MonarchInit/C3PO huggingface dataset:
Compound: 5'-(dimethylsulfonio)-5'-deoxyadenosine
SMILES: N1([C@H]2[C@@H]([C@@H]([C@H](O2)C[S+](C)C)O)O)C3=C(C(N)=NC=N3)N=C1
Compound: 7,8-dioxononanoic acid
SMILES: O=C(CCCCCC(O)=O)C(=O)C
Compound: 2,6-anhydro-3-deoxy-7-O-phosphono-D-manno-heptonic acid
SMILES: P(OC[C@H]1O[C@@H](C[C@@H](O)[C@@H]1O)C(O)=O)(O)(O)=O
Compound: 1,3,7,9-tetramethyluric acid
SMILES: CN1C(=O)N(C)C2=C1N(C)C(=O)N(C)C2=O
Compound: thiocitrulline
SMILES: S=C(NCCCC(N)C(O)=O)N
Compound: alpha-D-Manp-(1->2)-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-ManpO[CH2]3NH2
SMILES: [C@H]1([C@H]([C@H]([C@@H]([C@H](O1)CO[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O)O)O[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)OCCCN
Compound: alpha-D-Manp-(1->2)-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)]-beta-D-ManpO[CH2]3NH2
SMILES: [C@@H]1([C@H]([C@H]([C@@H]([C@H](O1)CO[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O)O)O[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)OCCCN
Compound: 3-methyldodecanoyl-CoA
SMILES: C(C(CCCCCCCCC)C)C(SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]1O[C@@H](N2C3=C(C(=NC=N3)N)N=C2)[C@@H]([C@@H]1OP(O)(O)=O)O)(=O)O)(=O)O)(C)C)O)=O)=O
Compound: alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->3)-[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-ManpO[CH2]5NH2
SMILES: [C@H]1([C@H]([C@H]([C@@H]([C@H](O1)CO[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@@H]9[C@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)OCCCCCN
Compound: alpha-D-galactosyl ditrans,octacis-undecaprenyl diphosphate
SMILES: O(P(OP(O[C@H]1O[C@@H]([C@@H]([C@@H]([C@H]1O)O)O)CO)(O)=O)(O)=O)C/C=C(/C)\CC/C=C(/C)\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)/C)/C)/C)/C)/C)/C
Compound: CDP-4-dehydro-6-deoxy-alpha-D-glucose
SMILES: C=1N(C(N=C(C1)N)=O)[C@@H]2O[C@@H]([C@H]([C@H]2O)O)COP(OP(O[C@@H]3[C@@H]([C@H](C([C@H](O3)C)=O)O)O)(=O)O)(=O)O
Compound: N-hexadecanoyl-O-(1-octadecanoyl-2-oleoyl-sn-glycero-3-phospho)-L-serine
SMILES: C(=O)(N[C@H](C(=O)O)COP(OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC)(=O)O)CCCCCCCCCCCCCCC
Compound: N-hexadecanoyl-O-(1-octadecanoyl-sn-glycero-3-phospho)-L-serine
SMILES: C(=O)(N[C@H](C(=O)O)COP(OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCC)O)(=O)O)CCCCCCCCCCCCCCC
Compound: 3,5-Di-O-galloyl-4-O-digalloylquinic acid
SMILES: OC(=O)[C@@]1(O)C[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)[C@@H](C1)OC(=O)c1cc(O)c(O)c(O)c1
Compound: N-hexadecanoyl-1-[(1Z)-octadecenoyl]-2-oleoyl-sn-glycero-3-phosphoethanolamine
SMILES: C(CCCCCCC/C=C\CCCCCCCC)(=O)O[C@@H](COP(=O)(OCCNC(CCCCCCCCCCCCCCC)=O)O)CO/C=C\CCCCCCCCCCCCCCCC
Compound: (2E)-3-[4-(hexopyranosyloxy)-3-methoxyphenyl]prop-2-enoic acid
SMILES: COC=1C=C(C=CC1OC2C(C(C(C(CO)O2)O)O)O)/C=C/C(=O)O
Compound: 3-hydroxy-2-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-yl]oxy}propyl beta-D-glucopyranoside
SMILES: O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OCC(OC/C=C/C2=CC(OC)=C(O)C=C2)CO)CO
Compound: 2,6-dihydroxy-2-[(4-hydroxyphenyl)methyl]-3-oxo-2,3-dihydro-1-benzofuran-4-yl hexopyranoside
SMILES: C=1C=C(C=CC1CC2(C(C3=C(C=C(C=C3O2)O)OC4C(C(C(C(CO)O4)O)O)O)=O)O)O
Compound: (2R,3R)-3-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-2-{4-[(1E)-3-hydroxyprop-1-en-1-yl]-2-methoxyphenoxy}propyl beta-D-glucopyranoside
SMILES: C=1(C=C(C=CC1O)[C@H]([C@H](OC2=CC=C(C=C2OC)/C=C/CO)CO[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO)O)OC
Compound: 4-hydroxy-2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]butyl hexopyranoside
SMILES: C=1C=C(C=C(C1O)OC)CC(C(COC2C(C(C(C(O2)CO)O)O)O)CC3=CC(=C(C=C3)O)OC)CO
Compound: 4-[(2R,3R)-4-(4-hydroxy-3-methoxyphenyl)-2,3-bis(hydroxymethyl)butyl]-2-methoxyphenyl beta-D-glucopyranoside
SMILES: C1(=CC(=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O)O)O)OC)C[C@@H](CO)[C@H](CO)CC3=CC(=C(C=C3)O)OC
Compound: 4-[7-(hexopyranosyloxy)-5-hydroxy-4-oxo-4H-1-benzopyran-2-yl]phenyl 6-deoxyhexopyranoside
SMILES: C1(C)C(O)C(C(C(O1)OC2=CC=C(C3=CC(C4=C(C=C(OC5C(C(C(C(CO)O5)O)O)O)C=C4O3)O)=O)C=C2)O)O
Compound: kaempferol 3-O-beta-D-glucopyranosyl-7-O-beta-L-rhamnopyranoside
SMILES: C[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C5=CC=C(C=C5)O)O)O)O)O
Compound: 5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-1-benzopyran-3-yl 6-O-(6-deoxyhexopyranosyl)hexopyranoside
SMILES: CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC=3C(=O)C=4C(=CC(=CC4OC3C=5C=CC(=CC5)O)O)O)O)O)O)O)O)O
Compound: Kaempferol-3-glucoside-3''-rhamnoside
SMILES: O([C@@H]1[C@@H](O)[C@H](OC=2C(C3=C(C=C(C=C3OC2C4=CC=C(C=C4)O)O)O)=O)O[C@@H]([C@H]1O)CO)[C@@H]5O[C@H]([C@H](O)[C@@H](O)[C@H]5O)C
Compound: alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-[beta-D-Galp-(1->4)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcpNAc-(1->4)-[alpha-L-Fucp-(1->6)]-beta-D-GlcpNAc
