MonarchInit/C3PO huggingface dataset:
Compound: Ala-Pro-Gly
SMILES: C(=O)([C@@H](N)C)N1[C@H](C(=O)NCC(=O)O)CCC1
Compound: (R)-malate(2-)
SMILES: O[C@H](CC([O-])=O)C([O-])=O
Compound: Gly-Gly-Pro
SMILES: C(=O)(CNC(=O)CN)N1[C@H](C(=O)O)CCC1
Compound: 8-epi-ilicicolin H
SMILES: [C@H]1([C@@H]([C@@]2([C@@](C(=C1)C)(CC[C@@H](C2)C)[H])[H])/C=C/C)C(C3=C(C(C=4C=CC(=CC4)O)=CNC3=O)O)=O
Compound: 3-[(2E,4E,8S,10E,12Z)-4,8-dimethyltetradeca-2,4,10,12-tetraenoyl]-4-hydroxy-5-(4-hydroxyphenyl)-1,2-dihydropyridin-2-one
SMILES: C(=C/C(=C/CC[C@H](C)C/C=C/C=C\C)/C)\C(C1=C(C(C=2C=CC(=CC2)O)=CNC1=O)O)=O
Compound: (S)-malate(2-)
SMILES: O[C@@H](CC([O-])=O)C([O-])=O
Compound: (2E,4E,8S,10E,12Z)-1-[(3E,5S)-5-[(4-hydroxyphenyl)methyl]-2,4-dioxopyrrolidin-3-ylidene]-4,8-dimethyltetradeca-2,4,10,12-tetraen-1-olate
SMILES: C(=C/C(=C/CC[C@H](C)C/C=C/C=C\C)/C)\C(=C/1\C([C@@H](NC1=O)CC=2C=CC(=CC2)O)=O)\[O-]
Compound: dihydrogeodin
SMILES: C1(=C(C)C(=C(O)C(=C1O)C(C2=C(C=C(C=C2C(=O)OC)O)OC)=O)Cl)Cl
Compound: tremuloidin
SMILES: O1[C@@H]([C@@H](O)[C@H](O)[C@@H](OC(=O)C2=CC=CC=C2)[C@@H]1OC=3C(=CC=CC3)CO)CO
Compound: beta-D-ManpA4Ac-(1->3)-alpha-L-FucpNAc-(1->3)-alpha-D-FucpNAcO[CH2]3NH2
SMILES: [C@@H]1([C@H]([C@H]([C@@H]([C@H](O1)C(O)=O)OC(=O)C)O)NC(C)=O)O[C@H]2[C@@H]([C@@H](O[C@H]([C@H]2O)C)O[C@@H]3[C@H]([C@H](O[C@@H]([C@@H]3O)C)OCCCN)NC(C)=O)NC(C)=O
Compound: phenguignardic acid
SMILES: C/1(=C\C2=CC=CC=C2)\O[C@@](CC3=CC=CC=C3)(OC1=O)C(=O)O
Compound: benzyl 2,5-dihydroxybenzoate
SMILES: OC1=C(C(OCC=2C=CC=CC2)=O)C=C(O)C=C1
Compound: hydroxy torasemide
SMILES: C=1(C(NC=2C=C(C=CC2)CO)=CC=NC1)S(NC(NC(C)C)=O)(=O)=O
Compound: 1-[(5-amino-5-carboxypentyl)amino]-1-deoxyfructose
SMILES: O1C(O)(C(O)C(O)C1CO)CNCCCCC(N)C(O)=O
Compound: 2,3-dimethylmalic acid
SMILES: CC(C(O)=O)C(C)(O)C(O)=O
Compound: 4-quinolone
SMILES: C12=C(C(C=CN1)=O)C=CC=C2
Compound: methyl D-glucopyranuronate
SMILES: O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)C1O)C(OC)=O
Compound: 4-hydroxy-5-(4-hydroxybenzylidene)-3-(4-hydroxyphenyl)furan-2(5H)-one
SMILES: C1(C2=CC=C(O)C=C2)=C(C(=C(C3=CC=C(C=C3)O)[H])OC1=O)O
Compound: copper(II) phthalocyanine
SMILES: C12=N3C(=NC=4N5C(N=C6N7=C(N=C8N(C(=N1)C9=CC=CC=C89)[Cu]357)C%10=CC=CC=C6%10)=C%11C=CC=CC4%11)C%12=CC=CC=C2%12
Compound: (+)-albicanol
SMILES: [C@@H]1(C(CC[C@]2(C(CCC[C@]12C)(C)C)[H])=C)CO
Compound: crinosterol
SMILES: C[C@]12[C@](CC[C@@]1([C@@H](/C=C/[C@H](C(C)C)C)C)[H])([H])[C@]3([C@@]([C@@]4(C(=CC3)C[C@H](CC4)O)C)(CC2)[H])[H]
Compound: dauca-4,7-diene
SMILES: C1[C@]2([C@](CC=C(C1)C)(C(CC2)=C(C)C)[H])C
Compound: asperaculane D(1-)
SMILES: C1[C@]2([C@](CC=C(C1)C)(\C(\CC2)=C(/C)\C(=O)[O-])[H])C
Compound: asperaculane E(1-)
SMILES: [C@H]1([C@]2([C@](CC=C(C1)C)(\C(\CC2)=C(/C)\C(=O)[O-])[H])C)O
Compound: 3-ethylmalic acid
SMILES: CCC(C(O)C(O)=O)C(O)=O
Compound: aculene D
SMILES: [C@H]1([C@]2([C@](CC=C(C1)C)(C(=CC2=O)CC)[H])C)O
Compound: asperaculane G(1-)
SMILES: [H][C@]12CC=C(C)C[C@H](O)[C@]1(C)[C@H](O)C\C2=C(\C)C([O-])=O
Compound: aculene C
SMILES: [C@H]1([C@]2(C(=CC=C(C1)C)C(=CC2=O)CC)C)O
Compound: aculene B(1+)
SMILES: [C@H]1([C@]2([C@](CC=C(C1)C)(C(=CC2=O)CC)[H])C)OC([C@H]3[NH2+]CCC3)=O
Compound: aculene A(1+)
SMILES: [C@H]1([C@]2(C(=CC=C(C1)C)C(=CC2=O)CC)C)OC([C@H]3[NH2+]CCC3)=O
Compound: 4'-hydroxy torasemide
SMILES: C=1(C(NC=2C=C(C(=CC2)O)C)=CC=NC1)S(NC(NC(C)C)=O)(=O)=O
Compound: torasemide carboxylic acid
SMILES: C=1(C(NC=2C=C(C=CC2)C(O)=O)=CC=NC1)S(NC(NC(C)C)=O)(=O)=O
Compound: beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1->6)-[alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)]-beta-D-GlcpNAcO[CH2]3NH2
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[C@]3(O[C@@]([C@@H]([C@H](C3)O)NC(C)=O)([H])[C@@H]([C@@H](CO)O)O)C(O)=O)O)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)NC(C)=O)O)O)O)OCCCN)NC(C)=O
Compound: beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1->6)-[alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)]-beta-D-GlcpNAc
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[C@]3(O[C@@]([C@@H]([C@H](C3)O)NC(C)=O)([H])[C@@H]([C@@H](CO)O)O)C(O)=O)O)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)NC(C)=O)O)O)O)O)NC(C)=O
Compound: 3-isopropylmalate(2-)
SMILES: CC(C)C(C(O)C([O-])=O)C([O-])=O
Compound: arterolane maleate
SMILES: C1C[C@]2(CC[C@@]1(CC(NCC(N)(C)C)=O)[H])OC3(OO2)C4CC5CC3CC(C5)C4.C(=C\C(=O)O)\C(=O)O
Compound: arterolane(1+)
SMILES: C1C[C@]2(CC[C@@]1(CC(NCC([NH3+])(C)C)=O)[H])OC3(OO2)C4CC5CC3CC(C5)C4
Compound: 3-oxalomalate(3-)
SMILES: OC(C(C([O-])=O)C(=O)C([O-])=O)C([O-])=O
Compound: 1,2,4-trioxolane
SMILES: C1OCOO1
Compound: 3-propylmalate(2-)
SMILES: CCCC(C(O)C([O-])=O)C([O-])=O
Compound: malate(2-)
SMILES: OC(CC([O-])=O)C([O-])=O
Compound: sinapic acid (S)-malate ester
SMILES: COc1cc(cc(OC)c1OC(=O)[C@@H](O)CC(O)=O)\C=C\C(O)=O
Compound: 3-hydroxypropenoate(1-)
SMILES: O/C=C/C([O-])=O
Compound: (2R)-2-O-phosphonato-3-sulfonatolactate(4-)
SMILES: [O-]C(=O)[C@H](CS([O-])(=O)=O)OP([O-])([O-])=O
Compound: 2-methylcitrate(3-)
SMILES: CC(C([O-])=O)C(O)(CC([O-])=O)C([O-])=O
Compound: (+)-catechin
SMILES: O[C@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1ccc(O)c(O)c1
Compound: SCB1
SMILES: [C@]1([C@@](C(OC1)=O)([C@@H](CCCCC(C)C)O)[H])(CO)[H]
Compound: SCB2
SMILES: [C@]1([C@@](C(OC1)=O)([C@@H](CCCCCCC)O)[H])(CO)[H]
Compound: SCB3
SMILES: [C@]1([C@@](C(OC1)=O)([C@@H](CCCCC(CC)C)O)[H])(CO)[H]
Compound: 6-dehydro-SCB3
SMILES: [C@]1([C@@](C(OC1)=O)(C(CCCCC(CC)C)=O)[H])(CO)[H]
Compound: 6-dehydro-SCB2
SMILES: [C@]1([C@@](C(OC1)=O)(C(CCCCCCC)=O)[H])(CO)[H]
Compound: 5alpha-24E-ethylidene-cholestan-3beta-ol
SMILES: C12[C@](CC[C@]3([C@]1(CC[C@@]3([C@](CC/C(/C(C)C)=C\C)([H])C)[H])[H])C)([C@@]4([C@@](CC2)(C[C@H](CC4)O)[H])C)[H]
Compound: (2R,4S)-2,4-diaminopentanoate
SMILES: C[C@H](N)C[C@@H](N)C([O-])=O
Compound: (2S)-2-[(R)-1-carboxyethylamino]pentanoate
SMILES: CCC[C@H](N[C@H](C)C(O)=O)C([O-])=O
Compound: L-leucine
SMILES: CC(C)C[C@H](N)C(O)=O
Compound: (3R)-beta-leucine
SMILES: CC(C)[C@H](N)CC(O)=O
Compound: rac5c
SMILES: C12=CC=CC=C1C=CC=C2C(N3CCC(CC3)C(NCC=4C=C(N=CC4)OC)=O)C
