C2
Compound: (S)-haloxyfop
SMILES: C=1(N=CC(=CC1Cl)C(F)(F)F)OC2=CC=C(O[C@H](C(O)=O)C)C=C2
Compound: 2-(4-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propanoic acid
SMILES: C=1(N=CC(=CC1Cl)C(F)(F)F)OC2=CC=C(OC(C(O)=O)C)C=C2
Compound: haloxyfop-P-sodium
SMILES: C=1(N=CC(=CC1Cl)C(F)(F)F)OC2=CC=C(O[C@@H](C([O-])=O)C)C=C2.[Na+]
Compound: (S)-haloxyfop-sodium
SMILES: C=1(N=CC(=CC1Cl)C(F)(F)F)OC2=CC=C(O[C@H](C([O-])=O)C)C=C2.[Na+]
Compound: 3-oxochenodeoxycholoyl-CoA(4-)
SMILES: [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)CC[C@@](C)([C@]4(CC[C@@]5([C@@]4(CC[C@@]6([C@]7(CCC(C[C@]7(C[C@H]([C@@]56[H])O)[H])=O)C)[H])C)[H])[H])[H])=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O
Compound: S-adenosyl-S-carboxymethyl-L-homocysteine
SMILES: C([S+](CC[C@H](N)C(O)=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)N2C=NC3=C2N=CN=C3N)C(O)=O
Compound: 3,3',4,4'-tetrachlorobiphenyl
SMILES: Clc1ccc(cc1Cl)-c1ccc(Cl)c(Cl)c1
Compound: 3-oxocholoyl-CoA(4-)
SMILES: [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)CC[C@@](C)([C@]4(CC[C@@]5([C@@]4([C@H](C[C@@]6([C@]7(CCC(C[C@]7(C[C@H]([C@@]56[H])O)[H])=O)C)[H])O)C)[H])[H])[H])=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O
Compound: 3-oxodeoxycholoyl-CoA(4-)
SMILES: [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)CC[C@@](C)([C@]4(CC[C@@]5([C@@]4([C@H](C[C@@]6([C@]7(CCC(C[C@]7(CC[C@@]56[H])[H])=O)C)[H])O)C)[H])[H])[H])=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O
Compound: ximelagatran (hydroxylamine form)
SMILES: C1N([C@@](C1)(C(=O)NCC=2C=CC(C(NO)=N)=CC2)[H])C([C@H](NCC(=O)OCC)C3CCCCC3)=O
Compound: 3-oxocholan-24-oyl-CoA(4-)
SMILES: [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)CC[C@@](C)([C@]4(CC[C@@]5([C@@]4(CC[C@@]6([C@]7(CCC(C[C@]7(CC[C@@]56[H])[H])=O)C)[H])C)[H])[H])[H])=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O
Compound: N-propanoyl-L-methioninate
SMILES: C(=O)([C@@H](NC(=O)CC)CCSC)[O-]
Compound: Gln-Tyr-Ile-Lys-Ala-Asn-Ser-Lys-Phe-Ile-Gly-Ile-Thr-Glu-Leu
SMILES: C(=O)([C@@H](N)CCC(=O)N)N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@@H](CC(N)=O)C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(NCC(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(O)=O)CC(C)C)=O)CCC(=O)O)=O)C(O)C)=O)C(CC)C)=O)=O)C(CC)C)=O)CC=1C=CC=CC1)=O)CCCCN)=O)CO)=O)=O)C)=O)CCCCN)=O)C(CC)C)=O)CC=2C=CC(=CC2)O
Compound: Pro-Arg-Tyr-Val-Lys-Gln-Asn-Thr-Leu-Lys-Leu-Ala-Thr
SMILES: C(=O)([C@@H]1CCCN1)N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@@H](CC(N)=O)C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(O)=O)C(O)C)=O)C)=O)CC(C)C)=O)C(O)C)=O)=O)CCC(=O)N)=O)CCCCN)=O)C(C)C)=O)CC=2C=CC(=CC2)O)=O)CCCNC(=N)N