SMILES: O[C@H]1[C@@H]([C@@H]([C@H](O[C@@H]1CO)O[C@@H]2[C@@H]([C@@H](O[C@@H]([C@H]2O)CO[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O[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[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)O)O)O)O)NC(C)=O)O[C@H]7[C@@H]([C@H]([C@@H](O[C@@H]7CO)O[C@H]8[C@@H]([C@H]([C@@H](O[C@@H]8CO[C@H]9[C@H]([C@@H]([C@@H]([C@@H](O9)C)O)O)O)O)NC(C)=O)O)NC(C)=O)O)O)O[C@H]%10[C@@H]([C@H]([C@@H]([C@H](O%10)CO)O[C@H]%11[C@@H]([C@H]([C@H]([C@H](O%11)CO)O)O[C@]%12(O[C@]([C@@H]([C@H](C%12)O)NC(C)=O)([C@@H]([C@@H](CO)O)O)[H])C(O)=O)O)O)NC(C)=O)O
Compound: 1-oleoyl-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl]-sn-glycero-3-phosphate
SMILES: [C@@H](COC(CCCCCCC/C=C\CCCCCCCC)=O)(COP(O)(=O)O)OC(CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O
Compound: 5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-1-benzopyran-3-yl 2-O-hexopyranosylhexopyranoside
SMILES: C1=CC(=CC=C1C2=C(C(=O)C=3C(=CC(=CC3O2)O)O)OC4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)CO)O)O)O)O
Compound: 3-(4-hydroxyphenyl)-1-{2,4,6-trihydroxy-3,5-bis(2S,3R,4R,5S,6R)[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl}propan-1-one
SMILES: O1[C@]([C@H](O)[C@@H](O)[C@H](O)[C@H]1CO)(C2=C(O)C([C@@]3(O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO)[H])=C(O)C(=C2O)C(=O)CCC4=CC=C(O)C=C4)[H]
Compound: 3-(hexopyranosyloxy)-2-hydroxypropyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
SMILES: OCC1C(C(C(C(OCC(COC(CCCCCCC/C=C\C/C=C\C/C=C\CC)=O)O)O1)O)O)O
Compound: Keioside
SMILES: O1C(C(O)C(O)C(O)C1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(OC)=C(O)C=C4)COC5OC(C(O)C(O)C5O)C
Compound: 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-1-benzopyran-3-yl 6-O-{6-deoxy-2-O-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]-alpha-L-mannopyranosyl}-beta-D-glucopyranoside
SMILES: [C@@H]1([C@@H]([C@@](CO1)(O)CO)O)O[C@H]2[C@H](OC[C@H]3O[C@@H](OC=4C(C5=C(C=C(C=C5OC4C6=CC(=C(C=C6)O)O)O)O)=O)[C@H](O)[C@@H](O)[C@@H]3O)O[C@H]([C@H](O)[C@H]2O)C
Compound: beta-D-fructofuranose 1-phosphate
SMILES: O(C[C@]1(O[C@@H]([C@H]([C@@H]1O)O)CO)O)P(O)(=O)O
Compound: 4-{(1S,3aR,4S,6aR)-4-[4-(hexopyranosyloxy)-3-methoxyphenyl]tetrahydro-1H,3H-furo[3,4-c]furan-1-yl}-2-methoxyphenyl hexopyranoside
SMILES: [C@@H]1(OC[C@]2([C@]1([H])CO[C@@H]2C3=CC(=C(OC4C(C(C(C(O4)CO)O)O)O)C=C3)OC)[H])C5=CC=C(OC6OC(C(C(C6O)O)O)CO)C(OC)=C5
Compound: 7-[(6-deoxyhexopyranosyl)oxy]-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-1-benzopyran-3-yl 2-O-(6-deoxyhexopyranosyl)hexopyranoside
SMILES: C1(C(C(O)C(O)C(O1)OC2C(C(C(OC2OC=3C(C4=C(C=C(C=C4OC3C5=CC=C(C=C5)O)OC6C(C(C(C(O6)C)O)O)O)O)=O)CO)O)O)O)C
Compound: 5-{4-[4-(hexopyranosyloxy)-3,5-dimethoxyphenyl]tetrahydro-1H,3H-furo[3,4-c]furan-1-yl}-2-methoxyphenyl hexopyranoside
SMILES: C1(OCC2C1COC2C3=CC(=C(C(OC)=C3)OC4OC(C(O)C(O)C4O)CO)OC)C=5C=CC(=C(C5)OC6OC(C(O)C(O)C6O)CO)OC
Compound: (2S)-3-[(6-O-beta-L-glucopyranosyl-beta-L-galactopyranosyl)oxy]-2-hydroxypropyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
SMILES: [C@@H]1([C@H](O)[C@@H](O)[C@@H]([C@@H](OC[C@H]2[C@H]([C@H]([C@@H]([C@@H](OC[C@@H](COC(CCCCCCC/C=C\C/C=C\C/C=C\CC)=O)O)O2)O)O)O)O1)O)CO
Compound: (3R,5R)-3,4,5-tris{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-1-hydroxycyclohexane-1-carboxylic acid
SMILES: O(C1[C@H](OC(=O)/C=C/C2=CC(O)=C(O)C=C2)CC(O)(C[C@H]1OC(=O)/C=C/C3=CC(O)=C(O)C=C3)C(O)=O)C(=O)/C=C/C4=CC(O)=C(O)C=C4
Compound: 4-sulfophenylalanyl-4-sulfophenylalanyl-4-sulfophenylalanyl-4-sulfophenylalanine
SMILES: S(O)(=O)(=O)C1=CC=C(CC(N(C(=O)C(N(C(=O)C(N([H])[H])CC2=CC=C(S(O)(=O)=O)C=C2)[H])CC3=CC=C(S(O)(=O)=O)C=C3)[H])C(=O)N(C(CC4=CC=C(S(O)(=O)=O)C=C4)C(O)=O)[H])C=C1
Compound: beta-D-Galp-(1->4)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-[alpha-Neup5Gc-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)]-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: O[C@H]1[C@@H]([C@@H]([C@H](O[C@@H]1CO[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O[C@]5(O[C@]([C@@H]([C@@H](CO)O)O)([H])[C@H](NC(CO)=O)[C@@H](O)C5)C(=O)O)O)O)O)NC(C)=O)O[C@@H]6[C@@H]([C@@H](O[C@@H]([C@H]6O)CO[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O[C@@H]9[C@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O[C@H]%10[C@@H]([C@H]([C@@H](O[C@@H]%10CO)O[C@H]%11[C@@H]([C@H]([C@@H](O[C@@H]%11CO)O)NC(C)=O)O)NC(C)=O)O)O)O)O[C@@H]%12[C@H]([C@H]([C@@H]([C@H](O%12)CO)O)O)O[C@H]%13[C@@H]([C@H]([C@@H]([C@H](O%13)CO)O[C@H]%14[C@@H]([C@H]([C@H]([C@H](O%14)CO)O[C@H]%15[C@@H]([C@H]([C@H]([C@H](O%15)CO)O)O)O)O)O)O)NC(C)=O
Compound: (2E,2'E)-N,N'-(butane-1,4-diyl)bis[3-(4-hydroxyphenyl)-N-(3-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino}propyl)prop-2-enamide]
SMILES: O=C(N(CCCCN(CCCN(C(=O)/C=C/C1=CC=C(O)C=C1)[H])C(=O)/C=C/C2=CC=C(O)C=C2)CCCN(C(=O)/C=C/C3=CC=C(O)C=C3)[H])/C=C/C4=CC=C(O)C=C4
Compound: 8-[6-(3-{[6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl]oxy}-5,7-dihydroxy-4-oxo-4H-1-benzopyran-2-yl)-2,3-dihydroxyphenyl]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-1-benzopyran-3-yl 6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside
SMILES: C1(=C(C=CC(=C1O)O)C=2OC3=C(C(C2O[C@@H]4O[C@@H]([C@H]([C@@H]([C@H]4O)O)O)CO[C@@H]5O[C@H]([C@@H]([C@H]([C@H]5O)O)O)C)=O)C(=CC(=C3)O)O)C=6C=7OC(C8=CC(=C(C=C8)O)O)=C(C(C7C(=CC6O)O)=O)O[C@@H]9O[C@@H]([C@H]([C@@H]([C@H]9O)O)O)CO[C@@H]%10O[C@H]([C@@H]([C@H]([C@H]%10O)O)O)C