Compound: N-docosanoyltaurine
SMILES: C(C(NCCS(O)(=O)=O)=O)CCCCCCCCCCCCCCCCCCCC
Compound: benzoyl-AMP
SMILES: NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(OC(C4=CC=CC=C4)=O)O)[C@@H](O)[C@H]3O
Compound: Glu-Cys
SMILES: C(=O)([C@@H](N)CCC(=O)O)N[C@H](C(=O)O)CS
Compound: 7S-hydroxy-(4Z,8E,10Z,13Z,16Z,19Z)-docosahexaenoate(1-)
SMILES: C(C([O-])=O)C/C=C\C[C@@H](/C=C/C=C\C/C=C\C/C=C\C/C=C\CC)O
Compound: 7S-hydroperoxy-(4Z,8E,10Z,13Z,16Z,19Z)-docosahexaenoate(1-)
SMILES: C(C([O-])=O)C/C=C\C[C@@H](/C=C/C=C\C/C=C\C/C=C\C/C=C\CC)OO
Compound: (2S)-flavan-4-ol
SMILES: OC1C[C@H](Oc2ccccc12)c1ccccc1
Compound: 3-(1H-imidazol-1-yl)propanoic acid
SMILES: OC(=O)CCN1C=CN=C1
Compound: aculene B
SMILES: [C@H]1([C@]2([C@](CC=C(C1)C)(C(=CC2=O)CC)[H])C)OC([C@H]3NCCC3)=O
Compound: aculene A
SMILES: [C@H]1([C@]2(C(=CC=C(C1)C)C(=CC2=O)CC)C)OC([C@H]3NCCC3)=O
Compound: (2S)-flavanone
SMILES: O=C1C[C@H](Oc2ccccc12)c1ccccc1
Compound: hexylcarbamic acid
SMILES: CCCCCCNC(O)=O
Compound: trans-sinapyl actetate
SMILES: C=1(C=C(C(=C(C1)OC)O)OC)/C=C/COC(C)=O
Compound: alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->4)-D-glucose(1-)
SMILES: O([C@@H]1[C@H]([C@H](O[C@@H]2[C@H](OC(O)[C@@H]([C@H]2O)O)CO)O[C@@H]([C@@H]1O)CO)O)[C@]3(O[C@]([C@@H]([C@H](C3)O)NC(C)=O)([C@@H]([C@@H](CO)O)O)[H])C([O-])=O
Compound: trans-cinnamyl acetate
SMILES: C1=CC(=CC=C1)/C=C/COC(C)=O
Compound: (2S,3R)-3-hydroxybutane-1,2,3-tricarboxylic acid
SMILES: C([C@@H]([C@](C)(C(=O)O)O)C(=O)O)C(=O)O
Compound: butyl benzoate
SMILES: C=1C=CC(=CC1)C(=O)OCCCC
Compound: S-acetamidomethylcysteine
SMILES: S(CC(N)C(=O)O)CNC(=O)C
Compound: propyl benzoate
SMILES: C=1C=CC(=CC1)C(=O)OCCC
Compound: butyl 3-(methylsulfanyl)propanoate
SMILES: CCCCOC(CCSC)=O
Compound: ethyl benzoate
SMILES: C=1C=CC(=CC1)C(=O)OCC
Compound: 2-(methylsulfanyl)acetyl-CoA(4-)
SMILES: [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC([C@H](C(NCCC(NCCSC(CSC)=O)=O)=O)O)(C)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O
Compound: butyl 2-(methylsulfanyl)acetate
SMILES: CCCCOC(CSC)=O
Compound: Cys-Gln-Gln
SMILES: C(=O)([C@@H](N)CS)N[C@H](C(N[C@H](C(=O)O)CCC(N)=O)=O)CCC(=O)N
Compound: (2S,3S)-2-hydroxytridecane-1,2,3-tricarboxylic acid
SMILES: CCCCCCCCCC[C@H](C(O)=O)[C@@](O)(CC(O)=O)C(O)=O
Compound: Arg-Trp-Pro
SMILES: C(=O)([C@@H](N)CCCNC(=N)N)N[C@H](C(=O)N1[C@@H](CCC1)C(=O)O)CC2=CNC3=C2C=CC=C3
Compound: 7S,14S-dihydroperoxy-(4Z,8E,10Z,12E,16Z,19Z)-docosahexaenoate(1-)
SMILES: [O-]C(CC/C=C\C[C@@H](/C=C/C=C\C=C\[C@H](C/C=C\C/C=C\CC)OO)OO)=O
Compound: 7S,14S-dihydroxy-(4Z,8E,10Z,12E,16Z,19Z)-docosahexaenoate(1-)
SMILES: [O-]C(CC/C=C\C[C@@H](/C=C/C=C\C=C\[C@H](C/C=C\C/C=C\CC)O)O)=O
Compound: diphenylmethanol
SMILES: C(C1=CC=CC=C1)(C2=CC=CC=C2)O
Compound: N-(aminomethyl)urea
SMILES: NCNC(N)=O
Compound: alpha-D-Manp-(1->3)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->6)]-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc
SMILES: CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](O)[C@H](O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]6O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]7O[C@H]8O[C@H](CO)[C@@H](O)[C@H](O[C@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]9O)[C@@H]8O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O
Compound: alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp
SMILES: [C@H]1(O[C@@H]([C@@H]([C@@H]([C@H]1O)O[C@]2(O[C@@]([C@@H]([C@H](C2)O)NC(C)=O)([H])[C@@H]([C@@H](CO)O)O)C(O)=O)O)CO)O[C@H]3[C@@H]([C@H]([C@H](O[C@@H]4[C@H]([C@@H](O[C@@H]([C@@H]4O)CO)O[C@@H]5[C@H]([C@H](O)O[C@H](CO)[C@H]5O)O)O)O[C@@H]3CO)NC(C)=O)O
Compound: lumefantrine
SMILES: CCCCN(CCCC)CC(O)c1cc(Cl)cc2\C(=C/c3ccc(Cl)cc3)c3cc(Cl)ccc3-c12
Compound: alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-[beta-D-Galp-(1->4)-beta-D-Glcp-(1->6)]-beta-D-GlcpNAc
SMILES: OC[C@H]1O[C@H]([C@@H]([C@H]([C@H]1O)O[C@]2(O[C@@]([C@@H]([C@H](C2)O)NC(C)=O)([H])[C@@H]([C@@H](CO)O)O)C(O)=O)O)O[C@H]3[C@@H]([C@H]([C@@H](O[C@@H]3CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)O)O)O)O)NC(C)=O)O
Compound: gibberellin A12 aldehyde
SMILES: [H][C@@]12CC[C@@H]3C[C@]1(CC3=C)[C@@H](C=O)[C@]1([H])[C@@](C)(CCC[C@@]21C)C(O)=O
Compound: (E)-2-pentenal
SMILES: C(/C=C/CC)(=O)[H]
Compound: 3-fluorobenzaldehyde
SMILES: C1(=CC(=CC=C1)F)C([H])=O
Compound: 3-fluorobenzyl alcohol
SMILES: C1(=CC(=CC=C1)F)CO
Compound: alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-[alpha-D-Manp-(1->6)]-alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->6)-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc
SMILES: O([C@H]1[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]1CO)O[C@H]2[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]2CO)O)[C@@H]3O[C@@H]([C@@H](O)[C@H](O[C@H]4O[C@@H]([C@@H](O)[C@H](O)[C@@H]4O[C@H]5O[C@@H]([C@@H](O)[C@H](O)[C@@H]5O[C@H]6O[C@@H]([C@@H](O)[C@H](O)[C@@H]6O)CO)CO)CO[C@H]7O[C@@H]([C@@H](O)[C@H](O)[C@@H]7O)CO)[C@@H]3O)CO[C@H]8O[C@@H]([C@@H](O)[C@H](O)[C@@H]8O)CO[C@H]9O[C@@H]([C@@H](O)[C@H](O)[C@@H]9O)CO
Compound: alpha-D-Manp-(1->2)-alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->2)-alpha-D-Manp-(1->6)]-alpha-D-Manp-(1->6)-[alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->3)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc
SMILES: O([C@H]1[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]1CO)O[C@H]2[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]2CO)O)[C@@H]3O[C@@H]([C@@H](O)[C@H](O[C@H]4O[C@@H]([C@@H](O)[C@H](O)[C@@H]4O[C@H]5O[C@@H]([C@H]([C@@H]([C@@H]5O[C@@H]6[C@H]([C@H]([C@@H]([C@H](C6)CO)O)O)O)O)O)CO)CO)[C@@H]3O)CO[C@H]7O[C@@H]([C@@H](O)[C@H](O[C@H]8O[C@@H]([C@@H](O)[C@H](O)[C@@H]8O[C@H]9O[C@@H]([C@@H](O)[C@H](O)[C@@H]9O)CO)CO)[C@@H]7O)CO[C@H]%10O[C@@H]([C@@H](O)[C@H](O)[C@@H]%10O[C@H]%11O[C@@H]([C@@H](O)[C@H](O)[C@@H]%11O)CO)CO
Compound: alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-[alpha-D-Manp-(1->6)]-alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->2)-alpha-D-Manp-(1->6)-[alpha-D-Manp-(1->3)]-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc
SMILES: O([C@H]1[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]1CO)O[C@H]2[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]2CO)O)[C@@H]3O[C@@H]([C@@H](O)[C@H](O[C@H]4O[C@@H]([C@@H](O)[C@H](O)[C@@H]4O[C@H]5O[C@@H]([C@H]([C@@H]([C@@H]5O[C@@H]6[C@H]([C@H]([C@@H]([C@H](C6)CO)O)O)O)O)O)CO)CO[C@H]7O[C@@H]([C@@H](O)[C@H](O)[C@@H]7O)CO)[C@@H]3O)CO[C@H]8O[C@@H]([C@@H](O)[C@H](O[C@H]9O[C@@H]([C@@H](O)[C@H](O)[C@@H]9O)CO)[C@@H]8O)CO[C@H]%10O[C@@H]([C@@H](O)[C@H](O)[C@@H]%10O[C@H]%11O[C@@H]([C@@H](O)[C@H](O)[C@@H]%11O)CO)CO
Compound: sigmoidin G
SMILES: C1=C(C2=C(C=C1O)OC(CC2=O)C3=CC(=C4C(=C3)C(C(C(O4)(C)C)O)O)O)O
Compound: 4-hydroxynonanal
SMILES: CCCCCC(CCC(=O)[H])O
Compound: PG(15:0/0:0)
SMILES: [H][C@@](COP(O)(=O)OC[C@@](COC(=O)CCCCCCCCCCCCCC)(O)[H])(CO)O
Compound: Cer(d16:2(4E,6E)/22:0(2OH))
SMILES: [C@]([C@@](/C=C/C=C/CCCCCCCCC)(O)[H])(NC(=O)C(CCCCCCCCCCCCCCCCCCCC)O)([H])CO
Compound: Cer(d18:0/15:0)
SMILES: [C@]([C@@](CCCCCCCCCCCCCCC)(O)[H])(NC(=O)CCCCCCCCCCCCCC)([H])CO
Compound: DG(18:2n6/0:0/20:4n6)
SMILES: O(C(=O)CCCCCCC/C=C\C/C=C\CCCCCC)C[C@@H](O)COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC
Compound: MG(20:4(8Z,11Z,14Z,17Z)/0:0/0:0)
SMILES: O(C(=O)CCCCCC/C=C\C/C=C\C/C=C\C/C=C\CC)C[C@@H](O)CO
Compound: trans-2-carboxybenzylidenepyruvic acid
SMILES: OC(=O)C(=O)\C=C\c1ccccc1C(O)=O
Compound: MG(20:5(5Z,8Z,11Z,14Z,17Z)/0:0/0:0)
SMILES: O(C(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)C[C@@H](O)CO
Compound: PE(15:0/22:2(13Z,16Z))
SMILES: [C@](COC(=O)CCCCCCCCCCCCCC)(OC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC)([H])COP(OCCN)(O)=O
Compound: PE(16:1(5Z)/16:1(5Z))
SMILES: [C@](COC(=O)CCC/C=C\CCCCCCCCCC)(OC(=O)CCC/C=C\CCCCCCCCCC)([H])COP(OCCN)(O)=O
Compound: PE(20:0/20:4(5Z,8Z,11Z,14Z))
SMILES: [C@](COC(=O)CCCCCCCCCCCCCCCCCCC)(OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)([H])COP(OCCN)(O)=O
Compound: PG(18:2(9Z,12Z)/0:0)
SMILES: [H][C@@](COP(O)(=O)OC[C@@](COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)(O)[H])(CO)O
Compound: PS(18:2(9Z,12Z)/20:0)
SMILES: C([C@](COP(O)(=O)OC[C@@](COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)(OC(=O)CCCCCCCCCCCCCCCCCCC)[H])(N)[H])(=O)O
Compound: (3S)-3,6-diaminohexanoic acid
SMILES: NCCC[C@H](N)CC(O)=O
Compound: 1alpha,25-dihydroxy-26,27-ethanocholecalciferol
SMILES: [C@@H]1(C[C@@H](C/C(=C/C=C/2\CCC[C@]3([C@]2(CC[C@]3([H])[C@](CCCC4(O)CCCC4)([H])C)[H])C)/C1=C)O)O
Compound: 11S-hydroperoxy-(4Z,7Z,9E,13Z,16Z,19Z)-docosahexaenoate(1-)
SMILES: C(C([O-])=O)C/C=C\C\C=C/C=C/[C@H](C/C=C\C/C=C\C/C=C\CC)OO
Compound: L-thialysinium
SMILES: [O-]C([C@H](CSCC[NH3+])[NH3+])=O
Compound: (4S)-5,6-dihydro-4H-1,3-thiazine-4-carboxylate
SMILES: N1=CSCC[C@]1(C(=O)[O-])[H]
Compound: N-acetyl-L-thialysine zwitterion
SMILES: [O-]C([C@H](CSCCNC(C)=O)[NH3+])=O
Compound: S-(2-aminoethyl)-homocysteine(1+)
SMILES: C(=O)(C([NH3+])CCSCC[NH3+])[O-]
Compound: S-(2-acetamidoethyl)-homocysteine zwitterion
SMILES: C(=O)(C([NH3+])CCSCCNC(C)=O)[O-]
Compound: (2S)-2-ammonio-3-(2-ammonioethoxy)propanoate
SMILES: C([C@@H]([NH3+])COCC[NH3+])(=O)[O-]
Compound: (2S)-2-ammonio-3-(2-acetamidoethoxy)propanoate
SMILES: C([C@@H]([NH3+])COCCNC(C)=O)(=O)[O-]
Compound: N-acetyl-L-thialysine
SMILES: OC([C@H](CSCCNC(C)=O)N)=O
Compound: (S)-3-methyl-2-oxovaleric acid
SMILES: CC[C@H](C)C(=O)C(O)=O
Compound: 3-sulfanylhexan-1-ol-L-cysteine zwitterion
SMILES: CCCC(SC[C@@H](C([O-])=O)[NH3+])CCO
Compound: felinine zwitterion
SMILES: C([C@H](CSC(CCO)(C)C)[NH3+])(=O)[O-]
Compound: 3-methyl-3-sulfanylbutan-1-ol
SMILES: CC(C)(S)CCO
Compound: 3-sulfanylpentan-1-ol-L-cysteine zwitterion
SMILES: CCC(SC[C@@H](C([O-])=O)[NH3+])CCO
Compound: 3-mercaptopentanol
SMILES: C(C(S)CCO)C
Compound: S-ethyl-L-cysteine zwitterion
SMILES: [C@H](CSCC)(C([O-])=O)[NH3+]
Compound: S-(4-hydroxy-3-methylbutan-2-yl)-L-cysteine zwitterion
SMILES: C([C@H](CSC(C(CO)C)C)[NH3+])(=O)[O-]
Compound: 2-methyl-3-sulfanylbutan-1-ol
SMILES: CC(S)C(C)CO
Compound: ascofuranone
SMILES: C=1(C(=C(C(=C(C1Cl)C)C([H])=O)O)C/C=C(/CC/C=C(\C)/[C@@]2(CC(C(O2)(C)C)=O)[H])\C)O
Compound: 2,3-Dinor-6-keto-prostaglandin F1a
SMILES: O[C@@H]1[C@@H]([C@H]([C@@H](O)C1)/C=C/[C@@H](O)CCCCC)CC(=O)CCC(O)=O
Compound: (3S,4S)-3-hydroxytetradecane-1,3,4-tricarboxylic acid
SMILES: CCCCCCCCCC[C@H](C(O)=O)[C@@](O)(CCC(O)=O)C(O)=O
Compound: norerythromycin
SMILES: O([C@H]1[C@H]([C@@H](O[C@H]2O[C@@H]([C@@H](O)[C@@](OC)(C2)C)C)[C@H](C(O[C@H]([C@](O)([C@@H](O)[C@H](C(=O)[C@H](C[C@@]1(O)C)C)C)C)CC)=O)C)C)[C@H]3O[C@H](C[C@@H](N)[C@@H]3O)C
Compound: Genipic acid
SMILES: O1C(O)C=2C(CCC2C1)CC(O)=O
Compound: 5-Acetyl-2,3-dihydro-1H-pyrrolizine
SMILES: O=C(C=1N2CCCC2=CC1)C
Compound: 1,25-Dihydroxyvitamin D3-26,23-lactone
SMILES: O1[C@@H](C[C@H]([C@@]2([C@@]3([C@@](CC2)(/C(/CCC3)=C/C=C\4/C[C@@H](O)C[C@H](O)C4=C)[H])C)[H])C)C[C@@](O)(C1=O)C
Compound: 26,27-dinor-3,6,12-trihydroxy-5-cholestan-24-one
SMILES: O[C@@H]1[C@]2([C@]([C@]3([C@@]([C@@]4([C@](C[C@H]3O)(C[C@H](O)CC4)[H])C)(C1)[H])[H])(CC[C@@]2([C@@H](CCC(=O)C)C)[H])[H])C
Compound: cholesta-5,22E-dien-3-ol
SMILES: O[C@@H]1CC=2[C@@]([C@@]3([C@]([C@]4([C@@]([C@](CC4)([C@H](C)/C=C/CC(C)C)[H])(CC3)C)[H])(CC2)[H])[H])(CC1)C
Compound: 5-trans Prostaglandin D2
SMILES: O[C@@H]1[C@@H]([C@H](C(=O)C1)/C=C/[C@@H](O)CCCCC)C/C=C/CCCC(O)=O
Compound: (24R)-24,26-dihydroxyvitamin D2
SMILES: O[C@](\C=C\[C@H]([C@@]1([C@@]2([C@@](CC1)(/C(/CCC2)=C/C=C\3/C[C@@H](O)CCC3=C)[H])C)[H])C)(C(CO)C)C
Compound: 24-Nor-5-cholane-3,6,23-triol
SMILES: O[C@@H]1[C@]2([C@@]([C@@]3([C@]([C@]4([C@@]([C@](CC4)([C@@H](CCO)C)[H])(CC3)C)[H])(C1)[H])[H])(CC[C@@H](O)C2)C)[H]
Compound: 16-Dehydroepicalcitriol
SMILES: OC(CCC[C@@H](C=1[C@@]2([C@@](CC1)(/C(/CCC2)=C/C=C\3/C[C@@H](O)C[C@H](O)C3=C)[H])C)C)(C)C
Compound: (3S,5S)-3,5-diaminohexanoic acid
SMILES: C[C@H](N)C[C@H](N)CC(O)=O
Compound: (3beta,9beta)-7-Drimene-3,11,12-triol
SMILES: OC1C(C2C(CC1)(C(C(=CC2)CO)CO)C)(C)C
Compound: Pregnan-20-one, 17-(acetyloxy)-3-hydroxy-6-methyl-, (3a,5b,6a)-
SMILES: O([C@]1([C@@]2([C@]([C@]3([C@@]([C@@]4([C@]([C@H](C3)C)(C[C@H](O)CC4)[H])C)(CC2)[H])[H])(CC1)[H])C)C(=O)C)C(=O)C
Compound: 5-cis Carbaprostacyclin
SMILES: O[C@H](\C=C\[C@@H]1[C@@]2([C@](CC1)(C\C(\C2)=C\CCCC(O)=O)[H])[H])CCCCC