Compound: N-oleoyl-L-isoleucine
SMILES: C(\CCCCCCCC(=O)N[C@H](C(O)=O)[C@H](CC)C)=C\CCCCCCCC
Compound: pivaloyl-CoA(4-)
SMILES: [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(C(C)(C)C)=O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O
Compound: N-oleoyl-L-glutamic acid
SMILES: C(\CCCCCCCC(=O)N[C@H](C(O)=O)CCC(=O)O)=C\CCCCCCCC
Compound: Asn-Pro-Val-Val-His-Phe-Phe-Lys-Asn-Ile-Val-Thr-Pro-Arg-Thr-Pro-Pro-Pro-Ser
SMILES: C(C(=O)N)[C@@H](C(=O)N1[C@H](C(=O)N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@@H](CC(=O)N)C(N[C@H](C(N[C@H](C(N[C@H](C(N2[C@@H](CCC2)C(=O)N[C@H](C(N[C@H](C(N3[C@@H](CCC3)C(=O)N4[C@@H](CCC4)C(=O)N5[C@@H](CCC5)C(=O)N[C@H](C(=O)O)CO)=O)C(O)C)=O)CCCNC(=N)N)=O)C(O)C)=O)C(C)C)=O)C(CC)C)=O)=O)CCCCN)=O)CC=6C=CC=CC6)=O)CC=7C=CC=CC7)=O)CC=8N=CNC8)=O)C(C)C)=O)C(C)C)CCC1)N
Compound: (S)-haloxyfop(1-)
SMILES: C=1(N=CC(=CC1Cl)C(F)(F)F)OC2=CC=C(O[C@H](C([O-])=O)C)C=C2
Compound: methyl 2-(4-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propanoate
SMILES: C=1(N=CC(=CC1Cl)C(F)(F)F)OC2=CC=C(OC(C(OC)=O)C)C=C2
Compound: N-(2-oxindole-3-acetyl)-L-aspartic acid
SMILES: C(N[C@H](C(O)=O)CC(=O)O)(=O)CC1C(=O)NC2=C1C=CC=C2
Compound: 1beta-hydroxydeoxycholic acid
SMILES: [C@@H]1([C@@]2([C@]3(C[C@@H]([C@]4([C@]([C@@]3(CC[C@@]2(C[C@@H](C1)O)[H])[H])(CC[C@]4([H])[C@@H](CCC(O)=O)C)[H])C)O)[H])C)O
Compound: alpha-D-Glcp-(1->4)-alpha-D-Galp-(1->4)-beta-D-GlcpA-(1->4)-beta-D-GlcpO[CH2]5NH2
SMILES: [C@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O[C@@H]2[C@@H]([C@H]([C@H](O[C@@H]2CO)O[C@H]3[C@@H]([C@H]([C@@H](O[C@@H]3C(O)=O)O[C@H]4[C@@H]([C@H]([C@@H](O[C@@H]4CO)OCCCCCN)O)O)O)O)O)O
Compound: beta-D-GlcpA-(1->4)-beta-D-Glcp-(1->3)-beta-D-GlcpA-(1->4)-beta-D-GlcpOCH2CH2N3
SMILES: [C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)C(O)=O)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H](O[C@@H]2CO)O[C@@H]3[C@H]([C@@H](O[C@@H]([C@H]3O)C(O)=O)O[C@H]4[C@@H]([C@H]([C@@H](O[C@@H]4CO)OCCN=[N+]=[N-])O)O)O)O)O
Compound: 2-((5-(hydroxyamino)furan-2-yl)methylene)hydrazinecarboxamide
SMILES: C=1(NO)OC(C(=NNC(=O)N)[H])=CC1
Compound: beta-D-Galp-(1->4)-beta-D-Glcp-(1->6)-[beta-D-Glcp-(1->4)]-beta-D-GlcpNAcOCH2CH2N3
SMILES: [C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H](O[C@@H]2CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O)O)OCCN=[N+]=[N-])NC(=O)C)O
Compound: haloxyfop-P-methyl
SMILES: C=1(N=CC(=CC1Cl)C(F)(F)F)OC2=CC=C(O[C@@H](C(OC)=O)C)C=C2
Compound: (S)-all-trans-4-hydroxyretinoic acid
SMILES: C=1(C(CC[C@@H](C1C)O)(C)C)/C=C/C(=C/C=C/C(=C/C(O)=O)/C)/C
Compound: (S)-haloxyfop-methyl
SMILES: C=1(N=CC(=CC1Cl)C(F)(F)F)OC2=CC=C(O[C@H](C(OC)=O)C)C=C2
