MonarchInit/C3PO huggingface dataset:
Compound: papulacandin D
SMILES: CC[C@H](C)CC\C=C\C=C(/C)[C@@H](O)C\C=C\C=C\C(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@]2(OCc3cc(O)cc(O)c23)[C@@H]1O
Compound: 3-phenoxybenzoic acid
SMILES: OC(=O)c1cccc(Oc2ccccc2)c1
Compound: 4-phenoxybenzoic acid
SMILES: OC(=O)c1ccc(Oc2ccccc2)cc1
Compound: impatienol
SMILES: CC(C1=C(O)C(=O)c2ccccc2C1=O)C1=C(O)C(=O)c2ccccc2C1=O
Compound: impatienol(2-)
SMILES: CC(C1=C([O-])C(=O)c2ccccc2C1=O)C1=C([O-])C(=O)c2ccccc2C1=O
Compound: 2-phenoxybenzoic acid
SMILES: OC(=O)c1ccccc1Oc1ccccc1
Compound: (4Z,7Z,10Z,13Z,15E,19Z)-17-hydroxydocosahexaenoic acid
SMILES: OC(CC/C=C\C/C=C\C/C=C\C/C=C\C=C\C(C/C=C\CC)O)=O
Compound: 1-deoxycapsidiol
SMILES: C[C@@H]1[C@H](O)CCC2=CC[C@H](C[C@]12C)C(C)=C
Compound: 13-HODE
SMILES: C(CCCCCCC/C=C\C=C\C(CCCCC)O)(=O)O
Compound: 10-HDoHE
SMILES: CC\C=C/C\C=C/C\C=C/C=C/C(O)C\C=C/C\C=C/CCC(O)=O
Compound: 13-HOTrE
SMILES: CC\C=C/CC(O)\C=C\C=C/CCCCCCCC(O)=O
Compound: 3-deoxycapsidiol
SMILES: C[C@@H]1CC[C@@H](O)C2=CC[C@H](C[C@]12C)C(C)=C
Compound: 8-HETE
SMILES: CCCCC\C=C/C\C=C/C=C/C(O)C\C=C/CCCC(O)=O
Compound: 15-HETrE
SMILES: CCCCCC(O)\C=C\C=C/C\C=C/CCCCCCC(O)=O
Compound: 12-HEPE
SMILES: C(\CC)=C\C/C=C\CC(/C=C/C=C\C/C=C\CCCC(=O)O)O
Compound: (3R,4R)-7,2'-dihydroxy-4'-methoxyisoflavanol
SMILES: COc1ccc([C@@H]2COc3cc(O)ccc3[C@@H]2O)c(O)c1
Compound: 14-HDoHE
SMILES: C(C(O)=O)C/C=C\C/C=C\C\C=C/C=C/C(C/C=C\C/C=C\CC)O
Compound: (3R)-7,2'-dihydroxy-4'-methoxyisoflavanol 4-oxonium cation
SMILES: COc1ccc([C@@H]2COc3cc(O)ccc3C2[OH2+])c(O)c1
Compound: cyanidin 3-O-[6-O-(4-O-beta-D-glucosyl-p-coumaroyl)-2-O-(2-O-sinapoyl-beta-D-xylosyl)-beta-D-glucosyl]-5-O-(6-O-malonyl-beta-D-glucoside)(1-)
SMILES: COc1cc(\C=C\C(=O)O[C@@H]2[C@@H](O)[C@H](O)CO[C@H]2O[C@@H]2[C@@H](O)[C@H](O)[C@@H](COC(=O)\C=C\c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)O[C@H]2Oc2cc3c(O[C@@H]4O[C@H](COC(=O)CC([O-])=O)[C@@H](O)[C@H](O)[C@H]4O)cc([O-])cc3[o+]c2-c2ccc(O)c(O)c2)cc(OC)c1O
Compound: 2-dimethylaminoethylphosphonic acid
SMILES: CN(C)CCP(O)(O)=O
Compound: cyanidin 3-O-[6-O-(4-O-beta-D-glucosyl-p-coumaroyl)-2-O-(beta-D-xylosyl)-beta-D-glucosyl]-5-O-(6-O-malonyl-beta-D-glucoside)(1-)
SMILES: OC[C@H]1O[C@@H](Oc2ccc(\C=C\C(=O)OC[C@H]3O[C@@H](Oc4cc5c(O[C@@H]6O[C@H](COC(=O)CC([O-])=O)[C@@H](O)[C@H](O)[C@H]6O)cc([O-])cc5[o+]c4-c4ccc(O)c(O)c4)[C@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@@H]3O)cc2)[C@H](O)[C@@H](O)[C@@H]1O
Compound: 9-HODE
SMILES: CCCCC\C=C/C=C/C(O)CCCCCCCC(O)=O
Compound: 7,2'-dihydroxy-4'-methoxyisoflavan-4-ylium cation
SMILES: COc1ccc([C@@H]2COc3cc(O)ccc3[CH+]2)c(O)c1
Compound: (4Z,7Z,10Z,13Z,16Z)-19,20-epoxydocosapentaenoic acid
SMILES: C(C(O)=O)C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC1C(CC)O1
Compound: 7,2'-dihydroxy-4'-methoxyisoflavan quinonemethide
SMILES: COc1ccc([C@@H]2COC3=CC(=O)C=CC3=C2)c(O)c1
Compound: 19,20-DiHDPA
SMILES: CCC(O)C(O)C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(O)=O
Compound: 11-oxo-ent-cassa-12,15-dien-3alpha-ol
SMILES: [H][C@]12CC[C@]3([H])C(C)(C)[C@H](O)CC[C@@]3(C)[C@]1([H])C(=O)C=C(C=C)[C@H]2C
Compound: N-Ethyl-N-methyl-4-(trifluoromethyl)-2-(3,4-dimethoxyphenyl)benzamide
SMILES: CCN(C)C(=O)c1ccc(cc1-c1ccc(OC)c(OC)c1)C(F)(F)F
Compound: ent-cassa-12,15-dien-3beta-ol
SMILES: [H][C@]12CC[C@]3([H])C(C)(C)[C@H](O)CC[C@@]3(C)[C@]1([H])CC=C(C=C)[C@H]2C
Compound: 11-oxo-ent-cassa-12,15-dien-2beta,3beta-diol
SMILES: [H][C@]12CC[C@]3([H])C(C)(C)[C@H](O)[C@H](O)C[C@@]3(C)[C@]1([H])C(=O)C=C(C=C)[C@H]2C
Compound: 9,10-DiHOME
SMILES: CCCCC\C=C/CC(O)C(O)CCCCCCCC(O)=O
Compound: (+)-phytocassane A
SMILES: C1[C@H](C(C([C@]2([H])[C@]1(C)[C@@]3(C(C=C([C@H]([C@]3(CC2)[H])C)C=C)=O)[H])(C)C)=O)O
Compound: 12,13-DiHOME
SMILES: CCCCCC(O)C(O)C\C=C/CCCCCCCC(O)=O
Compound: (+)-phytocassane B
SMILES: [C@@H]1([C@H]([C@H](C([C@]2([H])[C@]1(C)[C@@]3(C(C=C([C@H]([C@]3(CC2)[H])C)C=C)=O)[H])(C)C)O)O)O
Compound: (+)-phytocassane C
SMILES: [C@@H]1(C[C@H](C([C@]2([H])[C@]1(C)[C@@]3(C(C=C([C@H]([C@]3(CC2)[H])C)C=C)=O)[H])(C)C)O)O
Compound: (+)-phytocassane D
SMILES: C1C([C@H](C([C@]2([H])[C@]1(C)[C@@]3(C(C=C([C@H]([C@]3(CC2)[H])C)C=C)=O)[H])(C)C)O)=O
Compound: (2S)-versicolorone(2-)
SMILES: CC(=O)CC[C@H](CO)c1c([O-])cc2C(=O)c3cc([O-])cc(O)c3C(=O)c2c1O
Compound: (2S,3S)-versiconal hemiacetal acetate
SMILES: CC(=O)OCC[C@@H]1[C@@H](O)Oc2cc3C(=O)c4cc(O)cc(O)c4C(=O)c3c(O)c12
Compound: (2S-3S)-versiconal hemiacetal
SMILES: OCC[C@@H]1[C@@H](O)Oc2cc3C(=O)c4cc(O)cc(O)c4C(=O)c3c(O)c12
Compound: (3S)-versiconol acetate(1-)
SMILES: CC(=O)OCC[C@H](CO)c1c([O-])cc2C(=O)c3cc(O)cc(O)c3C(=O)c2c1O
Compound: versicolorin B
SMILES: [H][C@]12OCC[C@@]1([H])c1c(O)c3C(=O)c4c(O)cc(O)cc4C(=O)c3cc1O2
Compound: (+)-phytocassane E
SMILES: [C@@H]1(CC(C([C@]2([H])[C@]1(C)[C@@]3(C(C=C([C@H]([C@]3(CC2)[H])C)C=C)=O)[H])(C)C)=O)O
Compound: versicolorin A
SMILES: [H][C@]12OC=C[C@@]1([H])c1c(O)c3C(=O)c4c(O)cc(O)cc4C(=O)c3cc1O2
Compound: dihydrosterigmatocystin
SMILES: [H][C@]12OCC[C@@]1([H])c1c(O2)cc(OC)c2c1oc1cccc(O)c1c2=O
Compound: 8-O-methyldihydrosterigmatocystin
SMILES: [H][C@]12OCC[C@@]1([H])c1c(O2)cc(OC)c2c1oc1cccc(OC)c1c2=O
Compound: 11-hydroxy-O-methyldihydrosterigmatocystin
SMILES: [H][C@]12OCC[C@@]1([H])c1c(O2)cc(OC)c2c1oc1c(O)ccc(OC)c1c2=O
Compound: N-Ethylglycocyamine
SMILES: CC\N=C\[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
Compound: 11-hydroxy-O-methylsterigmatocystin
SMILES: [H][C@]12OC=C[C@@]1([H])c1c(O2)cc(OC)c2c1oc1c(O)ccc(OC)c1c2=O
Compound: (3S)-versiconol acetate
SMILES: CC(=O)OCC[C@H](CO)c1c(O)cc2C(=O)c3cc(O)cc(O)c3C(=O)c2c1O
Compound: 1-lauroyl-sn-glycerol 3-phosphate(2-)
SMILES: C(CCCCCCCC)CCC(OC[C@H](COP([O-])(=O)[O-])O)=O
Compound: 1-myristoyl-sn-glycerol 3-phosphate(2-)
SMILES: [O-]P(=O)(OC[C@@H](COC(=O)CCCCCCCCCCCCC)O)[O-]
Compound: 4-phospho-3-deoxy-D-manno-oct-2-ulosonic acid
SMILES: OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](CC(=O)C(O)=O)OP(O)(O)=O
Compound: bacilysin
SMILES: C[C@H](N)C(=O)N[C@@H](C[C@@H]1CCC(=O)[C@@H]2O[C@H]12)C(O)=O
Compound: hexatriacontane
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
Compound: O-oleoylcarnitine
SMILES: CCCCCCCC\C=C/CCCCCCCC(=O)OC(CC([O-])=O)C[N+](C)(C)C
Compound: pomalidomide