Compound: 2-hydroxy-2-(4-hydroxybenzyl)succinic acid
SMILES: OC(CC1=CC=C(O)C=C1)(CC(O)=O)C(O)=O
Compound: 2-{[(2E)-3-(4-hydroxyphenyl)-2-propenoyl]oxy}succinic acid
SMILES: O(C(\C=C\C=1C=CC(=CC1)O)=O)C(CC(=O)O)C(O)=O
Compound: (2S,3S)-3,5,7-Trihydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-4H-chromen-4-one
SMILES: O1[C@H]([C@H](O)C(=O)C=2C1=CC(O)=CC2O)C3=CC=C(O)C=C3
Compound: Magnolioside
SMILES: O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=C(OC)C=C3OC(=O)C=CC3=C2)CO
Compound: (1S,3S,4R,5R)-3-{[(2E)-3-(3,4-dihydroxyphenyl)-2-propenoyl]oxy}-1,4,5-trihydroxycyclohexanecarboxylic acid
SMILES: C=1C=C(C(=CC1/C=C/C(=O)O[C@H]2C[C@@](C[C@H]([C@H]2O)O)(C(=O)O)O)O)O
Compound: 4-O-beta-D-glucosyl-trans-ferulic acid
SMILES: COC1=CC(\C=C\C(O)=O)=CC=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
Compound: 6-hydroxy-2,6-dimethyl-2,7-octadien-1-yl D-glucopyranoside
SMILES: O[C@H]1C(O[C@@H]([C@H]([C@@H]1O)O)CO)OCC(=CCCC(C=C)(C)O)C
Compound: 1,3,5-trihydroxy-4-{[(2E)-3-(3-hydroxy-4-methoxyphenyl)-2-propenoyl]oxy}cyclohexanecarboxylic acid
SMILES: C1=CC(OC)=C(C=C1/C=C/C(OC2C(CC(CC2O)(O)C(O)=O)O)=O)O
Compound: hexyl 6-O-pentopyranosylhexopyranoside
SMILES: C1(C(OCCCCCC)OC(COC2OCC(C(C2O)O)O)C(C1O)O)O
Compound: 2-(5-acetyl-2,3-dihydro-1-benzofuran-2-yl)-2-propen-1-yl 3-methyl-2-butenoate
SMILES: C1(=CC=C2C(=C1)CC(O2)C(COC(C=C(C)C)=O)=C)C(=O)C
Compound: 1-(2,4-Dihydroxy-6-methoxy-3,5-dimethylphenyl)-3-phenyl-1-propanone
SMILES: O(C=1C(C(=O)CCC2=CC=CC=C2)=C(O)C(=C(O)C1C)C)C
Compound: {2-[5-(hexopyranosyloxy)pent-2-en-1-yl]-3-oxocyclopentyl}acetic acid
SMILES: O1C(C(O)C(O)C(O)C1OCCC=CCC2C(CCC2=O)CC(O)=O)CO
Compound: (9Z)-5,8,11-trihydroxy-9-octadecenoic acid
SMILES: CCCCCCCC(/C=C\C(O)CCC(CCCC(O)=O)O)O
Compound: (15Z)-9,12,13-trihydroxy-15-octadecenoic acid
SMILES: C(/C=C\CC(C(CCC(O)CCCCCCCC(=O)O)O)O)C
Compound: beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-[alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)]-alpha-D-Manp-(1->6)-{alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->6)]-alpha-D-Manp-(1->3)}-beta-D-Man-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc
SMILES: [C@H]1([C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)OC[C@H]2O[C@@H]([C@H]([C@H]([C@@H]2O)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O[C@@H]4[C@@H]([C@@H](O[C@@H]([C@H]4O)CO[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O[C@]8(O[C@]([C@@H]([C@@H](CO)O)O)([H])[C@H](NC(C)=O)[C@@H](O)C8)C(=O)O)O)O)NC(C)=O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O[C@H]%10[C@@H]([C@H]([C@H]([C@H](O%10)CO)O)O)O)O)NC(=O)C)O)O[C@H]%11[C@@H]([C@H]([C@@H](O[C@@H]%11CO)O[C@H]%12[C@@H]([C@H]([C@@H](O[C@@H]%12CO)O)NC(C)=O)O)NC(C)=O)O)O
Compound: (2E)-N-[2-(3,4-dihydroxyphenyl)ethyl]-3-(3,4-dimethoxyphenyl)acrylamide
SMILES: C1=C(OC)C(=CC(/C=C/C(NCCC2=CC(=C(C=C2)O)O)=O)=C1)OC
Compound: Gaultherin
SMILES: O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC=2C(=CC=CC2)C(OC)=O)CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O
Compound: 2-phenylethyl 2-O-beta-D-xylopyranosyl-beta-D-glucopyranoside
SMILES: C1(=CC=CC=C1)CCO[C@H]2[C@@H]([C@@H](O)[C@H](O)[C@H](O2)CO)O[C@H]3[C@H](O)[C@@H](O)[C@H](O)CO3
Compound: (3E)-1-hydroxy-4-[(1R)-2,6,6-trimethyl-4-oxo-2-cyclohexen-1-yl]-3-buten-2-yl beta-D-glucopyranoside
SMILES: O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC(\C=C\[C@@H]2C(CC(=O)C=C2C)(C)C)CO)CO
Compound: (3Z)-4-[(1S)-1-Hydroxy-2,6,6-trimethyl-4-oxo-2-cyclohexen-1-yl]-3-buten-2-yl beta-D-glucopyranoside
SMILES: O([C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)CO)C(\C=C\[C@]2(C(=CC(CC2(C)C)=O)C)O)C
Compound: 2,4-dihydroxyheptadecyl acetate
SMILES: OC(CCCCCCCCCCCCC)CC(O)COC(=O)C
Compound: 1,5-anhydro-1-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-6-yl]hexitol
SMILES: O1C(C(O)C(O)C(O)C1CO)C2=C(O)C3=C(OC(=CC3=O)C4=CC=C(O)C=C4)C=C2O
Compound: 1,5-anhydro-1-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-6-yl]hexitol
SMILES: O1C(C(O)C(O)C(O)C1CO)C2=C(O)C3=C(OC(=CC3=O)C4=CC(O)=C(O)C=C4)C=C2O
Compound: (1xi)-1,5-anhydro-1-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-1-benzopyran-8-yl]-D-galactitol
SMILES: O[C@H]1C(O[C@@H]([C@H](O)[C@@H]1O)CO)C=2C(=CC(=C3C(C=C(OC23)C=4C=C(C(=CC4)O)O)=O)O)O
Compound: 3,5-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-chromen-7-yl hexopyranoside
SMILES: C=1(C=C2OC(C(C(C2=C(C1)O)=O)O)C=3C=CC(=CC3)O)OC4C(C(C(C(O4)CO)O)O)O
Compound: eriodictyol 7-O-beta-D-glucopyranoside
SMILES: OC[C@H]1O[C@@H](OC2=CC3=C(C(=O)C[C@H](O3)C3=CC(O)=C(O)C=C3)C(O)=C2)[C@H](O)[C@@H](O)[C@@H]1O
Compound: (2E)-4-{4-[2-(7-methoxy-1,3-benzodioxol-5-yl)ethyl]phenoxy}-2-methyl-2-buten-1-ol
SMILES: C=1(C2=C(C=C(C1)CCC=3C=CC(=CC3)OC/C=C(/CO)\C)OCO2)OC
Compound: (3R)-3,7-dimethyl-1,6-octadien-3-yl 6-O-alpha-L-arabinopyranosyl-beta-D-glucopyranoside
SMILES: C1[C@H](O)[C@@H]([C@H]([C@@H](O1)OC[C@H]2O[C@@H](O[C@](CCC=C(C)C)(C=C)C)[C@H](O)[C@@H](O)[C@@H]2O)O)O