Compound: 15-methyl-15S-PGD2
SMILES: O[C@@H]1[C@@H]([C@H](C(=O)C1)/C=C/[C@@](O)(CCCCC)C)C/C=C\CCCC(O)=O
Compound: Polyporusterone F
SMILES: O[C@]12[C@@]([C@](CC1)([C@@H]([C@H](O)C[C@@H](C(C)C)C)C)[H])(CC[C@@]3([C@@]4([C@@](C[C@@H](O)[C@@H](O)C4)(C(=O)C=C23)[H])C)[H])C
Compound: (6beta,22E)-6-Hydroxystigmasta-4,22-dien-3-one
SMILES: OC1CC2C3C(C(CC3)C(C)/C=C/C(C(C)C)CC)(CCC2C4(C1=CC(=O)CC4)C)C
Compound: (3beta,17alpha,23S)-17,23-Epoxy-3,29-dihydroxy-27-norlanost-8-en-24-one
SMILES: O1C2(C3(C(CC2)(C4=C(C5(C(C(C(O)CC5)(CO)C)CC4)C)CC3)C)C)C(CC1C(=O)CC)C
Compound: Riesling acetal
SMILES: O1C2(C(CC(O)C=C2C)(C)C)CCC1(O)C
Compound: Norambreinolide
SMILES: O1[C@]2([C@@]([C@@]3([C@](C(CCC3)(C)C)(CC2)[H])C)(CC1=O)[H])C
Compound: (R)-Equol
SMILES: O1C[C@H](CC2=C1C=C(O)C=C2)C3=CC=C(O)C=C3
Compound: (2R,3Z)-phycocyanobilin
SMILES: CCC1=C(C)\C(NC1=O)=C\c1[nH]c(\C=C2/N=C(/C=C3NC(=O)[C@H](C)C\3=C\C)C(C)=C/2CCC(O)=O)c(CCC(O)=O)c1C
Compound: 1-Phenylethyl formate
SMILES: O(C(C1=CC=CC=C1)C)C=O
Compound: 4-Gingerol
SMILES: OC(CC(=O)CCC1=CC(OC)=C(O)C=C1)CCC
Compound: Tanacetol A
SMILES: OC([C@@H]1CCC(=C[C@H](OC(=O)C)CC(C(=O)C1)=C)C)(C)C
Compound: 19-Hydroky-all-trans-retinoic acid
SMILES: OC\C(\C=C\C=1C(CCCC1C)(C)C)=C/C=C/C(/C)=C/C(O)=O
Compound: Cynaratriol
SMILES: O1[C@@]2([C@@]3([C@@](C[C@H](O)[C@H]3C)(C(CC[C@]2([C@](O)(C1=O)CO)[H])=C)[H])[H])[H]
Compound: 16,16-dimethyl-PGA1
SMILES: O[C@@H](C(CCCC)(C)C)\C=C\[C@@H]1[C@@H](CCCCCCC(O)=O)C(=O)C=C1
Compound: 2-Methylcyclododecanone
SMILES: O=C1C(CCCCCCCCCC1)C
Compound: (23S)-1-hydroxy-25,27-didehydrovitamin D3 26,23-lactone
SMILES: O1[C@@H](C[C@H]([C@@]2([C@@]3([C@@](CC2)(/C(/CCC3)=C/C=C\4/C[C@@H](O)C[C@H](O)C4=C)[H])C)[H])C)CC(C1=O)=C
Compound: Lubiminol
SMILES: O[C@@H]1C[C@@H]([C@]2([C@@H](C1)C)C[C@@H](CC2)C(C)=C)CO
Compound: Caryophyllene epoxide
SMILES: O1C2(C1CCC(C3C(C(C3)(C)C)CC2)=C)C
Compound: (3Z)-phycoerythrobilin
SMILES: C\C=C1\[C@@H](C)C(=O)N\C\1=C/C1=N/C(=C\c2[nH]c(C[C@H]3NC(=O)C(C=C)=C3C)c(C)c2CCC(O)=O)/C(CCC(O)=O)=C1C
Compound: R-Palmitoyl-(1-methyl) Ethanolamide
SMILES: O=C(N[C@@H](CO)C)CCCCCCCCCCCCCCC
Compound: 22-Hydroxyvitamin D3
SMILES: O[C@@H]([C@H]([C@@]1([C@@]2([C@@](CC1)(/C(/CCC2)=C/C=C\3/C[C@@H](O)CCC3=C)[H])C)[H])C)CCC(C)C
Compound: 22-Hydroxy Vitamin D4
SMILES: O[C@@H]([C@H]([C@@]1([C@@]2([C@@](CC1)(/C(/CCC2)=C/C=C\3/C[C@@H](O)CCC3=C)[H])C)[H])C)C[C@@H](C(C)C)C
Compound: 16alpha,27-dihydroxycholesterol
SMILES: O[C@H]1[C@@]([C@@]2([C@]([C@]3([C@@]([C@@]4(C(=CC3)C[C@@H](O)CC4)C)(CC2)[H])[H])(C1)[H])C)([C@@H](CCC[C@H](CO)C)C)[H]
Compound: Dhurrin 6'-glucoside
SMILES: O1C(C(O)C(O)C(O)C1OC(C2=CC=C(O)C=C2)C#N)COC3OC(C(O)C(O)C3O)CO
Compound: ()-3-Hydroxynonanoic acid
SMILES: OC(CCCCCC)CC(O)=O
Compound: 1,25-Dihydroxy-24-oxo-16-ene-vitamin D3
SMILES: O=C(CC[C@H](C=1[C@@]2([C@@](CC1)(/C(/CCC2)=C/C=C\3/C[C@@H](O)C[C@H](O)C3=C)[H])C)C)C(O)(C)C
Compound: Ethyl hydrogen sulfate
SMILES: S(OCC)(O)(=O)=O
Compound: N-[(4E,8E)-1,3-dihydroxyoctadeca-4,8-dien-2-yl]hexadecanamide
SMILES: O=C(NC(C(O)/C=C\CC/C=C\CCCCCCCCC)CO)CCCCCCCCCCCCCCC
Compound: 3-Methyl-5-propyl-2-furanundecanoic acid
SMILES: O1C(CCCCCCCCCCC(O)=O)=C(C=C1CCC)C
Compound: (3Z)-phytochromobilin
SMILES: C(\C=1C(=C(\C(\N1)=C\C=2NC(=C(C2CCC(O)=O)C)/C=C/3\NC([C@@H](\C3=C\C)C)=O)CCC(=O)O)C)=C/4\NC(C(=C4C)C=C)=O
Compound: 9,10,13-Trihydroxystearic acid
SMILES: OC(C(O)CCCCCCCC(O)=O)CCC(O)CCCCC
Compound: 2,6,10,10-Tetramethyl-1-oxaspiro[4.5]decan-6-ol
SMILES: O1C2(C(CCCC2(O)C)(C)C)CCC1C
Compound: 12-Hydroxy-3-oxochola-4,6-dien-24-oic Acid
SMILES: OC1[C@]2([C@]([C@]3([C@](C1)([C@@]4(C(C=C3)=CC(=O)CC4)C)[H])[H])(CC[C@@]2([C@@H](CCC(O)=O)C)[H])[H])C
Compound: serratol
SMILES: C1C(=CCCC(=CCCC(=CC[C@@](C1)(C(C)C)O)C)C)C
Compound: Ricinoleic Acid methyl ester
SMILES: O[C@H](CCCCCC)C/C=C\CCCCCCCC(OC)=O
Compound: ganolucidic acid D
SMILES: O[C@@H]1[C@@]2([C@@]([C@@](C1)([H])[C@@H](C[C@@H](/C=C(/C(=O)O)\C)O)C)(CC(=O)C3=C2CC[C@@]4([C@@]3(CCC(=O)C4(C)C)C)[H])C)C
Compound: Esculentic acid (Phytolacca)
SMILES: O[C@@H]1[C@](C2[C@@]([C@@]3([C@]([C@]4(C([C@@]5([C@@](CC4)(CC[C@@](C5)(C)C(O)=O)C(O)=O)[H])=CC3)C)(CC2)C)[H])(CC1)C)(CO)C
Compound: 3,4-Dihydroxyphenyl ethanol
SMILES: OC(C1=CC(O)=C(O)C=C1)C
Compound: ambrettolic acid
SMILES: OC(=O)CCCCCC(=C(CCCCCCCCO)[H])[H]
Compound: 9'-Carboxy-gamma-chromanol
SMILES: O1[C@](CCC[C@H](CCC[C@@H](C)C(O)=O)C)(CCC=2C1=C(C(=C(O)C2)C)C)C
Compound: N-ethylglycine
SMILES: CCNCC(O)=O
Compound: 1,3,12-Trihydroxycholan-24-oic acid
SMILES: OC1[C@]2([C@]([C@]3([C@@]([C@@]4(C(CC3)CC(O)CC4O)C)(C1)[H])[H])(CC[C@@]2([C@@H](CCC(O)=O)C)[H])[H])C
Compound: R-Palmitoyl-(2-methyl) Ethanolamide
SMILES: O=C(NC[C@H](O)C)CCCCCCCCCCCCCCC
Compound: N-(1-Deoxy-1-fructosyl)proline
SMILES: O1C(O)([C@@H](O)[C@H](O)[C@H]1CO)CN2C(CCC2)C(O)=O
Compound: amrubicinol
SMILES: O([C@H]1C[C@H](O)[C@@H](CO1)O)[C@@H]2C=3C(=C(O)C4=C(C3O)C(=O)C=5C(C4=O)=CC=CC5)C[C@](C2)(C(C)O)N
Compound: N-[(2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)carbonyl]-beta-alanine
SMILES: C1(NC(C=C(N1)C(NCCC(=O)O)=O)=O)=O
Compound: methyl N-[(2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)carbonyl]-beta-alaninate
SMILES: C1(NC(C=C(N1)C(NCCC(=O)OC)=O)=O)=O
Compound: 2-amino-4-{[(3-carbamoyl-1,2,4-oxadiazol-5-yl)methyl]amino}-6-isopropylpyrimidin-1-ium
SMILES: C=1([NH+]=C(C=C(N1)NCC=2ON=C(N2)C(N)=O)C(C)C)N
Compound: S-ethyl-L-cysteine
SMILES: [C@H](CSCC)(C(O)=O)N
Compound: (4-hydroxyphenyl)acetaldehyde
SMILES: [H]C(=O)Cc1ccc(O)cc1
Compound: (S)-3-{[5-(methoxymethyl)pyrazolo[1,5-a]pyrimidin-7-yl](methyl)amino}propane-1,2-diol
SMILES: N12C(=CC(=NC1=CC=N2)COC)N(C[C@@H](CO)O)C
Compound: (S)-3-{[6-(methoxymethyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl]amino}-2,3-dihydrothiophene 1,1-dioxide
SMILES: C=12C(=NC(=NC1N(N=C2)C)COC)N[C@@H]3CS(C=C3)(=O)=O
Compound: (4-{[(3,5-dimethylisoxazol-4-yl)methyl]amino}quinazolin-2-yl)methanol
SMILES: C12=CC=CC=C2N=C(N=C1NCC3=C(ON=C3C)C)CO
Compound: N(2)-[3-(3-oxo-3,4-dihydroquinoxalin-2-yl)propanoyl]-L-serinamide
SMILES: C12=CC=CC=C2N=C(C(N1)=O)CCC(N[C@H](C(=O)N)CO)=O
Compound: ethoxy(isopropylamino)phosphinate