SMILES: Nc1cccc2C(=O)N(C3CCC(=O)NC3=O)C(=O)c12
Compound: 10-hydroxy-(2E,8E)-decadien-4-ynoic acid
SMILES: OC\C=C\CCC#C\C=C\C(O)=O
Compound: (2R)-dihomocitric acid
SMILES: OC(=O)CCC[C@@](O)(CC(O)=O)C(O)=O
Compound: cyanidin 3-O-[6-O-(4-O-beta-D-glucosyl-p-coumaroyl)-2-O-(2-O-sinapoyl-beta-D-xylosyl)-beta-D-glucosyl]-5-O-(6-O-malonyl-beta-D-glucoside)
SMILES: COc1cc(\C=C\C(=O)O[C@H]2[C@@H](OC[C@@H](O)[C@@H]2O)O[C@@H]2[C@@H](O)[C@H](O)[C@@H](COC(=O)\C=C\c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)O[C@H]2Oc2cc3c(O[C@@H]4O[C@H](COC(=O)CC(O)=O)[C@@H](O)[C@H](O)[C@H]4O)cc(O)cc3[o+]c2-c2ccc(O)c(O)c2)cc(OC)c1O
Compound: (2R)-dihomocitrate(3-)
SMILES: O[C@](CCCC([O-])=O)(CC([O-])=O)C([O-])=O
Compound: (2R)-trihomocitric acid
SMILES: OC(=O)CCCC[C@@](O)(CC(O)=O)C(O)=O
Compound: (2R)-trihomocitrate(3-)
SMILES: O[C@](CCCCC([O-])=O)(CC([O-])=O)C([O-])=O
Compound: N-Ethylmaleimide-S-glutathione
SMILES: N[C@@H](CCC(=O)N[C@@H](CSCCN1C(=O)C=CC1=O)C(=O)NCC(O)=O)C(O)=O
Compound: 2-oxopimelic acid
SMILES: OC(=O)CCCCC(=O)C(O)=O
Compound: 2-oxopimelate(2-)
SMILES: [O-]C(=O)CCCCC(=O)C([O-])=O
Compound: 1,3-dimethyl-2-[(2-oxopropyl)thio]imidazolium chloride
SMILES: [Cl-].CC(=O)CSc1n(C)cc[n+]1C
Compound: Boc-DON-Gln-Ile-Val-OMe
SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(=O)C=[N+]=[N-])NC(=O)OC(C)(C)C)C(=O)N[C@@H](C(C)C)C(=O)OC
Compound: cyanidin 3-O-[6-O-(4-O-beta-D-glucosyl-p-coumaroyl)-2-O-(beta-D-xylosyl)-beta-D-glucosyl]-5-O-(6-O-malonyl-beta-D-glucoside)
SMILES: OC[C@H]1O[C@@H](Oc2ccc(\C=C\C(=O)OC[C@H]3O[C@@H](Oc4cc5c(O[C@@H]6O[C@H](COC(=O)CC(O)=O)[C@@H](O)[C@H](O)[C@H]6O)cc(O)cc5[o+]c4-c4ccc(O)c(O)c4)[C@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@@H]3O)cc2)[C@H](O)[C@@H](O)[C@@H]1O
Compound: bedaquiline(2+)
SMILES: COc1[nH+]c2ccc(Br)cc2cc1[C@@H](c1ccccc1)[C@@](O)(CC[NH+](C)C)c1cccc2ccccc12
Compound: (2S)-versicolorone
SMILES: CC(=O)CC[C@H](CO)c1c(O)cc2C(=O)c3cc(O)cc(O)c3C(=O)c2c1O
Compound: cis-dihomoaconitic acid
SMILES: OC(=O)CCC\C(=C\C(O)=O)C(O)=O
Compound: cis-dihomoaconitate(3-)
SMILES: [O-]C(=O)CCC\C(=C\C([O-])=O)C([O-])=O
Compound: cis-trihomoaconitic acid
SMILES: OC(=O)CCCC\C(=C\C(O)=O)C(O)=O
Compound: cis-trihomoaconitate(3-)
SMILES: [O-]C(=O)CCCC\C(=C\C([O-])=O)C([O-])=O
Compound: (-)-threo-isodihomocitric acid
SMILES: O[C@H]([C@H](CCCC(O)=O)C(O)=O)C(O)=O
Compound: O-linoelaidylcarnitine
SMILES: CCCCC\C=C\C\C=C\CCCCCCCC(=O)OC(CC([O-])=O)C[N+](C)(C)C
Compound: 1,3-dimethyl-2-[(2-oxopropyl)thio]imidazolium
SMILES: CC(=O)CSc1n(C)cc[n+]1C
Compound: N-dodecanoylsphingosine 1-phosphate
SMILES: CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](COP(O)(O)=O)NC(=O)CCCCCCCCCCC
Compound: 4E,15Z-bilirubin IXa
SMILES: CC1=C(C=C)\C(NC1=O)=C\c1[nH]c(Cc2[nH]c(\C=C3NC(=O)C(C=C)=C\3C)c(C)c2CCC(O)=O)c(CCC(O)=O)c1C
Compound: (-)-threo-isodihomocitrate(3-)
SMILES: O[C@H]([C@H](CCCC([O-])=O)C([O-])=O)C([O-])=O
Compound: Phe-Phe
SMILES: N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(O)=O
Compound: 3beta,6beta-dihydroxy-5beta-cholan-24-oic acid
SMILES: [H][C@@]1(CC[C@@]2([H])[C@]3([H])C[C@@H](O)[C@]4([H])C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(O)=O
Compound: 3-amino-3-deoxy-D-glucopyranose
SMILES: N[C@@H]1[C@@H](O)C(O)O[C@H](CO)[C@H]1O
Compound: 3alpha,7beta-dihydroxy-5beta-cholest-24-en-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)CC\C=C(/C)C(O)=O
Compound: aldehydo-D-kanosamine(1+)
SMILES: [H]C(=O)[C@H](O)[C@@H]([NH3+])[C@H](O)[C@H](O)CO
Compound: 3-amino-3-deoxy-D-glucopyranose(1+)
SMILES: [NH3+][C@@H]1[C@@H](O)C(O)O[C@H](CO)[C@H]1O
Compound: sulfoglycochenodeoxycholic acid
SMILES: [H][C@@]12C[C@@H](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)CCC(=O)NCC(O)=O)OS(O)(=O)=O
Compound: phosphatidylserine O-18:0/0:0
SMILES: [H][C@@](O)(COCCCCCCCCCCCCCCCCCC)COP(O)(=O)OC[C@H](N)C(O)=O
Compound: N-formimidoyl-L-glutamic acid
SMILES: [H]C(=N)N[C@@H](CCC(O)=O)C(O)=O
Compound: 2-arachidonyl-sn-glycero-3-phosphoethanolamine
SMILES: CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)O[C@H](CO)COP(O)(=O)OCCN
Compound: lysophosphatidylethanolamine (20:4(8Z,11Z,14Z,17Z)/0:0)
SMILES: [H][C@@](O)(COC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC)COP(O)(=O)OCCN
Compound: 1-(hexadec-1-enyl)-2-hexadecanoyl-sn-glycero-3-phosphoethanolamine zwitterion
SMILES: [H][C@@](CO\C=C/CCCCCCCCCCCCCC)(COP([O-])(=O)OCC[NH3+])OC(=O)CCCCCCCCCCCCCCC
Compound: 1-hexadecyl-2-hexadecanoyl-sn-glycero-3-phosphocholine
SMILES: [H][C@@](COCCCCCCCCCCCCCCCC)(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC
Compound: (E)-hexadec-2-enoate
SMILES: CCCCCCCCCCCCC\C=C\C([O-])=O
Compound: lysophosphatidylethanolamine 0:0/20:4(8Z,11Z,14Z,17Z)
SMILES: [H][C@@](CO)(COP(O)(=O)OCCN)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC
Compound: lysophosphatidylethanolamine (22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0)
SMILES: [H][C@@](O)(COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COP(O)(=O)OCCN
Compound: 3-amino-3-deoxy-6-O-phosphono-D-glucopyranose(1-)
SMILES: [NH3+][C@@H]1[C@@H](O)C(O)O[C@H](COP([O-])([O-])=O)[C@H]1O
Compound: lysophosphatidylethanolamine (0:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))
SMILES: [H][C@@](CO)(COP(O)(=O)OCCN)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC
Compound: neosartoricin
SMILES: CC(=O)O[C@@H]1C(=O)c2c(O)c3c(O)cc(O)cc3c(CC=C(C)C)c2C[C@@]1(O)CC(=O)\C=C(\C)O
Compound: dibenzyl disulfide
SMILES: C(SSCc1ccccc1)c1ccccc1
Compound: 6-hydroxy-L-dopa
SMILES: N[C@@H](Cc1cc(O)c(O)cc1O)C(O)=O
Compound: bisphenol AF
SMILES: Oc1ccc(cc1)C(c1ccc(O)cc1)(C(F)(F)F)C(F)(F)F
Compound: kanamycin C(4+)
SMILES: [NH3+][C@H]1C[C@@H]([NH3+])[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H]([NH3+])[C@H]2O)[C@@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1[NH3+]
Compound: kanamycin X(3+)
SMILES: [NH3+][C@@H]1C[C@H]([NH3+])[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H]([NH3+])[C@H]1O
Compound: 2'-oxokanamycin(4+)
SMILES: [NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H]([NH3+])[C@H]3O)[C@H]2O)C(=O)[C@@H](O)[C@@H]1O
Compound: sphinga-4E,8E-dienine(1+)
SMILES: CCCCCCCCC\C=C\CC\C=C\[C@@H](O)[C@@H]([NH3+])CO
Compound: N-(pentadecanoyl)sphinganine-1-phosphocholine