Compound: 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-4H-chromen-3-yl hexopyranoside
SMILES: COC=1C=C(C=CC1O)C2=C(C(=O)C=3C(=CC(=CC3O2)O)O)OC4C(C(C(C(O4)CO)O)O)O
Compound: Sibiricose A1
SMILES: O1[C@@](O[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)COC(=O)/C=C/C3=CC(OC)=C(O)C(OC)=C3)([C@@H](O)[C@H](O)[C@H]1CO)CO
Compound: Farnesiferol A
SMILES: OC1C(C2C(C(C(CC2)=C)COC3=CC=4OC(=O)C=CC4C=C3)(CC1)C)(C)C
Compound: N-{(2E)-3-[2-(4-Hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]-2-propenoyl}glutamic acid
SMILES: C12=C(C(=CC(=C1)/C=C/C(NC(CCC(O)=O)C(O)=O)=O)OC)OC(C2CO)C3=CC(=C(C=C3)O)OC
Compound: 5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3-(pentopyranosyloxy)-4H-chromen-7-yl 6-deoxyhexopyranoside
SMILES: C1(OC2C(C(C(C(O2)C)O)O)O)=CC(=C3C(=C1)OC(=C(C3=O)OC4C(C(C(CO4)O)O)O)C5=CC=C(O)C=C5)O
Compound: nitroso-dapsone
SMILES: S(C1=CC=C(C=C1)N=O)(C2=CC=C(C=C2)N)(=O)=O
Compound: 5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]-8-(3,4,5-trihydroxytetrahydro-2H-pyran-2-yl)-4H-chromen-4-one
SMILES: O1C(C(O)C(O)C(O)C1CO)C2=C(O)C(C3OCC(O)C(O)C3O)=C4OC(=CC(=O)C4=C2O)C5=CC=C(O)C=C5
Compound: 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl 6-O-beta-D-xylopyranosyl-beta-D-glucopyranoside
SMILES: OC1=C(C=C(C2=C(C(C3=C(C=C(C=C3O2)O)O)=O)O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)CO[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)C=C1)O
Compound: 4-[4-(4-hydroxy-3-methoxyphenyl)tetrahydro-1H,3H-furo[3,4-c]furan-1-yl]-2-methoxyphenyl hexopyranoside
SMILES: O1C(C2C(C(OC2)C3=CC(OC)=C(O)C=C3)C1)C4=CC(OC)=C(OC5OC(C(O)C(O)C5O)CO)C=C4
Compound: [4-(4-hydroxy-3-methoxybenzyl)-2-(4-hydroxy-3-methoxyphenyl)tetrahydro-3-furanyl]methyl hexopyranoside
SMILES: C1(COC(C1COC2OC(C(O)C(O)C2O)CO)C=3C=CC(=C(C3)OC)O)CC=4C=C(C(=CC4)O)OC
Compound: (4S)-2,3-dehydroleucocyanidin
SMILES: C1=2[C@@H](C(=C(OC1=CC(=CC2O)O)C3=CC=C(C(=C3)O)O)O)O
Compound: (4S)-2,3-dehydroleucopelargonidin
SMILES: C1=2[C@@H](C(=C(OC1=CC(=CC2O)O)C3=CC=C(C=C3)O)O)O
Compound: monoacetyldapsone
SMILES: S(C1=CC=C(C=C1)NC(=O)C)(C2=CC=C(C=C2)N)(=O)=O
Compound: acedapsone
SMILES: S(=O)(=O)(C1=CC=C(C=C1)NC(C)=O)C2=CC=C(C=C2)NC(C)=O
Compound: 3-nitroacetaminophen-TMS
SMILES: C=1(C=C(C(=CC1)O[SiH3])[N+]([O-])=O)N(C(C)=O)[SiH3]
Compound: nerylneryl diphosphate
SMILES: O(C/C=C(\CC/C=C(/C)\CC/C=C(\CCC=C(C)C)/C)/C)P(OP(=O)(O)O)(=O)O
Compound: norbaeocystin
SMILES: OP(=O)(OC=1C2=C(C=CC1)NC=C2CCN)O
Compound: (+)-O-methylkolavelool
SMILES: [C@@]1([C@@H](C)CC[C@]2([C@@]1([H])CCC=C2C)C)(CCC(C=C)(OC)C)C
Compound: 5-chloro-L-tryptophan
SMILES: C1(=CNC2=C1C=C(C=C2)Cl)C[C@@H](C(=O)O)N
Compound: Leu-Phe-Ala
SMILES: N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C)CC1=CC=CC=C1)CC(C)C
Compound: 2',4',4''-trihydroxy-3',6'',6''-trimethylpyrano[2'',3'':6',5']dihydrochalcone
SMILES: C1=C(C=CC=C1)CCC(C2=C3C(=C(C(=C2O)C)O)[C@@H](CC(O3)(C)C)O)=O
Compound: Mycolipanolic acid (C27)
SMILES: C(O)(=O)[C@H]([C@H]([C@H](C[C@H](CCCCCCCCCCCCCCCCCC)C)C)O)C
Compound: Mycolipanolic acid (C24)
SMILES: C(O)(=O)[C@H]([C@H]([C@H](C[C@H](CCCCCCCCCCCCCCC)C)C)O)C
Compound: 5-hydroxy-7,8-dimethoxyflavanone 5-rhamnoside
SMILES: O1C([C@H](O)[C@H](O)C(O)[C@@H]1OC=2C3=C(OC(CC3=O)C4=CC=CC=C4)C(=C(OC)C2)OC)C
Compound: beta-pinacene
SMILES: CC(C)C1=C/C=C(C)\CC\C=C(C)\CC\C=C(C)\CC\1
Compound: disodium tetrachloropalladate
SMILES: [Na+].[Na+].[Pd-2](Cl)(Cl)(Cl)Cl
Compound: titanium(IV) isopropoxide
SMILES: [Ti+4].CC([O-])C.CC([O-])C.CC([O-])C.CC([O-])C
Compound: 3,5-dibromo-4-hydroxybenzoic acid
SMILES: OC(=O)c1cc(Br)c(O)c(Br)c1
Compound: titanium(IV) bis(ammonium lactato)dihydroxide
SMILES: [Ti-2]12(CC(C(C1)=O)C)(CC(C(C2)C)=O)(O)O.[NH4+].[NH4+]
Compound: calcium titanate
SMILES: [Ca+2].[Ti+4].[O-2].[O-2].[O-2]
Compound: baeocystin
SMILES: OP(=O)(OC=1C2=C(C=CC1)NC=C2CCNC)O
Compound: N(5)-phospho-L-glutamine
SMILES: C(C(=O)NP(O)(=O)O)C[C@@H](C(=O)O)N
Compound: nonaflavuxanthin
SMILES: C(=C\C=C\C(=C\C=C\C=C(\C=C\C=C(\C=C\C=C(\CCC=C(C)C)/C)/C)/C)\C)(/C=C/C=C(/CCC(C/C=C(/CO)\C)C(C)=C)\C)\C
Compound: flavuxanthin
SMILES: C(=C\C=C\C(=C\C=C\C=C(\C=C\C=C(\C=C\C=C(\CCC(C/C=C(/CO)\C)C(C)=C)/C)/C)/C)\C)(/C=C/C=C(/CCC(C/C=C(/CO)\C)C(C)=C)\C)\C
Compound: Ara6-ANSSFAP
SMILES: O1[C@@H]([C@H]([C@@H]([C@H]1OCCON=C(C(=O)N[C@H](C(N[C@@H](CC(N)=O)C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N2[C@H](C(=O)N)CCC2)=O)C)=O)CC=3C=CC=CC3)=O)CO)=O)CO)=O)=O)C)[H])O)O)CO[C@H]4O[C@@H]([C@H]([C@@H]4O)O[C@H]5O[C@@H]([C@H]([C@@H]5O[C@@H]6O[C@@H]([C@H]([C@@H]6O)O)CO)O)CO)CO[C@H]7O[C@@H]([C@H]([C@@H]7O[C@@H]8O[C@@H]([C@H]([C@@H]8O)O)CO)O)CO
Compound: N-(2-hydroxyhexacosanoyl)phytosphingosine-1-phospho-(1D-myo-inositol)
SMILES: C(CCCCCCCC[C@H]([C@H]([C@H](COP(O[C@H]1[C@@H]([C@H]([C@@H]([C@H]([C@H]1O)O)O)O)O)(=O)O)NC(=O)C(CCCCCCCCCCCCCCCCCCCCCCCC)O)O)O)CCCCC
Compound: Rosavin
SMILES: C1=CC=C(C=C1)\C=C\CO[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO[C@H]3[C@@H]([C@H]([C@H](CO3)O)O)O)O2)O)O)O
Compound: Ara6-DAHATLR