SMILES: O=P([O-])(OCC)NC(C)C
Compound: O,O-diethyl thiophosphate
SMILES: S=P(OCC)(OCC)[O-]
Compound: bis(sec-butylsulfanyl)phosphinate
SMILES: O=P(SC(C)CC)(SC(C)CC)[O-]
Compound: (R)-7-{[4-(6-oxo-1,6-dihydropyrimidin-4-yl)piperidin-1-yl]carbonyl}-1,3-diazepane-2,4-dione
SMILES: C1=C(N=CNC1=O)C2CCN(CC2)C(=O)[C@H]3CCC(NC(N3)=O)=O
Compound: ascochlorin
SMILES: C1(=C(C(=C(C(=C1Cl)C)C([H])=O)O)C/C=C(/C=C/[C@@]2([C@H](C(=O)CC[C@H]2C)C)C)\C)O
Compound: 2,3-diketogulonic acid
SMILES: OC[C@H](O)[C@@H](O)C(=O)C(=O)C(O)=O
Compound: (S)-1-{1-[1-(2-amino-9H-purin-6-yl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}ethanol
SMILES: C=12C(=NC(=NC1NC=N2)N)N3CCC(CC3)N4N=NC(=C4)[C@H](C)O
Compound: 1,3-bis(6-isocyanatohexyl)-1,3-diazetidine-2,4-dione
SMILES: C1(N(C(N1CCCCCCN=C=O)=O)CCCCCCN=C=O)=O
Compound: (-)-delta-cadinol
SMILES: O[C@]1([C@@]2([C@]([C@@H](CC1)C(C)C)(C=C(CC2)C)[H])[H])C
Compound: (-)-cubenol
SMILES: [C@]12([C@@H](CC[C@H]([C@@]2(CCC(=C1)C)O)C)C(C)C)[H]
Compound: cadina-1(6),4-diene
SMILES: C1C2=C(C=C(C1)C)[C@H](CC[C@@H]2C)C(C)C
Compound: epizonarene
SMILES: C1[C@@]2(C(C=C(C1)C)=C(CC[C@H]2C)C(C)C)[H]
Compound: (-)-epicubenol
SMILES: [C@]12([C@@H](CC[C@H]([C@]2(CCC(=C1)C)O)C)C(C)C)[H]
Compound: viridiflorol
SMILES: [C@]12([C@@]([C@@H](CC1)C)([C@]3([C@@](CC[C@]2(C)O)(C3(C)C)[H])[H])[H])[H]
Compound: tetramyristoyl cardiolipin(2-)
SMILES: [C@H](OC(CCCCCCCCCCCCC)=O)(COP(OCC(COP(OC[C@H](OC(CCCCCCCCCCCCC)=O)COC(CCCCCCCCCCCCC)=O)([O-])=O)O)([O-])=O)COC(CCCCCCCCCCCCC)=O
Compound: 3-deoxy-D-glycero-hexo-2,5-diulosonic acid
SMILES: OCC(=O)[C@@H](O)CC(=O)C(O)=O
Compound: 1-naphthaleneacetate
SMILES: [O-]C(=O)CC1=C2C=CC=CC2=CC=C1
Compound: 3-hydroxybenzyl benzoate
SMILES: OC1=CC=CC(COC(=O)C2=CC=CC=C2)=C1
Compound: 3-hydroxybenzyl acetate
SMILES: CC(=O)OCC1=CC(O)=CC=C1
Compound: phenethyl benzoate
SMILES: C=1C=CC=CC1CCOC(=O)C=2C=CC=CC2
Compound: geranyl benzoate
SMILES: C(\CCC=C(C)C)(=C/COC(C=1C=CC=CC1)=O)/C
Compound: (3Z)-hex-3-en-1-yl benzoate
SMILES: CC/C=C\CCOC(=O)C=1C=CC=CC1
Compound: octyl benzoate
SMILES: C(CCCCCCC)OC(C=1C=CC=CC1)=O
Compound: phomopsene
SMILES: [C@@H]1(CCC2=C(CC[C@@]3([C@]12C[C@@]4([C@]3(C(CC4)(C)C)[H])C)[H])C)C
Compound: SRK2
SMILES: C=1(C=CC(=CC1)F)CN2C=NC(=C2N)C#N
Compound: SRA8
SMILES: C=1(C=CC(=CC1)F)N2C=NC3=C2N=C(N=C3C(N)=O)C=4C=CC(=CC4)OC
Compound: (4S,5S)-4,5-dihydroxy-2,6-dioxohexanoic acid
SMILES: [H]C(=O)[C@@H](O)[C@@H](O)CC(=O)C(O)=O
Compound: SRA12
SMILES: C=1(C=CC(=CC1)F)N2C=NC3=C2NC(N=C3C(N)=O)C=4C=C(C(=CC4)OC)OC
Compound: INT-2
SMILES: C=1(C=CC(=CC1)F)N2C=NC(=C2N)C(C#N)=N
Compound: Se-methylselenomethionine
SMILES: C(CC[Se+](C)C)(C(O)=O)N
Compound: Se-methyl-D-selenomethionine
SMILES: [C@@H](CC[Se+](C)C)(C(O)=O)N
Compound: E. coli strain O157 LPS core oligosaccharide R1
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@](O[C@H]([C@H]4O)O[C@H]5[C@@H]([C@](O[C@@H]([C@H]5O)O[C@H]6[C@](O[C@@](C[C@H]6O[C@@]7(C[C@H]([C@H]([C@](O7)([C@H](O)CO)[H])O)O)C(=O)O)(O)C(=O)O)([C@H](O)CO)[H])([C@H](CO)O)[H])OP(O)(=O)O)([C@@H](CO[C@H]8O[C@@]([C@H]([C@@H]([C@@H]8O)O)O)([C@@H](O)CO)[H])O)[H])OP(=O)(O)O)O)O[C@@H]9[C@@H]([C@H]([C@H]([C@H](O9)CO)O)O)O[C@@H]%10[C@@H]([C@H]([C@H]([C@H](O%10)CO)O)O)O
Compound: (E)-5-hydroxyferuloyl-CoA(4-)
SMILES: [C@@H]1(N2C=3C(=C(N=CN3)N)N=C2)O[C@H](COP(OP(OCC(C)(C(C(NCCC(NCCSC(/C=C/C4=CC(=C(C(=C4)O)O)OC)=O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O
Compound: S-adenosylmethioninamine
SMILES: C[S+](CCCN)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Compound: Gln-Phe-Tyr
SMILES: N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CC=1C=CC(=CC1)O)CC=2C=CC=CC2)CCC(=O)N
Compound: S-adenosyl-D-methionine
SMILES: [S+](C[C@H]1O[C@@H](N2C3=NC=NC(N)=C3N=C2)[C@H](O)[C@@H]1O)(CC[C@@H](N)C(O)=O)C
Compound: 6-methyl-1-oxido-pyrazin-1-ium-2-carboxylic acid
SMILES: [O-][N+]=1C(C)=CN=CC1C(O)=O
Compound: E. coli strain O157 LPS core oligosaccharide R3
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)O)CO)O[C@@H]3[C@H]([C@H](O[C@@H]([C@H]3O)CO)O[C@H]4[C@@H]([C@](O[C@H]([C@H]4O)O[C@H]5[C@@H]([C@](O[C@@H]([C@H]5O)O[C@H]6[C@](O[C@@](C[C@H]6O[C@@]7(C[C@H]([C@H]([C@](O7)([C@H](O)CO)[H])O)O)C(=O)O)(O)C(=O)O)([C@H](O)CO)[H])([C@H](CO)O)[H])OP(O)(=O)O)([C@@H](CO[C@H]8O[C@@]([C@H]([C@@H]([C@@H]8O)O)O)([C@@H](O)CO)[H])O)[H])OP(=O)(O)O)O)O[C@@H]9[C@@H]([C@H]([C@H]([C@H](O9)CO)O)O)O[C@@H]%10[C@@H]([C@H]([C@H]([C@H](O%10)CO)O)O)O
Compound: enrasentan
SMILES: [C@@]1([C@]([C@@](C=2C=C(C=CC12)OCCC)(C=3C(=CC(=CC3)OC)OCCO)[H])(C(=O)O)[H])(C=4C=C5OCOC5=CC4)[H]
Compound: PD-166866
SMILES: O=C(NC(C)(C)C)NC=1N=C2N=C(N=CC2=CC1C3=CC(OC)=CC(OC)=C3)N
Compound: 12(S)-HPETE
SMILES: CCCCC\C=C/C[C@H](OO)\C=C\C=C/C\C=C/CCCC(O)=O
Compound: octanoyl-AMP(1-)
SMILES: NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(OC(CCCCCCC)=O)[O-])[C@@H](O)[C@H]3O
Compound: decanoyl-AMP(1-)
SMILES: NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(OC(CCCCCCCCC)=O)[O-])[C@@H](O)[C@H]3O
Compound: MMP-9-IN-1
SMILES: S(C1=NC(C=C(N1)CCC)=O)CC(NC=2C=CC(=CC2)OC(F)F)=O
Compound: methanol-d4
SMILES: [2H]OC([2H])([2H])[2H]
Compound: S-acetyl-4'-phosphopantetheine(2-)
SMILES: C(NC(CCNC(=O)[C@@H](C(COP([O-])(=O)[O-])(C)C)O)=O)CSC(=O)C
Compound: 4-hydroxychlorothalonil(1-)
SMILES: [O-]C1=C(C#N)C(Cl)=C(C#N)C(Cl)=C1Cl
Compound: asperaculane G
SMILES: [H][C@]12CC=C(C)C[C@H](O)[C@]1(C)[C@H](O)C\C2=C(\C)C(O)=O
Compound: alpha-L-Fuc-(1->2)-beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->3)-alpha-DD-Hep-(1->3)-alpha-DD-Hep-(1->3)-alpha-DD-Hep-(1->3)-alpha-DD-Hep-(1->3)-alpha-DD-Hep-(1->6)-alpha-DD-Hep-(1->2)-alpha-DD-Hep-(1->2)-alpha-DD-Hep-O[CH2]3NH2
SMILES: [H][C@@]1(O[C@H](OCCCN)[C@@H](O[C@H]2O[C@]([H])([C@H](O)CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@]([H])([C@@H](CO)O[C@H]3O[C@]([H])([C@H](O)CO)[C@@H](O)[C@H](O[C@H]4O[C@]([H])([C@H](O)CO)[C@@H](O)[C@H](O[C@H]5O[C@]([H])([C@H](O)CO)[C@@H](O)[C@H](O[C@H]6O[C@]([H])([C@H](O)CO)[C@@H](O)[C@H](O[C@H]7O[C@]([H])([C@H](O)CO)[C@@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@H](O)[C@H](O[C@@H]9O[C@H](CO)[C@@H](O[C@@H]%10O[C@H](CO)[C@H](O)[C@H](O)[C@H]%10O[C@@H]%10O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]%10O)[C@H](O[C@@H]%10O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]%10O)[C@H]9NC(C)=O)[C@H]8O)[C@@H]7O)[C@@H]6O)[C@@H]5O)[C@@H]4O)[C@@H]3O)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O)[C@H](O)CO