SMILES: CCCCCCCCCCCCCCC[C@@H](O)[C@H](COP([O-])(=O)OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCC
Compound: tryprostatin B
SMILES: [H][C@@]12CCCN1C(=O)[C@H](Cc1c(CC=C(C)C)[nH]c3ccccc13)NC2=O
Compound: tryprostatin A
SMILES: [H][C@@]12CCCN1C(=O)[C@H](Cc1c(CC=C(C)C)[nH]c3cc(OC)ccc13)NC2=O
Compound: 6-hydroxytryprostatin B
SMILES: [H][C@@]12CCCN1C(=O)[C@H](Cc1c(CC=C(C)C)[nH]c3cc(O)ccc13)NC2=O
Compound: fumitremorgin C
SMILES: [H][C@@]12CCCN1C(=O)[C@]1([H])Cc3c([nH]c4cc(OC)ccc34)[C@H](C=C(C)C)N1C2=O
Compound: 12,13-dihydroxyfumitremorgin C
SMILES: [H][C@@]12CCCN1C(=O)[C@]1(O)[C@@H](O)c3c([nH]c4cc(OC)ccc34)[C@H](C=C(C)C)N1C2=O
Compound: verruculogen
SMILES: [H][C@@]12CCCN1C(=O)[C@]1(O)[C@@H](O)c3c4n([C@H](OOC(C)(C)C[C@]4([H])N1C2=O)C=C(C)C)c1cc(OC)ccc31
Compound: fumitremorgin A
SMILES: [H][C@@]12CCCN1C(=O)[C@]1(O)[C@@H](OCC=C(C)C)c3c4n([C@H](OOC(C)(C)C[C@]4([H])N1C2=O)C=C(C)C)c1cc(OC)ccc31
Compound: demethoxyfumitremorgin C
SMILES: [H][C@@]12CCCN1C(=O)[C@]1([H])Cc3c([nH]c4ccccc34)[C@H](C=C(C)C)N1C2=O
Compound: 2'-oxokanamycin
SMILES: NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)C(=O)[C@@H](O)[C@@H]1O
Compound: tert-butylglycine
SMILES: CC(C)(C)C(N)C(O)=O
Compound: beta-leucine
SMILES: CC(C)C(N)CC(O)=O
Compound: methyl benzoate
SMILES: COC(=O)c1ccccc1
Compound: kunzeaol
SMILES: CC(C)[C@H]1CC\C(C)=C\CC\C(C)=C\[C@@H]1O
Compound: 7,8-dihydroneopterin 2'-phosphate(2-)
SMILES: Nc1nc2NCC(=Nc2c(=O)[nH]1)[C@H](O)[C@@H](CO)OP([O-])([O-])=O
Compound: 4-(beta-D-ribofuranosyl)aminobenzene 5'-phosphate(2-)
SMILES: Nc1ccc(cc1)[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O
Compound: 11-trans-LTE4
SMILES: CCCCC\C=C/C\C=C\C=C\C=C\[C@@H](SC[C@H](N)C(O)=O)[C@@H](O)CCCC(O)=O
Compound: cobalt-precorrin-6B(7-)
SMILES: [H][C@]12[C@H](CC([O-])=O)[C@@](C)(CCC([O-])=O)C3=[N+]1[Co--]14N5C(=CC6=[N+]1C(C[C@@]1(C)C(CC([O-])=O)=C(CCC([O-])=O)C(C3)=[N+]41)=C(CCC([O-])=O)[C@]6(C)CC([O-])=O)[C@@H](CCC([O-])=O)[C@](C)(CC([O-])=O)[C@]25C
Compound: 6-tuliposide A
SMILES: OCCC(=C)C(=O)OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O
Compound: methyl (indol-3-yl)acetate
SMILES: COC(=O)Cc1c[nH]c2ccccc12
Compound: 12-HHTrE
SMILES: CCCCCC(O)\C=C\C=C\C\C=C\CCCC(O)=O
Compound: 7,8-dihydroneopterin 2'-phosphate
SMILES: Nc1nc2NCC(=Nc2c(=O)[nH]1)[C@H](O)[C@@H](CO)OP(O)(O)=O
Compound: 9-hydroxy-5E,7Z,11Z,14Z-eicosatetraenoic acid
SMILES: CCCCC\C=C/C\C=C/CC(O)\C=C/C=C/CCCC(O)=O
Compound: 9-HETE
SMILES: CCCCC\C=C/C\C=C/CC(O)\C=C\C=C/CCCC(O)=O
Compound: 4-(beta-D-ribofuranosyl)aminobenzene 5'-phosphate
SMILES: Nc1ccc(cc1)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O
Compound: 7,8-dihydromethanopterin(3-)
SMILES: C[C@@H](Nc1ccc(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)C1=Nc2c(N[C@H]1C)nc(N)[nH]c2=O
Compound: 15-epi-lipoxin A4
SMILES: CCCCC[C@@H](O)\C=C\C=C/C=C/C=C/[C@@H](O)[C@@H](O)CCCC(O)=O
Compound: lamellarin alpha 20-sulfate(1-)
SMILES: COc1ccc(cc1O)-c1c2c3cc(OC)c(OS([O-])(=O)=O)cc3oc(=O)c2n2ccc3cc(OC)c(OC)cc3c12
Compound: lamellarin alpha 20-hydrogen sulfate
SMILES: COc1ccc(cc1O)-c1c2c3cc(OC)c(OS(O)(=O)=O)cc3oc(=O)c2n2ccc3cc(OC)c(OC)cc3c12
Compound: 11-HDoHE
SMILES: CC\C=C/C\C=C/C\C=C/CC(O)\C=C\C=C/C\C=C/CCC(O)=O
Compound: 12-epi-leukotriene B4
SMILES: CCCCC\C=C/C[C@H](O)\C=C\C=C\C=C/[C@@H](O)CCCC(O)=O
Compound: kanamycin X
SMILES: N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O
Compound: sphinga-4E,8E-dienine
SMILES: CCCCCCCCC\C=C\CC\C=C\[C@@H](O)[C@@H](N)CO
Compound: 5-HEPE
SMILES: C(\CC)=C\C/C=C\C/C=C\C\C=C/C=C/C(CCCC(=O)O)O
Compound: 18-HEPE
SMILES: C(CC)(/C=C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O)O
Compound: 1-(hexadec-1-enyl)-2-hexadecanoyl-sn-glycero-3-phosphoethanolamine
SMILES: [H][C@@](CO\C=C/CCCCCCCCCCCCCC)(COP(O)(=O)OCCN)OC(=O)CCCCCCCCCCCCCCC
Compound: 13-hydroxy-6Z,9Z,11E-octadecatrienoic acid
SMILES: CCCCCC(O)\C=C\C=C/C\C=C/CCCCC(O)=O
Compound: N-Formyl-norleucyl-leucyl-phenylalanyl-methylester
SMILES: CCCCC(NC=O)C(=O)NC(CC(C)C)C(=O)NC(Cc1ccccc1)C(=O)OC
Compound: 2'-deoxynebularine
SMILES: OC[C@H]1O[C@H](C[C@@H]1O)n1cnc2cncnc12
Compound: dimethylindole red
SMILES: CN1c2ccccc2C(C)(C)\C1=C/C=C/c1cc[n+](CCCS([O-])(=O)=O)c2ccccc12
Compound: indole-1-acetic acid
SMILES: OC(=O)Cn1ccc2ccccc12
Compound: 13-oxo-9E,11E-ODE
SMILES: CCCCCC(=O)\C=C\C=C\CCCCCCCC(O)=O
Compound: L-alanyl-L-alanine
SMILES: C[C@H](N)C(=O)N[C@@H](C)C(O)=O
Compound: 1-methyl-2-hydroadenosine
SMILES: CN1CN=c2n(cnc2=C1N)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
Compound: 5-fluoroindole
SMILES: Fc1ccc2[nH]ccc2c1
Compound: ethyl sorbate
SMILES: [H]C(C)=CC([H])=CC(=O)OCC
Compound: 2-bromodecanoic acid
SMILES: OC(C(Br)CCCCCCCC)=O
Compound: 1-methyltryptophan
SMILES: Cn1cc(CC(N)C(O)=O)c2ccccc12
Compound: 6-methoxyquinoline
SMILES: COc1ccc2ncccc2c1
Compound: 1-tetradecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-)
SMILES: CCCCCCCCCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)OC[C@@H](O)CO
Compound: 1-octadecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-)
SMILES: CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)OC[C@@H](O)CO
Compound: 1-(9Z-octadecenoyl)-sn-glycero-3-phospho-(1'-sn-glycerol)(1-)
SMILES: CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)OC[C@@H](O)CO
Compound: 1,2-dipalmitoyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-)
SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@@H](O)CO)OC(=O)CCCCCCCCCCCCCCC
Compound: 2-hexadecanoyl-1-tetradecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-)
SMILES: CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC)COP([O-])(=O)OC[C@@H](O)CO
Compound: 2-hexadecanoyl-1-octadecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-)
SMILES: CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@@H](O)CO)OC(=O)CCCCCCCCCCCCCCC
Compound: 1-[(9Z)-octadec-9-enoyl]-2-hexadecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-)
SMILES: CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)COP([O-])(=O)OC[C@@H](O)CO
Compound: 1-hexadecanoyl-sn--glycero-3-phospho-D-myo-inositol(1-)
SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O
Compound: 1-hexadecanoyl-2-(5Z,8Z,11Z,14Z-icosatetraenoyl)-sn-glycero-3-phospho-D-myo-inositol(1-)