SMILES: O1[C@@H]([C@H]([C@@H]([C@H]1OCCON=C(C(=O)N[C@H](C(=O)N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N)=O)CCCNC(=N)N)=O)CC(C)C)=O)[C@H](O)C)=O)C)=O)CC=2N=CNC2)=O)C)CC(=O)O)[H])O)O)CO[C@H]3O[C@@H]([C@H]([C@@H]3O)O[C@H]4O[C@@H]([C@H]([C@@H]4O[C@@H]5O[C@@H]([C@H]([C@@H]5O)O)CO)O)CO)CO[C@H]6O[C@@H]([C@H]([C@@H]6O[C@@H]7O[C@@H]([C@H]([C@@H]7O)O)CO)O)CO
Compound: Ara6-TTYVVNP
SMILES: O1[C@@H]([C@H]([C@@H]([C@H]1OCCON=C(C(=O)N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@@H](CC(N)=O)C(N2[C@H](C(=O)N)CCC2)=O)=O)C(C)C)=O)C(C)C)=O)CC=3C=CC(=CC3)O)=O)[C@H](O)C)=O)[C@H](O)C)[H])O)O)CO[C@H]4O[C@@H]([C@H]([C@@H]4O)O[C@H]5O[C@@H]([C@H]([C@@H]5O[C@@H]6O[C@@H]([C@H]([C@@H]6O)O)CO)O)CO)CO[C@H]7O[C@@H]([C@H]([C@@H]7O[C@@H]8O[C@@H]([C@H]([C@@H]8O)O)CO)O)CO
Compound: MP-PYT
SMILES: C=1(C=CC(=CC1)C)N2C(NC(/C(/C2=O)=C/C=C/C=3C=CC(=CC3)N(C)C)=O)=O
Compound: DMP-PYT
SMILES: C=1(C=C(C=C(C1)C)C)N2C(NC(/C(/C2=O)=C/C=C/C=3C=CC(=CC3)N(C)C)=O)=O
Compound: 2-O-sinapoyl malate
SMILES: C1(=CC(=C(C(=C1)OC)O)OC)/C=C/C(O[C@@H](CC(O)=O)C(=O)O)=O
Compound: 13'-carboxy-gamma-tocotrienol
SMILES: C/C(/CC/C=C(\C)/C(O)=O)=C\CC/C(/C)=C/CC[C@]1(C)CCC=2C=C(O)C(C)=C(C)C2O1
Compound: 13'-carboxy-alpha-tocotrienol
SMILES: C/C(/CC/C=C(\C)/C(O)=O)=C/CC/C(/C)=C\CC[C@]1(C)CCC=2C(C)=C(O)C(C)=C(C)C2O1
Compound: Hexacosanoyl Carnitine
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(CC([O-])=O)C[N+](C)(C)C
Compound: phosphomycoketide C32
SMILES: OP(OCCC[C@H](CCC[C@H](CCC[C@H](CCC[C@H](CCC[C@H](CCCCCCC)C)C)C)C)C)(=O)O
Compound: ((13)C)carbon dioxide
SMILES: O=[13C]=O
Compound: (S,S)-bis-(3-oleoylglycero)-1-phosphate
SMILES: O(C[C@@H](COP(O)(=O)OC[C@H](COC(CCCCCCC/C=C\CCCCCCCC)=O)O)O)C(CCCCCCC/C=C\CCCCCCCC)=O
Compound: (S,S)-3-oleoylglycero-1-phospho-1'-glycerol
SMILES: O(C[C@@H](COP(OC[C@H](CO)O)(=O)O)O)C(CCCCCCC/C=C\CCCCCCCC)=O
Compound: (S,S)-bis(2-oleoylglycero)-1-phosphate
SMILES: OC[C@@H](COP(O)(=O)OC[C@H](CO)OC(CCCCCCC/C=C\CCCCCCCC)=O)OC(CCCCCCC/C=C\CCCCCCCC)=O
Compound: (S,S)-2-oleoylglycero-1-phospho-1'-glycerol
SMILES: OC[C@@H](COP(O)(=O)OC[C@H](CO)O)OC(CCCCCCC/C=C\CCCCCCCC)=O
Compound: 1,2-dioleoyl-sn-glycero-3-phospho-1'-(3'-oleoyl)-sn-glycerol
SMILES: O(C[C@H](COP(O)(=O)OC[C@H](COC(CCCCCCC/C=C\CCCCCCCC)=O)O)OC(CCCCCCC/C=C\CCCCCCCC)=O)C(CCCCCCC/C=C\CCCCCCCC)=O
Compound: antalarmin
SMILES: C12=C(N=C(N=C1N(C(=C2C)C)C=3C(=CC(=CC3C)C)C)C)N(CCCC)CC
Compound: 1-O-(5,6-epoxyretinoyl)-beta-D-glucuronic acid
SMILES: C12(C(CCCC1(C)O2)(C)C)/C=C/C(=C/C=C/C(=C/C(O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)=O)/C)/C
Compound: (9Z,12R)-12-hydroxyoctadec-9-enoyl-CoA(4-)
SMILES: S(C(CCCCCCC/C=C\C[C@@H](CCCCCC)O)=O)CCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]1O[C@@H](N2C3=C(C(=NC=N3)N)N=C2)[C@@H]([C@@H]1OP([O-])([O-])=O)O)(=O)[O-])(=O)[O-])(C)C)O)=O
Compound: 2-[(9Z)-12-hydroxyoctadec-9-enoyl]-sn-glycero-3-phosphocholine
SMILES: P(OC[C@@H](CO)OC(CCCCCCC/C=C\CC(CCCCCC)O)=O)(=O)(OCC[N+](C)(C)C)[O-]
Compound: methyl alpha-L-rhamnosyl-(1->2)-beta-D-galactoside
SMILES: [C@@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O[C@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)C)O)O)O)OC
Compound: methyl alpha-L-rhamnosyl-(1->2)-3-(2-glycerylphospho)-beta-D-galactoside
SMILES: [C@@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)OP(O[C@@](CO)(CO)[H])(O)=O)O[C@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)C)O)O)O)OC
Compound: 8-amino-8-demethylriboflavin 5'-phosphate(3-)
SMILES: C(N1C=2C(=NC3=C1C=C(C(=C3)C)N)C([N-]C(N2)=O)=O)[C@H](O)[C@H](O)[C@H](O)COP([O-])(=O)[O-]
Compound: 8-formyl-8-demethylriboflavin 5'-phosphate(3-)
SMILES: C(N1C=2C(=NC3=C1C=C(C(=C3)C)C(=O)[H])C([N-]C(N2)=O)=O)[C@H](O)[C@H](O)[C@H](O)COP([O-])(=O)[O-]
Compound: 8-carboxy-8-demethylriboflavin 5'-phosphate(4-)
SMILES: C(N1C=2C(=NC3=C1C=C(C(=C3)C)C(=O)[O-])C([N-]C(N2)=O)=O)[C@H](O)[C@H](O)[C@H](O)COP([O-])(=O)[O-]
Compound: AMPK activator PT 1
SMILES: C(=C1C(N=C(S1)NC=2C=C(C(=CC2)Cl)C(=O)O)=O)(C=3OC(=CC3)C4=CC(=C(C=C4[N+]([O-])=O)C)C)[H]
Compound: N-alpha-acetyl-L-asparagine
SMILES: CC(=O)N[C@@H](CC(N)=O)C(O)=O
Compound: (R,R)-bis(2-oleoylglycero)-3-phosphate
SMILES: OC[C@H](COP(O)(=O)OC[C@@H](CO)OC(CCCCCCC/C=C\CCCCCCCC)=O)OC(CCCCCCC/C=C\CCCCCCCC)=O
Compound: (R,R)-2-oleoylglycero-1-phospho-1'-glycerol
SMILES: OC[C@H](COP(O)(=O)OC[C@@H](CO)O)OC(CCCCCCC/C=C\CCCCCCCC)=O
Compound: 2-O-methyl-alpha-L-rhamnose
SMILES: [C@@H]1([C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O)OC)O
Compound: 4-O-methylxanthohumol
SMILES: C1(=C(CC=C(C)C)C(=C(C(=O)/C=C/C2=CC=C(C=C2)OC)C(=C1)OC)O)O
Compound: 8-hydrazinocarbonyloctyl 2-O-methyl-alpha-L-rhamnoside
SMILES: [C@@H]1([C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O)OC)OCCCCCCCCC(NN)=O
Compound: 1-hexadecanoyl-2-[(9E,13E)-octadeca-9,13-dienoyl]-sn-glycero-3-phosphocholine
SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C\CC\C=C\CCCC
Compound: calcitriol 25-O-(beta-D-glucuronide)
SMILES: C1[C@]2([C@](/C(=C/C=C/3\C([C@H](C[C@@H](C3)O)O)=C)/CC1)(CC[C@@]2([C@H](C)CCCC(O[C@@H]4O[C@@H]([C@H]([C@@H]([C@H]4O)O)O)C(=O)O)(C)C)[H])[H])C
Compound: 2-methyl-1-(pyrazin-2-ylmethyl)-1H-naphtho[2,3-d]imidazole-4,9-dione
SMILES: C1=CC=CC2=C1C(C=3N=C(N(C3C2=O)CC=4N=CC=NC4)C)=O