Compound: thromboxane A2
SMILES: CCCCC[C@H](O)\C=C\[C@H]1O[C@H]2C[C@H](O2)[C@@H]1C\C=C/CCCC(O)=O
Compound: 7alpha-hydroxy-3,12-dioxo-5beta-cholanate
SMILES: C1[C@@]2([C@]3(CC([C@]4([C@]([C@@]3([C@@H](C[C@@]2(CC(C1)=O)[H])O)[H])(CC[C@]4([H])[C@@H](CCC([O-])=O)C)[H])C)=O)[H])C
Compound: (-)-gallocatechin gallate
SMILES: OC1=CC(O)=C2C[C@@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)[C@@H](OC2=C1)C1=CC(O)=C(O)C(O)=C1
Compound: 3-b-galactopyranosyl glucose
SMILES: O1[C@@H](O[C@@H]([C@H](O)[C@H](O)CO)[C@@H](O)C=O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]1CO
Compound: galabiose
SMILES: O1[C@H](O[C@H]([C@H](O)[C@@H](O)C=O)[C@H](O)CO)[C@H](O)C(O)[C@@H](O)[C@H]1CO
Compound: DEAE-cellulose
SMILES: O([C@H]1C(O)C(O)C(OC1CO)O)[C@@H]2OC(C(O)C(O)C2O)CO
Compound: glucinol
SMILES: O(C1[C@@H](O)[C@H](O)C(O)[C@H](O)[C@@H]1O)[C@@H]2O[C@H](OC)[C@@H](O)[C@H](O)[C@H]2O
Compound: fagopyritol A1
SMILES: OC[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O
Compound: alpha-DD-Hep-(1->2)-alpha-DD-Hep-(1->2)-alpha-DD-Hep-O[CH2]3NH2
SMILES: [H][C@@]1(O[C@H](O[C@@H]2[C@@H](O[C@@H]3[C@@H](OCCCN)O[C@]([H])([C@H](O)CO)[C@@H](O)[C@@H]3O)O[C@]([H])([C@H](O)CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@@H](C)O
Compound: alpha-DD-Hep-(1->6)-alpha-DD-Hep-(1->2)-alpha-DD-Hep-(1->2)-alpha-DD-Hep-O[CH2]3NH2
SMILES: [H][C@@]1(O[C@H](O[C@H](CO)[C@@]2([H])O[C@H](O[C@H]3[C@@H](O)[C@H](O)[C@]([H])(O[C@@H]3O[C@H]3[C@@H](O)[C@H](O)[C@]([H])(O[C@@H]3OCCCN)[C@H](O)CO)[C@H](O)CO)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@H](O)CO
Compound: 26,27-dinor-5beta-cholestan-24-one
SMILES: O=C(CC[C@H]([C@@]1([C@@]2([C@]([C@]3([C@@]([C@@]4([C@](CC3)(CCCC4)[H])C)(CC2)[H])[H])(CC1)[H])C)[H])C)C
Compound: 15(S)-HPETE
SMILES: CCCCC[C@H](OO)\C=C\C=C/C\C=C/C\C=C/CCCC(O)=O
Compound: trans-13-docosenamide
SMILES: CCCCCCCC\C=C\CCCCCCCCCCCC(N)=O
Compound: alpha-DD-Hep-(1->3)-alpha-DD-Hep-(1->6)-alpha-DD-Hep-(1->2)-alpha-DD-Hep-(1->2)-alpha-DD-Hep-O[CH2]3NH2
SMILES: [H][C@@]1(O[C@H](O[C@@H]2[C@H](O)[C@@H](O[C@H](CO)[C@@]3([H])O[C@H](O[C@H]4[C@@H](O)[C@H](O)[C@]([H])(O[C@@H]4O[C@H]4[C@@H](O)[C@H](O)[C@]([H])(O[C@@H]4OCCCN)[C@H](O)CO)[C@H](O)CO)[C@@H](O)[C@@H](O)[C@@H]3O)O[C@]([H])([C@H](O)CO)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@H](O)CO
Compound: alpha-DD-Hep-(1->3)-alpha-DD-Hep-(1->3)-alpha-DD-Hep-O[CH2]3NH2
SMILES: [H][C@@]1(O[C@H](O[C@@H]2[C@H](O)[C@@H](O[C@@H]3[C@H](O)[C@@H](OCCCN)O[C@]([H])([C@H](O)CO)[C@H]3O)O[C@]([H])([C@H](O)CO)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@H](O)CO
Compound: alpha-L-Fuc-(1->2)-beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc-(1->3)-beta-D-Gal-O[CH2]3NH2
SMILES: C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@@H]2[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](OCCCN)[C@@H]3O)[C@H](NC(C)=O)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O
Compound: (+)-gallocatechin gallate
SMILES: OC1=CC(O)=C2C[C@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)[C@H](OC2=C1)C1=CC(O)=C(O)C(O)=C1
Compound: alpha-DD-Hep-(1->3)-alpha-DD-Hep-(1->3)-alpha-DD-Hep-(1->3)-alpha-DD-Hep-(1->3)-alpha-DD-Hep-(1->6)-alpha-DD-Hep-(1->2)-alpha-DD-Hep-(1->2)-alpha-DD-Hep-O[CH2]3NH2
SMILES: [H][C@@]1(O[C@H](O[C@@H]2[C@H](O)[C@@H](O[C@@H]3[C@H](O)[C@@H](O[C@@H]4[C@H](O)[C@@H](O[C@@H]5[C@H](O)[C@@H](O[C@H](CO)[C@@]6([H])O[C@H](O[C@H]7[C@@H](O)[C@H](O)[C@]([H])(O[C@@H]7O[C@H]7[C@@H](O)[C@H](O)[C@]([H])(O[C@@H]7OCCCN)[C@H](O)CO)[C@H](O)CO)[C@@H](O)[C@@H](O)[C@@H]6O)O[C@]([H])([C@H](O)CO)[C@H]5O)O[C@]([H])([C@H](O)CO)[C@H]4O)O[C@]([H])([C@H](O)CO)[C@H]3O)O[C@]([H])([C@H](O)CO)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@H](O)CO
Compound: dimethyl terephthalate
SMILES: COC(=O)C1=CC=C(C=C1)C(=O)OC
Compound: CX-5461
SMILES: CN1CCCN(CC1)C1=NC2=C(C=C1)C(=O)C(C(=O)NCC1=CN=C(C)C=N1)=C1SC3=C(C=CC=C3)N21
Compound: DL-kavain
SMILES: COC1=CC(=O)OC(C1)\C=C\C1=CC=CC=C1
Compound: decanoyl-L-Arg-L-Val-L-Lys-L-Arg-chloromethylketone
SMILES: CCCCCCCCCC(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(N)=N)C(=O)CCl
Compound: 8(R)-HPETE
SMILES: CCCCC\C=C/C\C=C/C=C/[C@@H](C\C=C/CCCC(O)=O)OO
Compound: 13-docosenamide
SMILES: [H]C(CCCCCCCC)=C([H])CCCCCCCCCCCC(N)=O
Compound: oviedomycin
SMILES: CC1=C(O)C(=O)C2=C(C=C(O)C3=C2C(=O)C2=CC=CC(O)=C2C3=O)C1=O
Compound: tilivalline
SMILES: [H][C@@]12CCCN1C(=O)C1=C(N[C@@]2([H])C2=CNC3=CC=CC=C23)C(O)=CC=C1
Compound: tilimycin
SMILES: [H][C@@]12CCCN1C(=O)C1=C(NC2O)C(O)=CC=C1
Compound: steffimycin D
SMILES: CO[C@@H]1[C@H](O)[C@@H](O)[C@H](C)O[C@H]1OC1[C@H](OC)[C@](C)(O)CC2=C1C(O)=C1C(=O)C3=C(O)C=C(OC)C=C3C(=O)C1=C2
Compound: G-15
SMILES: [H]C12CC=CC1([H])C1=C(NC2C2=CC3=C(OCO3)C=C2Br)C=CC=C1
Compound: G-1
SMILES: [H][C@]12CC=C[C@@]1([H])C1=C(N[C@H]2C2=CC3=C(OCO3)C=C2Br)C=CC(=C1)C(C)=O
Compound: aurafuron A
SMILES: CC(C)C\C=C(/C)[C@H](O)[C@H](C)\C=C\C=C/[C@@H](O)CC1=C(C)C(=O)C(C)(O)O1
Compound: alpha-D-Galp-(1->-3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->-4)-beta-D-GlcpNAc-(1->-3)-alpha-D-GalpNAc
SMILES: C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@H]4[C@@H](O)[C@@H](CO)O[C@H](O)[C@@H]4NC(C)=O)O[C@@H]3CO)O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O
Compound: (5Z,9E,12S,14Z)-8,11,12-trihydroxyicosa-5,9,14-trienoic acid
SMILES: CCCCC\C=C/C[C@@H](O)C(O)\C=C\C(O)C\C=C/CCCC(O)=O
Compound: legioliulin
SMILES: OC1=C2C(=O)OC(\C=C\C=C\C3=CC=CC=C3)=CC2=CC=C1
Compound: auricin
SMILES: [H][C@@]12CC(=O)O[C@]1([H])C1=C(C(=O)C3=C(C=CC=C3O)C1=O)[C@]1(O[C@H](C)CC(=O)[C@H]1OC1CCC(C(C)O1)N(C)C)O2
Compound: (aminooxy)acetic acid hemihydrochloride
SMILES: Cl.NOCC(O)=O.NOCC(O)=O
Compound: colibactin
SMILES: C[C@H]1CCC(=N1)C1=C(CC(=O)NCC(=O)C2=CSC(=N2)C(=O)C(=O)C2=CSC(CNC(=O)CC3=C(C(=O)NC33CC3)C3=N[C@@H](C)CC3)=N2)C2(CC2)NC1=O
Compound: siccayne
SMILES: C=1C(=C(C=C(C1)O)C#CC(=C)C)O