Compound: (R)-laudanosine
SMILES: N1([C@@H](C2=C(CC1)C=C(C(=C2)OC)OC)CC3=CC=C(C(=C3)OC)OC)C
Compound: (R)-tetrahydropapaverine
SMILES: N1[C@@H](C2=C(CC1)C=C(C(=C2)OC)OC)CC3=CC=C(C(=C3)OC)OC
Compound: 2-ethoxyethyl 2-(4-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propanoate
SMILES: C=1(N=CC(=CC1Cl)C(F)(F)F)OC2=CC=C(OC(C(OCCOCC)=O)C)C=C2
Compound: haloxyfop-P-etotyl
SMILES: C=1(N=CC(=CC1Cl)C(F)(F)F)OC2=CC=C(O[C@@H](C(OCCOCC)=O)C)C=C2
Compound: (S)-haloxyfop-etotyl
SMILES: C=1(N=CC(=CC1Cl)C(F)(F)F)OC2=CC=C(O[C@H](C(OCCOCC)=O)C)C=C2
Compound: alpha-D-Galp-(1->4)-beta-D-GlcpA-(1->4)-beta-D-Glcp-(1->4)-alpha-D-GlcpO[CH2]5NH2
SMILES: O[C@@H]1[C@@H]([C@H]([C@H](O[C@@H]1CO)O[C@H]2[C@@H]([C@H]([C@@H](O[C@@H]2C(O)=O)O[C@H]3[C@@H]([C@H]([C@@H](O[C@@H]3CO)O[C@H]4[C@@H]([C@H]([C@H](O[C@@H]4CO)OCCCCCN)O)O)O)O)O)O)O)O
Compound: beta-D-GlcpA-(1->4)-beta-D-Glcp-(1->4)-alpha-D-Glcp-(1->4)-alpha-D-GalpO[CH2]5NH2
SMILES: O[C@H]1[C@@H]([C@H]([C@@H](O[C@@H]1C(O)=O)O[C@H]2[C@@H]([C@H]([C@@H](O[C@@H]2CO)O[C@H]3[C@@H]([C@H]([C@H](O[C@@H]3CO)O[C@@H]4[C@@H]([C@H]([C@H](O[C@@H]4CO)OCCCCCN)O)O)O)O)O)O)O)O
Compound: 2-O-[alpha-D-glucosyl-(1->6)-alpha-D-glucosyl]-D-glycerate
SMILES: [C@@H]1(O)[C@@H](CO[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O[C@@H]([C@@H]([C@H]1O)O)O[C@@H](C(=O)[O-])CO
Compound: 2-O-[6-O-octanoyl-alpha-D-glucosyl-(1->6)-alpha-D-glucosyl]-D-glycerate
SMILES: [C@@H]1(O)[C@@H](CO[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(CCCCCCC)=O)O)O)O)O[C@@H]([C@@H]([C@H]1O)O)O[C@@H](C(=O)[O-])CO
Compound: beta-D-Glcp-(1->4)-alpha-D-Glcp-(1->4)-alpha-D-Galp-(1->4)-beta-D-GlcpAO[CH2]5NH2
SMILES: O[C@H]1[C@@H]([C@H]([C@@H](O[C@@H]1CO)O[C@H]2[C@@H]([C@H]([C@H](O[C@@H]2CO)O[C@@H]3[C@@H]([C@H]([C@H](O[C@@H]3CO)O[C@H]4[C@@H]([C@H]([C@@H](O[C@@H]4C(O)=O)OCCCCCN)O)O)O)O)O)O)O)O
Compound: beta-D-GlcpA-(1->4)-beta-D-Glcp-(1->4)-alpha-D-Glcp-(1->4)-alpha-D-GalpO[CH2]2NH2
SMILES: [C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)C(O)=O)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H](O[C@@H]2CO)O[C@H]3[C@@H]([C@H]([C@H](O[C@@H]3CO)O[C@@H]4[C@@H]([C@H]([C@H](O[C@@H]4CO)OCCN)O)O)O)O)O)O
Compound: 5-phospho-D-xylonic acid
SMILES: O(C[C@H]([C@@H]([C@H](C(O)=O)O)O)O)P(O)(=O)O
Compound: alpha-D-Glcp-(1->4)-alpha-D-GalpO[CH2]2NH2
SMILES: O[C@H]1[C@@H]([C@H]([C@H](O[C@@H]1CO)O[C@@H]2[C@@H]([C@H]([C@H](O[C@@H]2CO)OCCN)O)O)O)O
Compound: alpha-D-Glcp-(1->4)-alpha-D-Galp-(1->4)-beta-D-GlcpA-(1->4)-beta-D-GlcpOCH2CH2NH2
SMILES: [C@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O[C@@H]2[C@@H]([C@H]([C@H](O[C@@H]2CO)O[C@H]3[C@@H]([C@H]([C@@H](O[C@@H]3C(O)=O)O[C@H]4[C@@H]([C@H]([C@@H](O[C@@H]4CO)OCCN)O)O)O)O)O)O