Compound: sepantronium bromide
SMILES: [Br-].C1=CC=CC2=C1C(C=3N(C(=[N+](C3C2=O)CC=4N=CC=NC4)C)CCOC)=O
Compound: calcidiol 25-O-(beta-D-glucuronide)
SMILES: C1[C@]2([C@](/C(=C/C=C/3\C(CC[C@@H](C3)O)=C)/CC1)(CC[C@@]2([C@H](C)CCCC(O[C@@H]4O[C@@H]([C@H]([C@@H]([C@H]4O)O)O)C(=O)O)(C)C)[H])[H])C
Compound: calcidiol 3-O-(beta-D-glucuronide)
SMILES: C1[C@]2([C@](/C(=C/C=C/3\C(CC[C@@H](C3)O[C@@H]4O[C@@H]([C@H]([C@@H]([C@H]4O)O)O)C(=O)O)=C)/CC1)(CC[C@@]2([C@H](C)CCCC(C)(C)O)[H])[H])C
Compound: ascr#1(1-)
SMILES: [C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)O[C@H](C)CCCCC(=O)[O-]
Compound: ascr#10(1-)
SMILES: [C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)O[C@H](C)CCCCCCC([O-])=O
Compound: ascr#10-CoA
SMILES: C[C@H](CCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O
Compound: ascr#10-CoA(4-)
SMILES: C[C@H](CCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)N1C=NC2=C1N=CN=C2N)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O
Compound: ascr#11(1-)
SMILES: C[C@H](CC([O-])=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O
Compound: ascr#11-CoA
SMILES: C[C@H](CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O
Compound: ascr#11-CoA(4-)
SMILES: C[C@H](CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O
Compound: ascr#12(1-)
SMILES: C[C@H](CCCC([O-])=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O
Compound: ascr#12-CoA
SMILES: C[C@H](CCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O
Compound: ascr#12-CoA(4-)
SMILES: C[C@H](CCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)([O-])=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O
Compound: ascr#13(1-)
SMILES: C[C@H](CCC/C=C/C([O-])=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O
Compound: ascr#13-CoA
SMILES: C[C@H](CCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O
Compound: ascr#13-CoA(4-)
SMILES: C[C@H](CCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O
Compound: ascr#14(1-)
SMILES: C[C@H](CCCCCC([O-])=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O
Compound: ascr#14-CoA
SMILES: C[C@H](CCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O
Compound: ascr#14-CoA(4-)
SMILES: C[C@H](CCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O
Compound: ascr#15(1-)
SMILES: C[C@H](CCCCC/C=C/C([O-])=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O
Compound: ascr#15-CoA
SMILES: C[C@H](CCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O
Compound: ascr#15-CoA(4-)
SMILES: C[C@H](CCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O
Compound: ascr#16(1-)
SMILES: C[C@H](CCCCCCCC([O-])=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O
Compound: ascr#16-CoA
SMILES: C[C@H](CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O
Compound: ascr#16-CoA(4-)
SMILES: C[C@H](CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O
Compound: ascr#17(1-)
SMILES: C[C@H](CCCCCC/C=C/C([O-])=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O
Compound: ascr#17-CoA
SMILES: C[C@H](CCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O
Compound: ascr#17-CoA(4-)
SMILES: C[C@H](CCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O
Compound: ascr#18(1-)
SMILES: C[C@H](CCCCCCCCC([O-])=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O
Compound: ascr#18-CoA
SMILES: C[C@H](CCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O
Compound: ascr#18-CoA(4-)
SMILES: C[C@H](CCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O
Compound: ascr#19(1-)
SMILES: C[C@H](CCCCCCC/C=C/C([O-])=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O
Compound: ascr#19-CoA
SMILES: C[C@H](CCCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O
Compound: ascr#19-CoA(4-)
SMILES: C[C@H](CCCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O
Compound: ascr#1-CoA
SMILES: C[C@H](CCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O
Compound: ascr#1-CoA(4-)
SMILES: C[C@H](CCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)N1C=NC2=C1N=CN=C2N)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O
Compound: ascr#20(1-)
SMILES: C[C@H](CCCCCCCCCC([O-])=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O
Compound: ascr#20-CoA
SMILES: C[C@H](CCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O
Compound: ascr#20-CoA(4-)
SMILES: C[C@H](CCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O
Compound: ascr#21(1-)
SMILES: C[C@H](CCCCCCCC/C=C/C([O-])=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O
Compound: ascr#21-CoA
SMILES: C[C@H](CCCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O
Compound: ascr#21-CoA(4-)
SMILES: C[C@H](CCCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)N1C=NC2=C1N=CN=C2N)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O
Compound: ascr#22(1-)
SMILES: C[C@H](CCCCCCCCCCC([O-])=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O
Compound: ascr#22-CoA
SMILES: C[C@H](CCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O
Compound: ascr#22-CoA(4-)
SMILES: C[C@H](CCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)N1C=NC2=C1N=CN=C2N)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O