SMILES: [C@@H](OC(CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)(COC(=O)CCCCCCCCCCCCCCC)COP(O[C@H]1[C@@H]([C@H]([C@@H]([C@H]([C@H]1O)O)O)O)O)(=O)[O-]
Compound: 1,2-dihexadecanoyl-sn-glycero-3-phospho-D-myo-inositol(1-)
SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCC
Compound: 1-hexadecanoyl-2-octadecanoyl-sn-glycero-3-phospho-D-myo-inositol(1-)
SMILES: CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O
Compound: 1-hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phospho-D-myo-inositol(1-)
SMILES: [C@@H]1([C@@H]([C@@H]([C@@H]([C@H]([C@@H]1O)O)O)O)OP(OC[C@@H](COC(CCCCCCCCCCCCCCC)=O)OC(CCCCCCC/C=C\CCCCCCCC)=O)(=O)[O-])O
Compound: 1-hexadecanoyl-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phospho-D-myo-inositol(1-)
SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC
Compound: 1-hexadecanoyl-2-octadecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-)
SMILES: CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP([O-])(=O)OC[C@@H](O)CO
Compound: 1-hexadecanoyl-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phospho-(1'-sn-glycerol)(1-)
SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@@H](O)CO)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC
Compound: 1-palmitoyl-2-oleoyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-)
SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@@H](O)CO)OC(=O)CCCCCCC\C=C/CCCCCCCC
Compound: 9-oxo-ODE
SMILES: C(=C\C=C\C(CCCCCCCC(O)=O)=O)\CCCCC
Compound: 9-oxo-10E,12E-ODE
SMILES: CCCCC\C=C\C=C\C(=O)CCCCCCCC(O)=O
Compound: 15-oxoEDE
SMILES: CCCCCC(=O)\C=C\C=C/CCCCCCCCCC(O)=O
Compound: 1-octadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phospho-(1'-sn-glycerol)(1-)
SMILES: CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@@H](O)CO)OC(=O)CCCCCCC\C=C/CCCCCCCC
Compound: 15-HEDE
SMILES: CCCCCC(O)\C=C\C=C/CCCCCCCCCC(O)=O
Compound: agigenin
SMILES: [H][C@]12C[C@@]3([H])[C@]4([H])C[C@@H](O)[C@@]5([H])C[C@@H](O)[C@H](O)C[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@H](C)[C@@]1(CC[C@@H](C)CO1)O2
Compound: N-(D-glucopyranosyl)nicotinic acid
SMILES: OC[C@H]1OC([C@H](O)[C@@H](O)[C@@H]1O)[n+]1cccc(c1)C(O)=O
Compound: 17(18)-EpETE
SMILES: CCC1OC1C\C=C/C\C=C/C\C=C/C\C=C/CCCC(O)=O
Compound: (4Z,7Z,10Z,13Z,19Z)-16,17-epoxydocosapentaenoic acid
SMILES: C(C(O)=O)C/C=C\C/C=C\C/C=C\C/C=C\CC1C(C/C=C\CC)O1
Compound: 5-HETrE
SMILES: C(CCC(O)=O)C(/C=C/C=C\C/C=C\CCCCCCCC)O
Compound: 1-hexadecanoyl-2-octadecanoyl-sn-glycero-3-phosphate(2-)
SMILES: CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP([O-])([O-])=O
Compound: 1-hexadecanoyl-2-tetradecanoyl-sn-glycero-3-phosphate(2-)
SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])([O-])=O)OC(=O)CCCCCCCCCCCCC
Compound: 1,2-dihexadecanoyl-sn-glycerol-3-phosphate(2-)
SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])([O-])=O)OC(=O)CCCCCCCCCCCCCCC
Compound: 1-hexadecanoyl-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphate(2-)
SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])([O-])=O)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC
Compound: 1-hexadecanoyl-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phosphate(2-)
SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])([O-])=O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC
Compound: (5Z,8Z,11Z)-icosatrienoic acid
SMILES: CCCCCCCC\C=C/C\C=C/C\C=C/CCCC(O)=O
Compound: 8-HETrE
SMILES: CCCCC\C=C/C\C=C/C=C/C(O)CCCCCCC(O)=O
Compound: 5,15-DiHETE
SMILES: CCCCCC(O)\C=C\C=C/C\C=C/C=C/C(O)CCCC(O)=O
Compound: N-Glycosyl-L-asparagine
SMILES: [C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)NC(C[C@@H](C(O)=O)N)=O
Compound: 2-deoxyribose 5-triphosphate(4-)
SMILES: O[C@H]1C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)O1
Compound: 3''-deamino-3''-hydroxykanamycin B(4+)
SMILES: [NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@H]([NH3+])[C@@H](O)[C@@H]1O
Compound: 3''-deamino-3''-hydroxykanamycin C(3+)
SMILES: [NH3+][C@H]1C[C@@H]([NH3+])[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1[NH3+]
Compound: 3''-deamino-3''-hydroxykanamycin X(2+)
SMILES: [NH3+][C@H]1C[C@@H]([NH3+])[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
Compound: kanamycin D(3+)
SMILES: [NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
Compound: deoxybrevianamide E
SMILES: [H][C@@]12CCCN1C(=O)[C@H](Cc1c([nH]c3ccccc13)C(C)(C)C=C)NC2=O
Compound: chanoclavine-I(1+)
SMILES: C[NH2+][C@@H]1Cc2c[nH]c3cccc([C@H]1\C=C(/C)CO)c23
Compound: (7,8-dihydropterin-6-yl)methyl diphosphate(3-)
SMILES: Nc1nc2NCC(COP([O-])(=O)OP([O-])([O-])=O)=Nc2c(=O)[nH]1
Compound: N-[(7,8-dihydropterin-6-yl)methyl]-4-(beta-D-ribofuranosyl)aniline 5'-phosphate(2-)
SMILES: Nc1nc2NCC(CNc3ccc(cc3)[C@@H]3O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]3O)=Nc2c(=O)[nH]1
Compound: 1-(9Z-octadecenoyl)-sn-glycero-3-phospho-(1'-sn-glycerol)
SMILES: CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@@H](O)COP(O)(=O)OC[C@@H](O)CO
Compound: decylplastoquinone
SMILES: CCCCCCCCCCC1=CC(=O)C(C)=C(C)C1=O
Compound: N-tetradecanoylsphingosine 1-phosphate(2-)
SMILES: CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](COP([O-])([O-])=O)NC(=O)CCCCCCCCCCCCC
Compound: N-decanoylsphingosine
SMILES: CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO)NC(=O)CCCCCCCCC
Compound: N-dodecanoylsphingosine
SMILES: CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO)NC(=O)CCCCCCCCCCC
Compound: N-decanoylsphingosine 1-phosphate(2-)
SMILES: CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](COP([O-])([O-])=O)NC(=O)CCCCCCCCC
Compound: N-hexadecanoylsphingosine
SMILES: CCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)\C=C\CCCCCCCCCCCCC
Compound: N-dodecanoylsphingosine 1-phosphate(2-)
SMILES: CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](COP([O-])([O-])=O)NC(=O)CCCCCCCCCCC
Compound: N-octadecanoylsphingosine
SMILES: CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)\C=C\CCCCCCCCCCCCC
Compound: N-icosanoylsphingosine
SMILES: CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)\C=C\CCCCCCCCCCCCC
Compound: N-hexadecanoylsphingosine 1-phosphate(2-)
SMILES: CCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])([O-])=O)[C@H](O)\C=C\CCCCCCCCCCCCC