Compound: pestalodiol
SMILES: C=1(C(=C(C=C(C1)O)C#CC(=C)C)O)CC=C(C)C
Compound: 4-acetoxybenzyl alcohol
SMILES: CC(=O)OC1=CC=C(CO)C=C1
Compound: 4-cyanobenzyl alcohol
SMILES: C1(=CC=C(C=C1)C#N)CO
Compound: 4-cyanobenzaldehyde
SMILES: C1(=CC=C(C=C1)C#N)C([H])=O
Compound: 4-(trifluoromethyl)benzaldehyde
SMILES: C1(=CC=C(C=C1)C(F)(F)F)C=O
Compound: (5Z,9E,14Z)-(8xi,11R,12S)-11,12-epoxy-8-hydroxyicosa-5,9,14-trienoic acid
SMILES: CCCCC\C=C/C[C@@H]1O[C@@H]1\C=C\C(O)C\C=C/CCCC(O)=O
Compound: 4-(trifluoromethyl)benzyl alcohol
SMILES: C1(=CC=C(C=C1)C(F)(F)F)CO
Compound: iso-A82775C
SMILES: [C@]12([C@@H](C(C[C@@H]([C@@H]1O2)O)=C=CC(=C)C)O)CC=C(C)C
Compound: erdasporine A
SMILES: COC(=O)C1=C2C(=CN1)C1=C(NC3=CC(O)=CC=C13)C1=C2C2=CC=CC=C2N1
Compound: erdasporine B
SMILES: COC(=O)C1=C2C(=CN1)C1=C(NC3=CC=CC=C13)C1=C2C2=CC=CC=C2N1
Compound: erdasporine C
SMILES: COC(=O)C1NC(=O)C2=C3C(NC4=CC=CC=C34)=C3NC4=CC=CC=C4C3=C12
Compound: lavendiol
SMILES: C\C=C\C=C\C=C\C(=O)C(C)[C@@H](O)CCO
Compound: N-{alpha-D-Man-(1->3)-[alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-beta-D-GlcNAc}-AEAB
SMILES: CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](O)[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](CO)O[C@H]1NC1=CC=CC=C1C(=O)NCCN
Compound: alternapyrone
SMILES: CCC(C)\C=C(/C)CCCC(C)\C=C(/C)\C=C(/C)CC(C)C1=C(C)C(O)=C(C)C(=O)O1
Compound: 5(S)-HPETE
SMILES: CCCCC\C=C/C\C=C/C\C=C/C=C/[C@H](CCCC(O)=O)OO
Compound: mangicol A
SMILES: [H][C@@]12CC[C@H](C)[C@@]11[C@H](O)C[C@H](C)C1=C[C@@]1(C)CC[C@](C)(C[C@H](O)[C@H](O)[C@@](C)(O)CO)[C@@]21[H]
Compound: diazepinomicin
SMILES: CC(C)=CCC\C(\C)=C(\CC/C(/C)=C(\[H])/CN1C=2C=C(C=C(C2NC3=C(C=CC=C3O)C1=O)O)O)/[H]
Compound: luminmycin A
SMILES: CCCCCCC/C(/[H])=C(\[H])/C(/[H])=C(\[H])/C(=N/[C@]([C@](C)([H])O)([H])/C(=N/[C@]1(CCCCN=C(C(=C([H])[C@@](C)([H])N=C1O)[H])O)[H])/O)/O
Compound: 1-cyclopropyl-6-fluoro-4-oxo-7-(piperazin-1-yl)-N-[4-(5-thioxo-4,5-dihydro-1,3,4-oxadiazol-2-yl)phenyl]-1,4-dihydroquinoline-3-carboxamide
SMILES: FC1=CC2=C(C=C1N1CCNCC1)N(C=C(C(=O)NC1=CC=C(C=C1)C1=NNC(=S)O1)C2=O)C1CC1
Compound: S-[(2E,6E,10E)-geranylgeranyl]-L-glutathione(1-)
SMILES: [NH3+][C@@H](CCC(=O)N[C@@H](CSC/C=C(/CC\C=C(\CC/C=C(\C)/CCC=C(C)C)/C)\C)C(=O)NCC(=O)[O-])C(=O)[O-]
Compound: pectolinarin
SMILES: COC1=CC=C(C=C1)C1=CC(=O)C2=C(O)C(OC)=C(O[C@@H]3O[C@H](CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)C=C2O1
Compound: Glu-Asp-Asp
SMILES: N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC(O)=O)C(O)=O
Compound: alpha-L-Fucp-(1->2)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->3)-alpha-D-GalpNAc
SMILES: C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@@H]2[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@H](O)[C@@H]3NC(C)=O)[C@H](NC(C)=O)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O
Compound: dihydrofolic acid
SMILES: Nc1nc2NCC(CNc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)=Nc2c(=O)[nH]1
Compound: S-[(2E,6E,10E)-geranylgeranyl]-L-cysteinylglycine zwitterion
SMILES: [NH3+][C@@H](CSC/C=C(/CC\C=C(\CC/C=C(\C)/CCC=C(C)C)/C)\C)C(=O)NCC(=O)[O-]
Compound: 3'-deoxy-3',4'-didehydro-cytidine
SMILES: NC1=NC(=O)N(C=C1)[C@@H]1OC(CO)=C[C@H]1O
Compound: 1-phenyl-2-(decanoylamino)-3-morpholino-1-propanol
SMILES: O1CCN(CC(NC(=O)CCCCCCCCC)C(O)C2=CC=CC=C2)CC1
Compound: (3Z,5E)-dodecadienoyl-CoA(4-)
SMILES: [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)C\C=C/C=C/CCCCCC)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O
Compound: (3Z,5E)-dodecadienoate
SMILES: [O-]C(=O)C\C=C/C=C/CCCCCC
Compound: ddhGTP
SMILES: NC1=NC2=C(N=CN2[C@@H]2OC(COP(O)(=O)OP(O)(=O)OP(O)(O)=O)=C[C@H]2O)C(=O)N1
Compound: 3'-deoxy-3',4'-didehydro-CTP
SMILES: NC1=NC(=O)N(C=C1)[C@@H]1OC(COP(O)(=O)OP(O)(=O)OP(O)(O)=O)=C[C@H]1O
Compound: ddhUTP
SMILES: O[C@@H]1C=C(COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O[C@H]1N1C=CC(=O)NC1=O
Compound: ddhGMP
SMILES: P(OCC=1O[C@@H](N2C=3N=C(N)NC(=O)C3N=C2)[C@H](O)C1)(O)(O)=O
Compound: ddhCMP
SMILES: P(OCC=1O[C@@H](N2C=CC(=NC2=O)N)[C@H](O)C1)(O)(O)=O
Compound: 10-formyldihydrofolic acid
SMILES: [H]C(=O)N(CC1=Nc2c(NC1)nc(N)[nH]c2=O)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Compound: ddhUMP
SMILES: P(OCC=1O[C@@H](N2C=CC(NC2=O)=O)[C@H](O)C1)(O)(O)=O
Compound: alpha-D-Galp-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->3)-GalpNAc
SMILES: C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@@H]3[C@@H](CO)O[C@@H](O[C@H]4[C@@H](O)[C@@H](CO)OC(O)[C@@H]4NC(C)=O)[C@H](NC(C)=O)[C@H]3O[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O
Compound: Arg-Asp-Asp
SMILES: N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC(O)=O)C(O)=O
Compound: preaustinoid A2
SMILES: [C@@]12([C@@]3([C@@]([C@]4([C@](C(OC(C=C4)=O)(C)C)([H])CC3)C)([H])C[C@](C1=C)(C(=O)[C@@](C2=O)(O)C)C)C)C(=O)OC
Compound: 1-(10Z-heptadecenoyl)-2-(9Z-octadecenoyl)-sn-glycero-3-phosphoethanolamine zwitterion
SMILES: O(P(=O)(OCC[NH3+])[O-])C[C@H](OC(=O)CCCCCCC/C=C\CCCCCCCC)COC(CCCCCCCC/C=C\CCCCCC)=O
Compound: 1-(10Z-heptadecenoyl)-2-hexadecanoyl-sn-glycero-3-phosphoethanolamine zwitterion
SMILES: O(P(=O)(OCC[NH3+])[O-])C[C@H](OC(=O)CCCCCCCCCCCCCCC)COC(CCCCCCCC/C=C\CCCCCC)=O
Compound: preaustinoid A3
SMILES: [C@@]12([C@@]3(C(=C([C@]4(CC3)C(OC(C=C4)=O)(C)C)C)C[C@](C1=C)(C(=O)[C@@](C2=O)(O)C)C)C)C(=O)OC
Compound: hexan-2-yl benzoate
SMILES: C(C)(OC(C=1C=CC=CC1)=O)CCCC
Compound: hexan-3-yl benzoate
SMILES: C(CC)(OC(C=1C=CC=CC1)=O)CCC
Compound: alpha-D-GalpNAc-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->3)-GalpNAc
SMILES: C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@@H]3[C@@H](CO)O[C@@H](O[C@H]4[C@@H](O)[C@@H](CO)OC(O)[C@@H]4NC(C)=O)[C@H](NC(C)=O)[C@H]3O[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O
Compound: (6S)-5,6,7,8-tetrahydrofolic acid
SMILES: Nc1nc2NC[C@H](CNc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)Nc2c(=O)[nH]1
Compound: protoaustinoid A
SMILES: [C@@]12([C@@]3([C@]([C@]4([C@](CC3)(C([C@@H](CC4)O)(C)C)[H])C)(C[C@](C1=C)(C(=O)[C@H](C2=O)C)C)[H])C)C(=O)OC
Compound: gougerotin
SMILES: CNCC(=O)N[C@H](CO)C(=O)N[C@H]1[C@H](O)[C@@H](O)[C@@H](O[C@@H]1C(N)=O)N1C=CC(N)=NC1=O