Compound: ascr#23(1-)
SMILES: C[C@H](CCCCCCCCC/C=C/C([O-])=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O
Compound: ascr#23-CoA
SMILES: C[C@H](CCCCCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O
Compound: ascr#23-CoA(4-)
SMILES: C[C@H](CCCCCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O
Compound: ascr#24(1-)
SMILES: C[C@H](CCCCCCCCCCCC([O-])=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O
Compound: ascr#24-CoA
SMILES: C[C@H](CCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O
Compound: ascr#24-CoA(4-)
SMILES: C[C@H](CCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O
Compound: ascr#25(1-)
SMILES: C[C@H](CCCCCCCCCC/C=C/C([O-])=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O
Compound: ascr#25-CoA
SMILES: C[C@H](CCCCCCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O
Compound: ascr#25-CoA(4-)
SMILES: C[C@H](CCCCCCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O
Compound: ascr#26(1-)
SMILES: C[C@H](CCCCCCCCCCCCC([O-])=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O
Compound: ascr#26-CoA
SMILES: C[C@H](CCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O
Compound: ascr#26-CoA(4-)
SMILES: C[C@H](CCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O
Compound: ascr#27(1-)
SMILES: C[C@H](CCCCCCCCCCC/C=C/C([O-])=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O
Compound: ascr#27-CoA
SMILES: C[C@H](CCCCCCCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O
Compound: ascr#27-CoA(4-)
SMILES: C[C@H](CCCCCCCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O
Compound: ascr#28(1-)
SMILES: CC(CCCCCCCCCCCCCC([O-])=O)OC1OC(C)C(O)CC1O
Compound: ascr#28-CoA
SMILES: CC(CCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N2C=NC3=C(N)N=CN=C23)OC4OC(C)C(O)CC4O
Compound: ascr#28-CoA(4-)
SMILES: CC(CCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)N2C=NC3=C(N)N=CN=C23)OC4OC(C)C(O)CC4O
Compound: ascr#29(1-)
SMILES: C[C@H](CCCCCCCCCCCC/C=C/C([O-])=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O
Compound: ascr#29-CoA
SMILES: C[C@H](CCCCCCCCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O
Compound: ascr#29-CoA(4-)
SMILES: C[C@H](CCCCCCCCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O
Compound: ascr#3(1-)
SMILES: C[C@H](CCCC/C=C/C([O-])=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O
Compound: ascr#30(1-)
SMILES: C[C@H](CCCCCCCCCCCCCCC([O-])=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O
Compound: ascr#30-CoA
SMILES: C[C@H](CCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O
Compound: ascr#30-CoA(4-)
SMILES: C[C@H](CCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O
Compound: ascr#31(1-)
SMILES: C[C@H](CCCCCCCCCCCCC/C=C/C([O-])=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O
Compound: ascr#31-CoA
SMILES: C[C@H](CCCCCCCCCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O
Compound: ascr#31-CoA(4-)
SMILES: C[C@H](CCCCCCCCCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O
Compound: ascr#32(1-)
SMILES: C[C@H](CCCCCCCCCCCCCCCC([O-])=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O
Compound: ascr#32-CoA
SMILES: C[C@H](CCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O
Compound: ascr#32-CoA(4-)
SMILES: C[C@H](CCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O
Compound: ascr#33(1-)
SMILES: C[C@H](CCCCCCCCCCCCCC/C=C/C([O-])=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O
Compound: ascr#33-CoA
SMILES: C[C@H](CCCCCCCCCCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O
Compound: ascr#33-CoA(4-)
SMILES: C[C@H](CCCCCCCCCCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O
Compound: ascr#34(1-)
SMILES: C[C@H](CCCCCCCCCCCCCCCCC([O-])=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O
Compound: ascr#34-CoA
SMILES: C[C@H](CCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O
Compound: ascr#34-CoA(4-)
SMILES: C[C@H](CCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O
Compound: ascr#35(1-)
SMILES: C[C@H](CCCCCCCCCCCCCCC/C=C/C([O-])=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O
Compound: ascr#35-CoA
SMILES: C[C@H](CCCCCCCCCCCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O
Compound: ascr#35-CoA(4-)
SMILES: C[C@H](CCCCCCCCCCCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O
Compound: ascr#36(1-)
SMILES: C[C@H](CCCCCCCCCCCCCCCCCC([O-])=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O
Compound: ascr#36-CoA
SMILES: C[C@H](CCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O
Compound: ascr#36-CoA(4-)
SMILES: C[C@H](CCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O
Compound: ascr#37(1-)
SMILES: C[C@H](CCCCCCCCCCCCCCCC/C=C/C([O-])=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O
Compound: ascr#37-CoA
SMILES: C[C@H](CCCCCCCCCCCCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O
Compound: ascr#37-CoA(4-)
SMILES: C[C@H](CCCCCCCCCCCCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O
Compound: ascr#38(1-)
SMILES: C[C@H](CCCCCCCCCCCCCCCCCCC([O-])=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O
Compound: ascr#38-CoA
SMILES: C[C@H](CCCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O