Compound: N-octadecanoylsphingosine 1-phosphate(2-)
SMILES: CCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])([O-])=O)[C@H](O)\C=C\CCCCCCCCCCCCC
Compound: N-tetracosanoylsphingosine
SMILES: CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)\C=C\CCCCCCCCCCCCC
Compound: N-docosanoylsphingosine
SMILES: CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)\C=C\CCCCCCCCCCCCC
Compound: N-eicosanoylsphingosine 1-phosphate(2-)
SMILES: CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])([O-])=O)[C@H](O)\C=C\CCCCCCCCCCCCC
Compound: N-hexacosanoylsphingosine
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)\C=C\CCCCCCCCCCCCC
Compound: N-docosanoylsphingosine-1-phosphate(2-)
SMILES: CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])([O-])=O)[C@H](O)\C=C\CCCCCCCCCCCCC
Compound: N-tetracosanoylsphingosine 1-phosphate(2-)
SMILES: CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])([O-])=O)[C@H](O)\C=C\CCCCCCCCCCCCC
Compound: N-hexacosanoylsphingosine 1-phosphate(2-)
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])([O-])=O)[C@H](O)\C=C\CCCCCCCCCCCCC
Compound: 3''-deamino-3''-hydroxykanamycin B
SMILES: NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@H](N)[C@@H](O)[C@@H]1O
Compound: dihydrourocanate
SMILES: [O-]C(=O)CCc1c[nH]cn1
Compound: 3''-deamino-3''-hydroxykanamycin X
SMILES: N[C@H]1C[C@@H](N)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
Compound: 3-hydroxybutyrylcarnitine
SMILES: CC(O)CC(=O)OC(CC([O-])=O)C[N+](C)(C)C
Compound: Ac-Gln-D-Phe-His-D-Pro
SMILES: CC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@@H]1C(O)=O
Compound: Ac-Gln-D-Phe-His-D-Pro-NH2
SMILES: CC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@@H]1C(N)=O
Compound: 1-hexadecanoyl-sn-glycero-3-phosphocholine
SMILES: [C@@H](COC(=O)CCCCCCCCCCCCCCC)(COP(OCC[N+](C)(C)C)(=O)[O-])O
Compound: 1,2-dihexadecanoyl-sn-glycero-3-phosphocholine
SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC
Compound: (-)-Acanthocarpan
SMILES: O[C@@]12COc3c4OCOc4ccc3[C@@H]1Oc1cc3OCOc3cc21
Compound: 1-hexadecanoyl-2-octadecanoyl-sn-glycero-3-phosphocholine
SMILES: [H][C@@](COC(=O)CCCCCCCCCCCCCCC)(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC
Compound: 1-hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine
SMILES: C(OP(=O)(OCC[N+](C)(C)C)[O-])[C@@H](COC(CCCCCCCCCCCCCCC)=O)OC(CCCCCCC/C=C\CCCCCCCC)=O
Compound: 1-hexadecanoyl-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphocholine
SMILES: C(C[N+](C)(C)C)OP(=O)([O-])OC[C@H](OC(CCCCCCC/C=C\C/C=C\CCCCC)=O)COC(=O)CCCCCCCCCCCCCCC
Compound: 1-palmitoyl-2-arachidonoyl-sn-glycero-3-phosphocholine
SMILES: C(C[N+](C)(C)C)OP(=O)([O-])OC[C@H](OC(CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)COC(=O)CCCCCCCCCCCCCCC
Compound: 1-hexadecanoyl-sn-glycero-3-phosphoethanolamine zwitterion
SMILES: [C@@H](COC(=O)CCCCCCCCCCCCCCC)(COP(OCC[NH3+])(=O)[O-])O
Compound: 1,2-dihexadecanoyl-sn-glycero-3-phosphoethanolamine zwitterion
SMILES: [C@](COC(=O)CCCCCCCCCCCCCCC)(OC(=O)CCCCCCCCCCCCCCC)([H])COP(OCC[NH3+])(=O)[O-]
Compound: 1-hexadecanoyl-2-octadecanoyl-sn-glycero-3-phosphoethanolamine zwitterion
SMILES: [H][C@@](COC(=O)CCCCCCCCCCCCCCC)(COP([O-])(=O)OCC[NH3+])OC(=O)CCCCCCCCCCCCCCCCC
Compound: 1-hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphoethanolamine zwitterion
SMILES: [H][C@@](COC(=O)CCCCCCCCCCCCCCC)(COP([O-])(=O)OCC[NH3+])OC(=O)CCCCCCC\C=C/CCCCCCCC
Compound: 1-hexadecanoyl-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphoethanolamine zwitterion
SMILES: [H][C@@](COC(=O)CCCCCCCCCCCCCCC)(COP([O-])(=O)OCC[NH3+])OC(=O)CCCCCCC\C=C/C\C=C/CCCCC
Compound: 1-hexadecanoyl-2-(5Z,8Z,11Z,14Z-icosatetraenoyl)-sn-glycero-3-phosphoethanolamine zwitterion
SMILES: C(C[NH3+])OP(=O)([O-])OC[C@H](OC(CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)COC(=O)CCCCCCCCCCCCCCC
Compound: Ac-D-Phe-betaAla-L-His-D-Pro-NH2
SMILES: CC(=O)N[C@H](Cc1ccccc1)C(=O)NCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@@H]1C(N)=O
Compound: 2-formylpyridine
SMILES: [H]C(=O)c1ccccn1
Compound: Ac-Gln-D-Phe-His-D-Pro-betaAla
SMILES: CC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@@H]1C(=O)NCCC(O)=O
Compound: Ac-Gln-D-Phe-His-D-Pro-betaAla-betaAla
SMILES: CC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@@H]1C(=O)NCCC(=O)NCCC(O)=O
Compound: Ac-D-Phe-His-D-Pro
SMILES: CC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@@H]1C(O)=O
Compound: Ac-D-Phe-His-D-Pro-NH2
SMILES: CC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@@H]1C(N)=O
Compound: O-isobutyrylcarnitine
SMILES: CC(C)C(=O)OC(CC([O-])=O)C[N+](C)(C)C
Compound: tiglylglycine
SMILES: C\C=C(/C)C(=O)NCC(O)=O
Compound: Ac-D-Glu-His-D-Pro-NH2
SMILES: CC(=O)N[C@H](CCC(O)=O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@@H]1C(N)=O
Compound: Ac-D-His-Pro
SMILES: CC(=O)N[C@H](Cc1c[nH]cn1)C(=O)N1CCC[C@H]1C(O)=O
Compound: Ac-His-D-Pro
SMILES: CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@@H]1C(N)=O
Compound: O-acetylcarnitine
SMILES: CC(=O)OC(CC([O-])=O)C[N+](C)(C)C
Compound: O-isovalerylcarnitine
SMILES: CC(C)CC(=O)OC(CC([O-])=O)C[N+](C)(C)C
Compound: 2-methylbutyrylcarnitine
SMILES: CCC(C)C(=O)OC(CC([O-])=O)C[N+](C)(C)C
Compound: 3-hydroxyisovalerylcarnitine
SMILES: CC(C)(O)CC(=O)OC(CC([O-])=O)C[N+](C)(C)C
Compound: O-malonylcarnitine
SMILES: C[N+](C)(C)CC(CC([O-])=O)OC(=O)CC(O)=O
Compound: maackiain
SMILES: [H]C12COc3cc(O)ccc3C1([H])Oc1cc3OCOc3cc21
Compound: N-Methyl morphinan
SMILES: CN1CC[C@]23CCCC[C@H]2[C@H]1Cc1ccccc31
Compound: (+)-maackiain
SMILES: [H][C@]12COc3cc(O)ccc3[C@@]1([H])Oc1cc3OCOc3cc21
Compound: O-methylmalonylcarnitine
SMILES: C(C(CC([O-])=O)OC(C(C(=O)O)C)=O)[N+](C)(C)C
Compound: deracoxib
SMILES: COc1ccc(cc1F)-c1cc(nn1-c1ccc(cc1)S(N)(=O)=O)C(F)F
Compound: pterocarpan
SMILES: C1Oc2ccccc2C2Oc3ccccc3C12
Compound: O-succinylcarnitine
SMILES: C[N+](C)(C)CC(CC([O-])=O)OC(=O)CCC(O)=O
Compound: 4-hydroxy-2-oxoheptanedioate
SMILES: OC(CCC([O-])=O)CC(=O)C([O-])=O
Compound: (2E)-octenoylcarnitine
SMILES: CCCCC\C=C\C(=O)OC(CC([O-])=O)C[N+](C)(C)C
Compound: parecoxib
SMILES: CCC(=O)NS(=O)(=O)c1ccc(cc1)-c1c(C)onc1-c1ccccc1
Compound: O-octanoylcarnitine
SMILES: CCCCCCCC(=O)OC(CC([O-])=O)C[N+](C)(C)C
Compound: O-glutarylcarnitine