Compound: fragin zwitterion
SMILES: CCCCCCCC(=O)NCC(C(C)C)/[N+](=N/O)/[O-]
Compound: beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-{beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)}-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-[alpha-L-Fucp-(1->6)]-beta-D-GlcpNAc
SMILES: C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](O)[C@H](NC(C)=O)[C@@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O
Compound: fragin
SMILES: CCCCCCCC(=O)NCC(C(C)C)N(N=O)O
Compound: Lys-Lys-Leu
SMILES: CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCCN)C(O)=O
Compound: 10-epi-pyriculol
SMILES: C/C=C/[C@H](O)[C@@H](O)/C=C/C1=CC=CC(O)=C1C=O
Compound: salinipyrone A
SMILES: CC[C@@H](O)[C@@H](C)\C=C(/C)\C=C\C1=C(C)C(O)=C(C)C(=O)O1
Compound: Lys-Leu-Ser
SMILES: CC(C)C[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CO)C(O)=O
Compound: Glu-Glu-Leu
SMILES: CC(C)C[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](N)CCC(O)=O)C(O)=O
Compound: (6R)-5,10-methylenetetrahydrofolate(2-)
SMILES: [H][C@]12CNc3nc(N)[nH]c(=O)c3N1CN(C2)c1ccc(cc1)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O
Compound: Glu-Glu-Lys
SMILES: NCCCC[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](N)CCC(O)=O)C(O)=O
Compound: L-2-amino-4-methoxy-trans-but-3-enoic acid
SMILES: CO/C=C/[C@H](N)C(=O)O
Compound: 3,7-dihydroxytropolone
SMILES: OC1=CC=CC(O)=C(O)C1=O
Compound: gibepyrone A
SMILES: C\C=C(/C)C1=CC=C(C)C(=O)O1
Compound: lasalocid(1-)
SMILES: [H][C@@]1(O[C@@](CC)(C[C@@H]1C)[C@@]1([H])CC[C@](O)(CC)[C@H](C)O1)[C@@H](CC)C(=O)[C@@H](C)[C@@H](O)[C@H](C)CCC1=C(C([O-])=O)C(O)=C(C)C=C1
Compound: xenocyloin A
SMILES: C=1C=C2C(=CC1)NC=C2C[C@@H](C(C(C)C)=O)O
Compound: xenocyloin B
SMILES: C=1C=C2C(=CC1)NC=C2C[C@@H](C([C@H](CC)C)=O)O
Compound: xenocyloin C
SMILES: C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(C(C)C)=O)OC(C)=O
Compound: xenocyloin D
SMILES: C1=CC=C2C(=C1)C(=CN2)C[C@@H](C([C@H](CC)C)=O)OC(C)=O
Compound: 10-formyltetrahydrofolic acid
SMILES: [H]C(=O)N(CC1CNC2=C(N1)C(=O)NC(N)=N2)C1=CC=C(C=C1)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Compound: xenocyloin E
SMILES: C1=CC=C2C(=C1)C(=CN2)C[C@H](OC(CC)=O)C([C@H](CC)C)=O
Compound: xenocyloin F
SMILES: C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(C(C)C)=O)OC(CC)=O
Compound: xenocyloin G
SMILES: C=12C(=CC=CC1)N(C=C2C[C@@H](C(C(C)C)=O)O)C
Compound: xenocyloin H
SMILES: C=1C=C2C(=CC1)N(C=C2CC(C(C(C)C)=O)OC(C)=O)C
Compound: Glu-Asp-Arg
SMILES: N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O
Compound: xenocyloin I
SMILES: C=1C=C2C(=CC1)N(C=C2C[C@@H](C(CC(C)C)=O)O)C
Compound: xenocyloin J
SMILES: C=1C=C2C(=CC1)N(C=C2C[C@@H](C(C(C)CC)=O)O)C
Compound: S-(acetaldehyde)-L-cysteine zwitterion
SMILES: [O-]C([C@H](CSCC=O)[NH3+])=O
Compound: paraherquonin
SMILES: [C@@]12([C@@]3(C=C4C([C@H]([C@@]1(C[C@@]5([C@@]6(C2=C([C@@H](O[C@@]6(OC5=O)[H])C)O3)O)C)[H])C)=CC(OC4(C)C)=O)[H])C
Compound: (6R)-5,10-methenyltetrahydrofolic acid
SMILES: [H][C@]12CNc3nc(N)[nH]c(=O)c3[N+]1=CN(C2)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Compound: protoaustinoid B
SMILES: [C@@]12([C@@]3([C@]([C@]4([C@](CC3)(C(C(CC4)=O)(C)C)[H])C)(C[C@](C1=C)(C(=O)[C@H](C2=O)C)C)[H])C)C(=O)OC
Compound: homoserine betaine
SMILES: OCC[C@H]([N+](C)(C)C)C([O-])=O
Compound: jawsamycin
SMILES: C[C@@H]1C[C@H]1\C=C\[C@@H]1C[C@H]1[C@@H]1C[C@H]1[C@@H]1C[C@H]1[C@@H]1C[C@H]1\C=C\C=C\C(=O)NC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1CCC(=O)NC1=O
Compound: 3-hydroxylauroyl-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(O)CCCCCCCCC)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O
Compound: (S)-(+)-1-indanol
SMILES: O[C@H]1CCC2=CC=CC=C12
Compound: shanorellin
SMILES: CC1=C(O)C(=O)C(CO)=C(C)C1=O
Compound: asperlactone
SMILES: [H][C@]1(OC(=O)C(=C1)[C@@H]1O[C@H]1C)[C@H](C)O
Compound: aspyrone
SMILES: [H][C@@]1(C)O[C@@]1([H])C1=C[C@H](O)[C@@H](C)OC1=O
Compound: streptazone E
SMILES: C\C=C\C=C1/C=CC2=C1C(=O)CCN2
Compound: 5-isoprenylindole-3-carboxylate beta-D-glycosyl ester
SMILES: CC(=CCC1=CC2=C(C=C1)C(=CN2)C(=O)O[C@H]3[C@@H]([C@H](C=C(O3)C(=O)O)O)O)C
Compound: 5-formimidoyltetrahydrofolic acid
SMILES: [H]C(=N)N1[C@@H](CNc2ccc(cc2)C(=O)N[C@@H](CCC(O)=O)C(O)=O)CNc2nc(N)[nH]c(=O)c12
Compound: perquinoline A
SMILES: C1=CC(=CC=C1)CC2(C3=C(C(N4C2(CCC4=O)O)C(NCCCC(=O)O)=O)C=C(C=C3O)O)N
Compound: perquinoline B
SMILES: C1=CC(=CC=C1)CC2(C3=C(C(N4C2(CCC4=O)O)C(NCCC(=O)O)=O)C=C(C=C3O)O)N
Compound: perquinoline C
SMILES: C1=CC(=CC=C1)CC2(C3=C(C(N4C2(CCC4=O)O)C(NCCCC(=O)O)=O)C=C(C=C3O)O)O
Compound: 2-methyl-1-tetralone
SMILES: CC1CCC2=CC=CC=C2C1=O
Compound: 5-formyltetrahydrofolic acid
SMILES: [H]C(=O)N1C(CNc2ccc(cc2)C(=O)N[C@@H](CCC(O)=O)C(O)=O)CNc2nc(N)[nH]c(=O)c12
Compound: alpha-D-Galp-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->3)-D-GalpNAc
SMILES: C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@@H](O)[C@@H](CO)OC(O)[C@@H]4NC(C)=O)[C@@H]3NC(C)=O)O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O
Compound: N-acetyl-alpha-neuraminosyl-(2->3)-beta-D-galactosyl-(1->3)-N-acetyl-D-galactosamine(1-)
SMILES: OC1[C@@H]([C@H]([C@@H](O)[C@H](O1)CO)O[C@H]2[C@@H]([C@@H](O[C@]3(O[C@]([C@@H]([C@H](C3)O)NC(C)=O)([C@@H]([C@H](O)CO)O)[H])C([O-])=O)[C@H]([C@H](O2)CO)O)O)NC(C)=O
Compound: N-acetyl-alpha-neuraminosyl-(2->3)-beta-D-galactosyl-(1->3)-[N-acetyl-alpha-neuraminosyl-(2->6)]-N-acetyl-D-galactosamine(2-)
SMILES: OC1[C@@H]([C@H]([C@@H](O)[C@H](O1)CO[C@]2(O[C@]([C@@H]([C@H](C2)O)NC(C)=O)([C@@H]([C@H](O)CO)O)[H])C([O-])=O)O[C@H]3[C@@H]([C@@H](O[C@]4(O[C@]([C@@H]([C@H](C4)O)NC(C)=O)([C@@H]([C@H](O)CO)O)[H])C([O-])=O)[C@H]([C@H](O3)CO)O)O)NC(C)=O
Compound: monascorubrin
SMILES: CCCCCCCC(=O)C1=C2C=C3C=C(OC=C3C(=O)[C@]2(C)OC1=O)\C=C\C
Compound: verruculide C
SMILES: C12=C(C(=CC(=C2C(O[C@@H](C1)C)=O)O)O)C/C=C(\C)/CC/C=C(\C)/CCC=C(C)C
Compound: 5-methyltetrahydrofolic acid
SMILES: CN1C(CNC2=CC=C(C=C2)C(=O)N[C@@H](CCC(O)=O)C(O)=O)CNC2=C1C(=O)NC(N)=N2
Compound: verruculide C epoxide
SMILES: C12=C(C(=CC(=C2C(O[C@@H](C1)C)=O)O)O)C/C=C(\C)/CC/C=C(\C)/CC[C@H]3C(C)(C)O3