Compound: ascr#38-CoA(4-)
SMILES: C[C@H](CCCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O
Compound: ascr#3-CoA
SMILES: C[C@H](CCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O
Compound: ascr#3-CoA(4-)
SMILES: C[C@H](CCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)N1C=NC2=C1N=CN=C2N)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O
Compound: ascr#5(1-)
SMILES: C[C@@H]1O[C@@H](OCCC([O-])=O)[C@H](O)C[C@H]1O
Compound: ascr#5-CoA
SMILES: C[C@@H]1O[C@@H](OCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(O)(O)=O)N3C=NC4=C(N)N=CN=C34)[C@H](O)C[C@H]1O
Compound: ascr#5-CoA(4-)
SMILES: C[C@@H]1O[C@@H](OCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)N3C=NC4=C(N)N=CN=C34)[C@H](O)C[C@H]1O
Compound: ascr#7(1-)
SMILES: C[C@H](CC/C=C/C([O-])=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O
Compound: ascr#7-CoA
SMILES: C[C@H](CC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O
Compound: ascr#7-CoA(4-)
SMILES: C[C@H](CC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)N1C=NC2=C1N=CN=C2N)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O
Compound: ascr#8(1-)
SMILES: C[C@H](CC/C=C/C(=O)NC1=CC=C(C=C1)C([O-])=O)O[C@@H]2O[C@@H](C)[C@H](O)C[C@H]2O
Compound: ascr#9(1-)
SMILES: C[C@H](CCC([O-])=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O
Compound: ascr#9-CoA
SMILES: C[C@H](CCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O
Compound: ascr#9-CoA(4-)
SMILES: C[C@H](CCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O
Compound: bhas#1
SMILES: C[C@H](CC[C@H](O)CC(O)=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O
Compound: bhas#1(1-)
SMILES: C[C@H](CC[C@H](O)CC([O-])=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O
Compound: bhas#10(1-)
SMILES: C[C@H](CCCC[C@@H](O)CC([O-])=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O
Compound: bhas#10-CoA
SMILES: C[C@H](CCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O
Compound: bhas#10-CoA(4-)
SMILES: C[C@H](CCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O
Compound: bhas#12
SMILES: C[C@H](C[C@@H](O)CC(O)=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O
Compound: bhas#12(1-)
SMILES: C[C@H](C[C@@H](O)CC([O-])=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O
Compound: bhas#12-CoA
SMILES: C[C@H](C[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O
Compound: bhas#12-CoA(4-)
SMILES: C[C@H](C[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O
Compound: bhas#14
SMILES: C[C@H](CCC[C@@H](O)CC(O)=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O
Compound: bhas#14(1-)
SMILES: C[C@H](CCC[C@@H](O)CC([O-])=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O
Compound: bhas#14-CoA
SMILES: C[C@H](CCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O
Compound: bhas#14-CoA(4-)
SMILES: C[C@H](CCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O
Compound: bhas#16(1-)
SMILES: C[C@H](CCCCC[C@@H](O)CC([O-])=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O
Compound: bhas#16-CoA
SMILES: C[C@H](CCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O
Compound: bhas#16-CoA(4-)
SMILES: C[C@H](CCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O
Compound: bhas#18(1-)
SMILES: C[C@H](CCCCCC[C@@H](O)CC([O-])=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O
Compound: bhas#18-CoA
SMILES: C[C@H](CCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O
Compound: bhas#18-CoA(4-)
SMILES: C[C@H](CCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O
Compound: bhas#1-CoA
SMILES: C[C@H](CC[C@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O
Compound: bhas#1-CoA(4-)
SMILES: C[C@H](CC[C@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O
Compound: bhas#20(1-)
SMILES: C[C@H](CCCCCCC[C@@H](O)CC([O-])=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O
Compound: bhas#20-CoA
SMILES: C[C@H](CCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O
Compound: bhas#20-CoA(4-)
SMILES: C[C@H](CCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O
Compound: bhas#22(1-)
SMILES: C[C@H](CCCCCCCC[C@@H](O)CC([O-])=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O
Compound: bhas#22-CoA
SMILES: C[C@H](CCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O
Compound: bhas#22-CoA(4-)
SMILES: C[C@H](CCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O
Compound: bhas#24(1-)
SMILES: C[C@H](CCCCCCCCC[C@@H](O)CC([O-])=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O
Compound: bhas#24-CoA
SMILES: C[C@H](CCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O
Compound: bhas#24-CoA(4-)
SMILES: C[C@H](CCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O
Compound: bhas#26(1-)
SMILES: C[C@H](CCCCCCCCCC[C@@H](O)CC([O-])=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O
Compound: bhas#26-CoA
SMILES: C[C@H](CCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O
Compound: bhas#26-CoA(4-)
SMILES: C[C@H](CCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O
Compound: bhas#28(1-)
SMILES: C[C@H](CCCCCCCCCCC[C@@H](O)CC([O-])=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O