SMILES: C[N+](C)(C)CC(CC([O-])=O)OC(=O)CCCC(O)=O
Compound: tilmacoxib
SMILES: Cc1nc(C2CCCCC2)c(o1)-c1ccc(c(F)c1)S(N)(=O)=O
Compound: O-[(2E)-hexenedioyl]carnitine
SMILES: C[N+](C)(C)CC(CC([O-])=O)OC(=O)\C=C\CCC(O)=O
Compound: 3-hydroxy-cis-5-octenoylcarnitine
SMILES: CC\C=C/CC(O)CC(=O)OC(CC([O-])=O)C[N+](C)(C)C
Compound: lumiracoxib
SMILES: Cc1ccc(Nc2c(F)cccc2Cl)c(CC(O)=O)c1
Compound: (2E,5Z,7E)-decatrienoylcarnitine
SMILES: CC\C=C\C=C/C\C=C\C(=O)OC(CC([O-])=O)C[N+](C)(C)C
Compound: (2E,4Z)-decadienoylcarnitine
SMILES: CCCCC\C=C/C=C/C(=O)OC(CC([O-])=O)C[N+](C)(C)C
Compound: O-[(4Z)-decenoyl]carnitine
SMILES: CCCCC\C=C/CCC(=O)OC(CC([O-])=O)C[N+](C)(C)C
Compound: O-pimeloylcarnitine
SMILES: C[N+](C)(C)C(CCC([O-])=O)OC(=O)CCCCCC(O)=O
Compound: (2E)-7-carboxyhept-2-enoylcarnitine
SMILES: C[N+](C)(C)C(CCC([O-])=O)OC(=O)\C=C\CCCCC(O)=O
Compound: 3-hydroxydecanoylcarnitine
SMILES: CCCCCCCC(O)CC(=O)OC(CCC([O-])=O)[N+](C)(C)C
Compound: O-suberoylcarnitine
SMILES: C[N+](C)(C)C(CCC([O-])=O)OC(=O)CCCCCCC(O)=O
Compound: O-[(5Z)-dodecenoyl]carnitine
SMILES: CCCCCC\C=C/CCCC(=O)OC(CCC([O-])=O)[N+](C)(C)C
Compound: O-dodecanoylcarnitine
SMILES: CCCCCCCCCCCC(=O)OC(CC([O-])=O)C[N+](C)(C)C
Compound: 6-methyl-7-oxo-8-(1-D-ribityl)lumazine (2-hydroxy tautomer)(1-)
SMILES: Cc1nc2c([n-]c(O)nc2=O)n(C[C@H](O)[C@H](O)[C@H](O)CO)c1=O
Compound: 3-hydroxydodecanoylcarnitine
SMILES: CCCCCCCCCC(O)CC(=O)OC(CC([O-])=O)C[N+](C)(C)C
Compound: O-sebacoylcarnitine
SMILES: C[N+](C)(C)CC(CC([O-])=O)OC(=O)CCCCCCCCC(O)=O
Compound: madecassic acid
SMILES: [H][C@]12CC=C3[C@]4([H])[C@@H](C)[C@H](C)CC[C@@]4(CC[C@@]3(C)[C@]1(C)C[C@@H](O)[C@@]1([H])[C@](C)(CO)[C@@H](O)[C@H](O)C[C@]21C)C(O)=O
Compound: (5Z,8Z)-tetradecadienoylcarnitine
SMILES: CCCCC\C=C/C\C=C/CCCC(=O)OC(CC([O-])=O)C[N+](C)(C)C
Compound: (5Z)-tetradecenoylcarnitine
SMILES: CCCCCCCC\C=C/CCCC(=O)OC(CC([O-])=O)C[N+](C)(C)C
Compound: O-tetradecanoylcarnitine
SMILES: CCCCCCCCCCCCCC(=O)OC(CC([O-])=O)C[N+](C)(C)C
Compound: O-[(9Z)-3-hydroxytetradec-9-enoyl]carnitine
SMILES: CCCC\C=C/CCCCCC(O)CC(=O)OC(CC([O-])=O)C[N+](C)(C)C
Compound: 3-hydroxytetradecanoylcarnitine
SMILES: CCCCCCCCCCCC(O)CC(=O)OC(CC([O-])=O)C[N+](C)(C)C
Compound: O-(11-carboxyundecanoyl)carnitine
SMILES: C[N+](C)(C)CC(CC([O-])=O)OC(=O)CCCCCCCCCCC(O)=O
Compound: (7Z,10Z)-hexadecadienoylcarnitine
SMILES: CCCCC\C=C/C\C=C/CCCCCC(=O)OC(CC([O-])=O)C[N+](C)(C)C
Compound: O-palmitoleoylcarnitine
SMILES: CCCCCC\C=C/CCCCCCCC(=O)OC(CC([O-])=O)C[N+](C)(C)C
Compound: O-palmitoylcarnitine
SMILES: CCCCCCCCCCCCCCCC(=O)OC(CC([O-])=O)C[N+](C)(C)C
Compound: 3-hydroxypalmitoleoylcarnitine
SMILES: CCCCCC\C=C/CCCCCC(O)CC(=O)OC(CC([O-])=O)C[N+](C)(C)C
Compound: (5Z)-13-carboxytridec-5-enoylcarnitine
SMILES: C[N+](C)(C)CC(CC([O-])=O)OC(=O)CCC\C=C/CCCCCCCC(O)=O
Compound: N-methylpyrrolidin-2-one
SMILES: CN1CCCC1=O
Compound: 3-hydroxyhexadecanoylcarnitine
SMILES: CCCCCCCCCCCCCC(O)CC(=O)OC(CC([O-])=O)C[N+](C)(C)C
Compound: O-(13-carboxytridecanoyl)carnitine
SMILES: C[N+](C)(C)CC(CC([O-])=O)OC(=O)CCCCCCCCCCCCC(O)=O
Compound: O-linoleoylcarnitine
SMILES: CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC(CC([O-])=O)C[N+](C)(C)C
Compound: O-stearoylcarnitine
SMILES: CCCCCCCCCCCCCCCCCC(=O)OC(CC([O-])=O)C[N+](C)(C)C
Compound: 3-hydroxylinoleoylcarnitine
SMILES: CCCCC\C=C/C\C=C/CCCCCC(O)CC(=O)OC(CC([O-])=O)C[N+](C)(C)C
Compound: (9Z)-3-hydroxyoctadecenoylcarnitine
SMILES: CCCCCCCC\C=C/CCCCCC(O)CC(=O)OC(CC([O-])=O)C[N+](C)(C)C
Compound: 3-hydroxyoctadecanoylcarnitine
SMILES: CCCCCCCCCCCCCCCC(O)CC(=O)OC(CC([O-])=O)C[N+](C)(C)C
Compound: 3''-deamino-3''-hydroxykanamycin C
SMILES: N[C@H]1C[C@@H](N)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1N
Compound: kanamycin D
SMILES: NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
Compound: N-Methyl-4-aminobenzoate
SMILES: CNc1ccc(cc1)C(O)=O
Compound: O-(15-carboxypentadecanoyl)carnitine
SMILES: C[N+](C)(C)CC(CC([O-])=O)OC(=O)CCCCCCCCCCCCCCC(O)=O
Compound: O-arachidonoylcarnitine
SMILES: CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)OC(CC([O-])=O)C[N+](C)(C)C
Compound: (7,8-dihydropterin-6-yl)methyl diphosphate
SMILES: Nc1nc2NCC(COP(O)(=O)OP(O)(O)=O)=Nc2c(=O)[nH]1
Compound: N-[(7,8-dihydropterin-6-yl)methyl]-4-(beta-D-ribofuranosyl)aniline 5'-phosphate
SMILES: Nc1nc2NCC(CNc3ccc(cc3)[C@@H]3O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]3O)=Nc2c(=O)[nH]1
Compound: colterol
SMILES: CC(C)(C)NCC(O)c1ccc(O)c(O)c1
Compound: protobassic acid
SMILES: [H][C@@]12CC(C)(C)CC[C@@]1(CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)C[C@H](O)[C@H](O)[C@@](C)(CO)[C@]3([H])[C@H](O)C[C@@]12C)C(O)=O
Compound: dihydrourocanic acid
SMILES: N1=CNC=C1CCC(O)=O
Compound: O-formylcefamandole(1-)
SMILES: [H]C(=O)O[C@@H](C(=O)N[C@@H]1C(=O)N2C(C([O-])=O)=C(CSc3nnnn3C)CS[C@]12[H])c1ccccc1
Compound: 4-hydroxy-2-oxoheptanedioic acid
SMILES: OC(CCC(O)=O)CC(=O)C(O)=O
Compound: 6-methyl-7-oxo-8-(1-D-ribityl)lumazine (2-hydroxy tautomer)
SMILES: Cc1nc2c([nH]c(O)nc2=O)n(C[C@H](O)[C@H](O)[C@H](O)CO)c1=O
Compound: 1-octadecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol)
SMILES: CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(O)(=O)OC[C@@H](O)CO
Compound: 1-tetradecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol)
SMILES: CCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(O)(=O)OC[C@@H](O)CO
Compound: Mo(VI)-oxido Se-molybdopterin cytosine dinucleotide(4-)
SMILES: [H][C@]12Nc3nc(N)[nH]c(=O)c3N[C@@]1([H])C1=C(S[Mo]([O-])([Se-])(=O)S1)[C@@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O)O2
Compound: divinyl chlorophyll a(1-)
SMILES: COC(=O)[C-]1C(=O)c2c(C)c3=CC4=[N+]5C(=Cc6c(C=C)c(C)c7C=C8[C@@H](C)[C@H](CCC(=O)OC\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C9=[N+]8[Mg--]5(n67)n3c2=C19)C(C)=C4C=C
Compound: divinyl chlorophyll b(1-)
SMILES: COC(=O)[C-]1C(=O)c2c(C)c3C=C4C(C=C)=C(C=O)C5=[N+]4[Mg--]46n3c2C1=C1[C@@H](CCC(=O)OC\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@H](C)C(C=c2c(C)c(C=C)c(=C5)n42)=[N+]61
Compound: (S)-mallotophilippen E
SMILES: CC(C)=CCC[C@]1(C)Oc2c(C=C1)c(O)c(CC=C(C)C)c(O)c2C(=O)\C=C\c1ccc(O)c(O)c1
Compound: (R)-mallotophilippen E
SMILES: CC(C)=CCC[C@@]1(C)Oc2c(C=C1)c(O)c(CC=C(C)C)c(O)c2C(=O)\C=C\c1ccc(O)c(O)c1