Compound: 5-phospho-D-xylonate (3-)
SMILES: O(C[C@H]([C@@H]([C@H](C([O-])=O)O)O)O)P([O-])(=O)[O-]
Compound: D-xylono-1,4-lactone-5-phosphate
SMILES: O1[C@@H]([C@@H]([C@H](C1=O)O)O)COP(O)(=O)O
Compound: D-xylono-1,4-lactone-5-phosphate(2-)
SMILES: O1[C@@H]([C@@H]([C@H](C1=O)O)O)COP([O-])(=O)[O-]
Compound: L-arabino-1,4-lactone-5-phosphate
SMILES: O1[C@H]([C@@H]([C@H](C1=O)O)O)COP(O)(=O)O
Compound: L-arabino-1,4-lactone-5-phosphate(2-)
SMILES: O1[C@H]([C@@H]([C@H](C1=O)O)O)COP([O-])(=O)[O-]
Compound: 5-phospho-L-arabinonic acid
SMILES: O(C[C@@H]([C@@H]([C@H](C(O)=O)O)O)O)P(O)(=O)O
Compound: Ac-Tyr-Val-Ala-Asp-7-amino-4-trifluoromethylcoumarin
SMILES: C(=O)([C@@H](NC(=O)[C@@H](NC(=O)C)CC1=CC=C(C=C1)O)C(C)C)N[C@H](C(=O)N[C@H](C(=O)NC=2C=C3OC(C=C(C3=CC2)C(F)(F)F)=O)CC(=O)O)C
Compound: 5-phospho-L-arabinonate(3-)
SMILES: O(C[C@@H]([C@@H]([C@H](C([O-])=O)O)O)O)P([O-])(=O)[O-]
Compound: (22E)-3-oxochola-4,22-dien-24-oyl-CoA(4-)
SMILES: C(/C=C/[C@]([C@@]1([C@]2(CC[C@@]3([C@]4(CCC(C=C4CC[C@]3([C@@]2(CC1)[H])[H])=O)C)[H])C)[H])(C)[H])(=O)SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]5O[C@@H](N6C7=C(C(=NC=N7)N)N=C6)[C@@H]([C@@H]5OP([O-])([O-])=O)O)(=O)[O-])(=O)[O-])(C)C)O)=O
Compound: beta-D-Glcp-(1->4)-alpha-D-GlcpOCH2CH2NH2
SMILES: [C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O[C@H]2[C@@H]([C@H]([C@H](O[C@@H]2CO)OCCN)O)O
Compound: beta-D-Glcp-(1->4)-alpha-D-Glcp-(1->4)-alpha-D-GalpOCH2CH2NH2
SMILES: [C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O[C@H]2[C@@H]([C@H]([C@H](O[C@@H]2CO)O[C@@H]3[C@@H]([C@H]([C@H](O[C@@H]3CO)OCCN)O)O)O)O
Compound: L-alpha-phenylglycine zwitterion
SMILES: C(=O)([C@@H]([NH3+])C=1C=CC=CC1)[O-]
Compound: N-acetyl-L-alpha-phenylglycinate
SMILES: C(=O)([C@@H](NC(=O)C)C=1C=CC=CC1)[O-]
Compound: (9R,10S)-dihydroxyoctadecanoic acid
SMILES: C(CCCCCCC[C@H]([C@H](CCCCCCCC)O)O)(=O)O
Compound: 24-epi-cathasterone-22-O-sulfate
SMILES: C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(CC([C@]2(C[C@H](C1)O)[H])=O)[H])(CC[C@@]4([C@@H]([C@H](C[C@@H](C(C)C)C)OS(O)(=O)=O)C)[H])[H])C)[H])C
Compound: 26,27-dehydrozymosterol
SMILES: C1[C@@]2(C=3CC[C@]4([C@](C3CC[C@]2(C[C@H](C1)O)[H])(CC[C@@]4([C@@H](CCC=C5CC5)C)[H])[H])C)C
Compound: S-(6-methylthiohexylhydroximoyl)glutathione
SMILES: S(C[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O)C(=NO)CCCCCSC
Compound: 2,5-dihydroxybenzoic acid 5-O-beta-D-glucoside
SMILES: O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=CC(=C(O)C=C2)C(O)=O)CO
Compound: 1,2-dihexadecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol-3'-phosphate)