Compound: O-icosanoylcarnitine
SMILES: CCCCCCCCCCCCCCCCCCCC(=O)OC(CC([O-])=O)C[N+](C)(C)C
Compound: 3-hydroxyarachidonoylcarnitine
SMILES: CCCCC\C=C/C\C=C/C\C=C/C\C=C/CC(O)CC(=O)OC(CC([O-])=O)C[N+](C)(C)C
Compound: O-[(9Z)-17-carboxyheptadec-9-enoyl]carnitine
SMILES: C[N+](C)(C)CC(CC([O-])=O)OC(=O)CCCCCCC\C=C/CCCCCCCC(O)=O
Compound: 3-hydroxyeicosanoylcarnitine
SMILES: CCCCCCCCCCCCCCCCCC(O)CC(=O)OC(CC([O-])=O)C[N+](C)(C)C
Compound: O-(17-carboxyheptadecanoyl)carnitine
SMILES: C[N+](C)(C)CC(CC([O-])=O)OC(=O)CCCCCCCCCCCCCCCCC(O)=O
Compound: O-behenoylcarnitine
SMILES: CCCCCCCCCCCCCCCCCCCCCC(=O)OC(CC([O-])=O)C[N+](C)(C)C
Compound: (9Z)-3-hydroxydodecenoylcarnitine
SMILES: CC\C=C/CCCCCC(O)CC(=O)OC(CC([O-])=O)C[N+](C)(C)C
Compound: maprounic acid
SMILES: [H][C@@]12CC[C@@]3(C)C4=CC[C@]5(CCC(C)(C)C[C@@]5([H])[C@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@H](O)C2(C)C)C(O)=O
Compound: O-[(5Z,8Z)-3-hydroxytetradecadienoyl]carnitine
SMILES: CCCCC\C=C/C\C=C/CC(O)CC(=O)OC(CC([O-])=O)C[N+](C)(C)C
Compound: (9Z,12Z)-3-hydroxyhexadecadienoylcarnitine
SMILES: CCC\C=C/C\C=C/CCCCCC(O)CC(=O)OC(CC([O-])=O)C[N+](C)(C)C
Compound: ganglioside GM1(1-)
SMILES: [H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@@H]1[C@@H](O)[C@@H](O[C@H](CO)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H]1NC(C)=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](OC[C@H](NC(=O)CCCCCCCCCCCCCCCCC)[C@H](O)\C=C\CCCCCCCCCCCCC)O[C@@H]1CO)C([O-])=O)[C@H](O)[C@H](O)CO
Compound: esculin hydrate
SMILES: O.OC[C@H]1O[C@@H](Oc2cc3ccc(=O)oc3cc2O)[C@H](O)[C@@H](O)[C@@H]1O
Compound: 1,8-diaminooctane
SMILES: NCCCCCCCCN
Compound: divinyl chlorophyll a
SMILES: COC(=O)[C@H]1C(=O)c2c(C)c3=CC4=[N+]5C(=Cc6c(C=C)c(C)c7C=C8[C@@H](C)[C@H](CCC(=O)OC\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C9=[N+]8[Mg--]5(n67)n3c2=C19)C(C)=C4C=C
Compound: divinyl chlorophyll b
SMILES: COC(=O)[C@H]1C(=O)c2c(C)c3C=C4C(C=C)=C(C=O)C5=[N+]4[Mg--]46n3c2C1=C1[C@@H](CCC(=O)OC\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@H](C)C(C=c2c(C)c(C=C)c(=C5)n42)=[N+]61
Compound: (9Z,12Z,15Z)-3-hydroxyoctadecatrienoylcarnitine
SMILES: CC\C=C/C\C=C/C\C=C/CCCCCC(O)CC(=O)OC(CC([O-])=O)C[N+](C)(C)C
Compound: 1-hexadecanoyl-2-(5Z,8Z,11Z,14Z-icosatetraenoyl)-sn-glycero-3-phosphoethanolamine
SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OCCN)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC
Compound: (11Z)-eicoseneoylcarnitine
SMILES: CCCCCCCC\C=C/CCCCCCCCCC(=O)OC(CC([O-])=O)C[N+](C)(C)C
Compound: (11Z,14Z)-eicosadienoylcarnitine
SMILES: CCCCC\C=C/C\C=C/CCCCCCCCCC(=O)OC(CC([O-])=O)C[N+](C)(C)C
Compound: (13Z,16Z)-docosadienoylcarnitine
SMILES: CCCCC\C=C/C\C=C/CCCCCCCCCCCC(=O)OC(CC([O-])=O)C[N+](C)(C)C
Compound: 1-hexadecanoyl-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphoethanolamine
SMILES: [H][C@@](COC(=O)CCCCCCCCCCCCCCC)(COP(O)(=O)OCCN)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC
Compound: (7Z,10Z,13Z,16Z)-docosatetraenoylcarnitine
SMILES: CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCC(=O)OC(CC([O-])=O)C[N+](C)(C)C
Compound: O-[(7Z,10Z,13Z,16Z,19Z)-docosapentaenoyl]carnitine
SMILES: CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCC(=O)OC(CC([O-])=O)C[N+](C)(C)C
Compound: 1-hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphoethanolamine
SMILES: [H][C@@](COC(=O)CCCCCCCCCCCCCCC)(COP(O)(=O)OCCN)OC(=O)CCCCCCC\C=C/CCCCCCCC
Compound: 2,3-bis-O-phytanyl-sn-glycerol 1-phosphate(2-)
SMILES: CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCOC[C@@H](COP([O-])([O-])=O)OCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C
Compound: 1-hexadecanoyl-2-octadecanoyl-sn-glycero-3-phosphoethanolamine
SMILES: [H][C@@](COC(=O)CCCCCCCCCCCCCCC)(COP(O)(=O)OCCN)OC(=O)CCCCCCCCCCCCCCCCC
Compound: 1,2-dihexadecanoyl-sn-glycero-3-phosphoethanolamine
SMILES: [H][C@@](COC(=O)CCCCCCCCCCCCCCC)(COP(O)(=O)OCCN)OC(=O)CCCCCCCCCCCCCCC
Compound: horminone
SMILES: [H][C@@]12C[C@@H](O)C3=C(C(=O)C(O)=C(C(C)C)C3=O)[C@@]1(C)CCCC2(C)C
Compound: tazarotenic acid
SMILES: CC1(C)CCSc2ccc(cc12)C#Cc1ccc(cn1)C(O)=O
Compound: 2,3-bis-O-phytanyl-sn-glycerol 1-phosphate
SMILES: CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCOC[C@@H](COP(O)(O)=O)OCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C
Compound: (6aS,11aS)-pterocarpan
SMILES: [H][C@]12COc3ccccc3[C@@]1([H])Oc1ccccc21
Compound: (6aR,11aR)-pterocarpan
SMILES: [H][C@@]12COc3ccccc3[C@]1([H])Oc1ccccc21
Compound: 1-hexadecanoyl-sn-glycero-3-phosphoethanolamine
SMILES: [C@@H](COC(=O)CCCCCCCCCCCCCCC)(COP(OCCN)(=O)O)O
Compound: N-hexacosanoylsphingosine 1-phosphate
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(O)(O)=O)[C@H](O)\C=C\CCCCCCCCCCCCC
Compound: N-tetracosanoylsphingosine 1-phosphate
SMILES: CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(O)(O)=O)[C@H](O)\C=C\CCCCCCCCCCCCC
Compound: N-docosanoylsphingosine-1-phosphate
SMILES: CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(O)(O)=O)[C@H](O)\C=C\CCCCCCCCCCCCC
Compound: oseltamivir acid
SMILES: CCC(CC)O[C@@H]1C=C(C[C@H](N)[C@H]1NC(C)=O)C(O)=O
Compound: N-icosanoylsphingosine 1-phosphate
SMILES: CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(O)(O)=O)[C@H](O)\C=C\CCCCCCCCCCCCC
Compound: 9-beta-D-arabinofuranosylguanine
SMILES: Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O
Compound: (S)-4-hydroxy-2-oxohexanoate
SMILES: CC[C@H](O)CC(=O)C([O-])=O
Compound: (S)-4-hydroxy-2-oxopentanoate
SMILES: C[C@H](O)CC(=O)C([O-])=O
Compound: N-octadecanoylsphingosine 1-phosphate
SMILES: CCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(O)(O)=O)[C@H](O)\C=C\CCCCCCCCCCCCC
Compound: N-hexadecanoylsphingosine 1-phosphate
SMILES: CCCCCCCCCCCCCCCC(=O)N[C@@H](COP(O)(O)=O)[C@H](O)\C=C\CCCCCCCCCCCCC
Compound: N-tetradecanoylsphingosine 1-phosphate
SMILES: CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](COP(O)(O)=O)NC(=O)CCCCCCCCCCCCC
Compound: N-decanoylsphingosine 1-phosphate
SMILES: CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](COP(O)(O)=O)NC(=O)CCCCCCCCC
Compound: (S)-4-hydroxy-2-oxopentanoic acid
SMILES: C[C@H](O)CC(=O)C(O)=O
Compound: N-Methylflindersine
SMILES: Cn1c2ccccc2c2OC(C)(C)C=Cc2c1=O
Compound: (S)-4-hydroxy-2-oxohexanoic acid
SMILES: CC[C@H](O)CC(=O)C(O)=O
Compound: 2,6-dimethyldeca-2,4,6,8-tetraenedial
SMILES: [H]C(=O)\C=C\C=C(C)\C=C\C=C(/C)C([H])=O
Compound: victorin C
SMILES: CC(C)[C@@H]1OC2=C(C[C@H](NC(=O)\C(NC(=O)[C@H]1NC(=O)[C@@H](NC(=O)[C@H](CC(C)C(Cl)Cl)NC(=O)C(O)O)[C@H](O)CCCN)=C/Cl)C(O)=O)C(=O)C(O)C2
Compound: trans-cyclooctene
SMILES: C1CCC\C=C\CC1
Compound: sirtinol
SMILES: [H]C(=Nc1ccccc1C(=O)NC(C)c1ccccc1)c1c(O)ccc2ccccc12
Compound: pyrabactin
SMILES: Brc1ccc(c2ccccc12)S(=O)(=O)NCc1ccccn1
Compound: oryzalin
SMILES: CCCN(CCC)c1c(cc(cc1[N+]([O-])=O)S(N)(=O)=O)[N+]([O-])=O
Compound: elf18
SMILES: CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(C)=O)[C@@H](C)O)C(C)C)C(C)C)[C@@H](C)O)C(=O)NCC(O)=O
Compound: DAS734
SMILES: CC(C)n1nc(CC(O)=O)nc1-c1ccc(Cl)cc1
Compound: concanamycin A
SMILES: [H][C@@]1(OC(=O)\C(OC)=C\C(C)=C\[C@@H](C)[C@@H](O)[C@@H](CC)[C@@H](O)[C@H](C)C\C(C)=C\C=C\[C@@H]1OC)[C@@H](C)[C@@H](O)[C@H](C)[C@@]1(O)C[C@@H](O[C@H]2C[C@@H](O)[C@H](OC(N)=O)[C@@H](C)O2)[C@H](C)[C@H](O1)\C=C\C
Compound: L-BMAA
SMILES: CNC[C@H](N)C(O)=O
Compound: ancymidol
SMILES: COc1ccc(cc1)C(O)(C1CC1)c1cncnc1
Compound: acifluorfen
SMILES: OC(=O)c1cc(Oc2ccc(cc2Cl)C(F)(F)F)ccc1[N+]([O-])=O
Compound: 2,4-DB
SMILES: OC(=O)CCCOc1ccc(Cl)cc1Cl
Compound: 2,3,5-triiodobenzoic acid
SMILES: OC(=O)c1cc(I)cc(I)c1I
Compound: brassinazole
SMILES: CC(O)(C(Cc1ccc(Cl)cc1)n1cncn1)c1ccccc1
Compound: acibenzolar-S-methyl
SMILES: CSC(=O)c1cccc2nnsc12
Compound: 2,6-dichloroisonicotinic acid
SMILES: OC(=O)c1cc(Cl)nc(Cl)c1
Compound: beta-L-arabinofuranosyl-(1->2)-beta-L-arabinofuranose
SMILES: OC[C@@H]1O[C@H](O[C@H]2[C@@H](O)O[C@@H](CO)[C@@H]2O)[C@H](O)[C@H]1O
Compound: 1-(5-phospho-beta-D-ribosyl)-ATP(6-)
SMILES: O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)n1cnc2c1ncn([C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O)c2=N
Compound: acibenzolar
SMILES: SC(=O)c1cccc2nnsc12
Compound: 6beta-[(p-hydroxybenzylidene)amino]penicillanic acid
SMILES: [H]C(=N[C@@H]1C(=O)N2[C@@H](C(O)=O)C(C)(C)S[C@]12[H])c1ccc(O)cc1
Compound: 6beta-({5-[(p-aminophenyl)imino]pentylidene}amino)penicillanic acid
SMILES: [H]C(CCCC([H])=Nc1ccc(N)cc1)=N[C@@H]1C(=O)N2[C@@H](C(O)=O)C(C)(C)S[C@]12[H]
Compound: N-methylmescaline
SMILES: CNCCC1=CC(OC)=C(OC)C(OC)=C1
Compound: 17alpha-(N-acetyl-alpha-D-glucosaminyl)estradiol 3-glucosiduronate
SMILES: [H][C@]12CC[C@]3(C)[C@@H](CC[C@@]3([H])[C@]1([H])CCc1cc(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C([O-])=O)ccc21)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O
Compound: N-(4-aminobutyl)dabigatranamide
SMILES: Cn1c(CNc2ccc(cc2)C(N)=N)nc2cc(ccc12)C(=O)N(CCC(=O)NCCCCN)c1ccccn1
Compound: massadine
SMILES: [H][C@]12NC(=N)N[C@@]1(O)[C@@]1([H])[C@H](CNC(=O)c3cc(Br)c(Br)[nH]3)[C@@H](CNC(=O)c3cc(Br)c(Br)[nH]3)[C@H](O)[C@@]11NC(=N)N[C@@]1([H])O2
Compound: 5beta-dihydrocortisol
SMILES: C1C(C[C@@]2([C@](C1)([C@@]3([C@@](CC2)([C@@]4([H])[C@@](C[C@@H]3O)(C)[C@](CC4)(C(CO)=O)O)[H])[H])C)[H])=O
Compound: 1-(5-phospho-beta-D-ribosyl)-ATP
SMILES: O[C@@H]1[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O[C@H]([C@@H]1O)n1cnc2c1ncn([C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O)c2=N
Compound: 17alpha-(N-acetyl-alpha-D-glucosaminyl)estradiol 3-glucuronoside
SMILES: [H][C@]12CC[C@]3(C)[C@@H](CC[C@@]3([H])[C@]1([H])CCc1cc(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)ccc21)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O
Compound: 1,2-palmitoyl-sn-glycero-3-phospho-(1'-sn-glycerol)
SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OC[C@@H](O)CO)OC(=O)CCCCCCCCCCCCCCC
Compound: 1-[(9Z)-octadec-9-enoyl]-2-hexadecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol)
SMILES: CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)COP(O)(=O)OC[C@@H](O)CO
Compound: 2-hexadecanoyl-1-octadecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol)
SMILES: CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OC[C@@H](O)CO)OC(=O)CCCCCCCCCCCCCCC
Compound: 2-hexadecanoyl-1-tetradecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol)
SMILES: CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC)COP(O)(=O)OC[C@@H](O)CO
Compound: 1-hexadecanoyl-2-(5Z,8Z,11Z,14Z-icosatetraenoyl)-sn-glycero-3-phospho-D-myo-inositol
SMILES: [C@@H](OC(CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)(COC(=O)CCCCCCCCCCCCCCC)COP(O[C@H]1[C@@H]([C@H]([C@@H]([C@H]([C@H]1O)O)O)O)O)(=O)O
Compound: N-Methylpelletierine
SMILES: CN1CCCCC1CC(C)=O
Compound: 1-hexadecanoyl-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phospho-D-myo-inositol
SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC
Compound: 4-oxobutyl alpha-L-rhamnoside
SMILES: [H]C(=O)CCCO[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O
Compound: 1-hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phospho-D-myo-inositol
SMILES: [C@@H]1([C@@H]([C@@H]([C@@H]([C@H]([C@@H]1O)O)O)O)OP(OC[C@@H](COC(CCCCCCCCCCCCCCC)=O)OC(CCCCCCC/C=C\CCCCCCCC)=O)(=O)O)O
Compound: 1-hexadecanoyl-sn-glycero-3-phospho-D-myo-inositol
SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O
Compound: arabidopside A
SMILES: CC\C=C/CC1C(CCCCCCCC(=O)OC[C@H](CO[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)OC(=O)CCCCCC2C=CC(=O)C2C\C=C/CC)C=CC1=O
Compound: arabidopside B
SMILES: CC\C=C/CC1C(CCCCCCCC(=O)OC[C@H](CO[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)OC(=O)CCCCCCCC2C=CC(=O)C2C\C=C/CC)C=CC1=O
Compound: arabidopside C
SMILES: CC\C=C/CC1C(CCCCCCCC(=O)OC[C@H](CO[C@@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H](O)[C@H]2O)OC(=O)CCCCCC2C=CC(=O)C2C\C=C/CC)C=CC1=O
Compound: aloin
SMILES: [H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C1c2cccc(O)c2C(=O)c2c(O)cc(CO)cc12
Compound: 1-hexadecanoyl-2-octadecanoyl-sn-glycero-3-phospho-D-myo-inositol
SMILES: CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O
Compound: allyl isothiocyanate
SMILES: C=CCN=C=S
Compound: arabidopside D
SMILES: CC\C=C/CC1C(CCCCCCCC(=O)OC[C@H](CO[C@@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H](O)[C@H]2O)OC(=O)CCCCCCCC2C=CC(=O)C2C\C=C/CC)C=CC1=O
Compound: arborescin
SMILES: [H][C@@]12CC[C@]3(C)O[C@@]33CC=C(C)[C@]3([H])[C@H]1OC(=O)[C@H]2C
Compound: arglabin
SMILES: [H][C@@]12[C@H]3OC(=O)C(=C)[C@@H]3CC[C@]3(C)O[C@]13CC=C2C