SMILES: [C@@H](OC(CCCCCCCCCCCCCCC)=O)(COC(CCCCCCCCCCCCCCC)=O)COP(=O)(OC[C@H](COP(=O)(O)O)O)O
Compound: 1-naphthyl beta-D-glucoside
SMILES: O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC=2C=3C(C=CC2)=CC=CC3)CO
Compound: beta-D-Glcp-(1->4)-beta-D-Glcp-(1->4)-alpha-D-Glcp-(1->4)-alpha-D-GalpOCH2CH2NH2
SMILES: [C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O[C@H]3[C@@H]([C@H]([C@H](O[C@@H]3CO)O[C@@H]4[C@@H]([C@H]([C@H](O[C@@H]4CO)OCCN)O)O)O)O
Compound: S-(4-hydroxy-1-oxononan-3-yl)cysteinylglycine
SMILES: S(C(C(O)CCCCC)CC=O)CC(N)C(=O)NCC(O)=O
Compound: quercetin 3-beta-gentiobioside
SMILES: O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(O)=C(O)C=C4)CO[C@@]5(O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)CO)[H]
Compound: alpha-D-Galp-(1->4)-beta-D-GlcpA-(1->4)-beta-D-Glcp-(1->4)-alpha-D-Glcp-(1->4)-alpha-D-GalpOCH2CH2NH2
SMILES: [C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(O)=O)O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)O)O)O)O[C@H]4[C@@H]([C@H]([C@H](O[C@@H]4CO)O[C@@H]5[C@@H]([C@H]([C@H](O[C@@H]5CO)OCCN)O)O)O)O
Compound: quercetin 3-beta-gentiotrioside
SMILES: O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(O)=C(O)C=C4)CO[C@@]5(O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)CO[C@@]6(O[C@@H]([C@@H](O)[C@H](O)[C@H]6O)CO)[H])[H]
Compound: alpha-D-Glcp-(1->4)-alpha-D-Galp-(1->4)-beta-D-GlcpA-(1->4)-beta-D-Glcp-(1->4)-alpha-D-Glcp-(1->4)-alpha-D-GalpOCH2CH2NH2
SMILES: [C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(O)=O)O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O)O)O)O)O[C@H]5[C@@H]([C@H]([C@H](O[C@@H]5CO)O[C@@H]6[C@@H]([C@H]([C@H](O[C@@H]6CO)OCCN)O)O)O)O
Compound: 3-[(1Z,4R)-4-hydroxycyclohex-2-en-1-ylidene]pyruvate
SMILES: [C@@H]1(C=C/C(/CC1)=C\C(=O)C(=O)[O-])O
Compound: 3-[(1R,4R)-4-hydroxycyclohex-2-en-1-yl]pyruvate
SMILES: [C@@H]1(C=C[C@H](CC1)CC(=O)C(=O)[O-])O
Compound: 3-[(1S,4R)-4-hydroxycyclohex-2-en-1-yl]pyruvate
SMILES: [C@@H]1(C=C[C@@H](CC1)CC(=O)C(=O)[O-])O
Compound: kaempferol 3-beta-gentiobioside
SMILES: O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC=C(O)C=C4)CO[C@@]5(O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)CO)[H]
Compound: 6C-glucosyl-2-hydroxynaringenin
SMILES: O1[C@]([C@H](O)[C@@H](O)[C@H](O)[C@H]1CO)(C2=C(O)C(=C(O)C=C2O)C(=O)CC(=O)C3=CC=C(O)C=C3)[H]
Compound: 1-oleoyl-2-[(3E)-hexadecenoyl]-sn-glycero-3-phosphoglycerol
SMILES: C(OP(=O)(OCC(CO)O)O)[C@@H](COC(CCCCCCC/C=C\CCCCCCCC)=O)OC(C/C=C/CCCCCCCCCCCC)=O
Compound: 1-linoleoyl-2-[(3E)-hexadecenoyl]-sn-glycero-3-phosphoglycerol
SMILES: C(OP(=O)(OCC(CO)O)O)[C@@H](COC(CCCCCCC/C=C\C/C=C\CCCCC)=O)OC(C/C=C/CCCCCCCCCCCC)=O