MonarchInit/C3PO huggingface dataset:
Compound: beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-{alpha-L-Fucp-(1->3)-[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)-beta-D-GlcpNAc
SMILES: C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@@H](O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)O[C@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2OC[C@H]2O[C@@H](O[C@H]3[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]3CO)O[C@H]3[C@H](O)[C@@H](NC(C)=O)[C@H](O)O[C@@H]3CO)[C@@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O
Compound: 8-hydroxy-dADP
SMILES: Nc1ncnc2n([C@H]3C[C@H](O)[C@@H](COP(O)(=O)OP(O)(O)=O)O3)c(O)nc12
Compound: 8-hydroxy-dAMP
SMILES: Nc1ncnc2n([C@H]3C[C@H](O)[C@@H](COP(O)(O)=O)O3)c(O)nc12
Compound: beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-[beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-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](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]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]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O
Compound: 1-methyl-5-imidazoleacetic acid
SMILES: N1=CN(C(=C1)CC(=O)O)C
Compound: beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-[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: 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]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]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O
Compound: 15-methylhexadecaphytosphingosine
SMILES: CC(C)CCCCCCCCCC[C@@H](O)[C@@H](O)[C@@H](N)CO
Compound: beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-[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](O)[C@H](O)[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]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]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O
Compound: 7-methylinosine
SMILES: Cn1c[n+]([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2[nH]cnc(=O)c12
Compound: 6-O-methylinosine
SMILES: COc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
Compound: monoethyl phthalate
SMILES: C=1C=CC(=C(C1)C(=O)OCC)C(=O)O
Compound: N-acetyltryptophan
SMILES: CC(=O)NC(Cc1c[nH]c2ccccc12)C(O)=O
Compound: primulagenin A
SMILES: [H][C@@]12CC(C)(C)CC[C@]1(CO)[C@H](O)C[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O)C(C)(C)[C@]3([H])CC[C@@]12C
Compound: N-isobutyrylglycine
SMILES: CC(C)C(=O)NCC(O)=O
Compound: (R)-lactoyl-CoA(4-)
SMILES: C[C@@H](O)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)n1cnc2c(N)ncnc12
Compound: 6-formylpterin
SMILES: [H]C(=O)c1cnc2nc(N)[nH]c(=O)c2n1
Compound: 4-hydroxy-15-methylhexadecasphinganine(1+)
SMILES: CC(C)CCCCCCCCCC[C@@H](O)[C@@H](O)[C@@H]([NH3+])CO
Compound: N-isovalerylglycine
SMILES: CC(C)CC(=O)NCC(O)=O
Compound: reduced 6-(hydroxymethyl)-8-(1-D-ribityl)lumazine
SMILES: OC[C@@H](O)[C@@H](O)[C@@H](O)CN1CC(CO)N=C2C(=O)NC(=O)N=C12
Compound: (3beta,16alpha)-13,28-epoxyoleanane-3,16-diol
SMILES: [H][C@@]12CC[C@]3(C)[C@]([H])(CC[C@]45OC[C@@]6(CCC(C)(C)C[C@@]46[H])[C@H](O)C[C@@]35C)[C@@]1(C)CC[C@H](O)C2(C)C
Compound: N(4)-acetylcytidine
SMILES: CC(=O)Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1
Compound: 3-hydroxyadipyl-CoA(5-)
SMILES: CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(O)CCC([O-])=O
Compound: 15-methylhexadecasphing-4-enine 1-phosphate(1-)
SMILES: CC(C)CCCCCCCCC\C=C\[C@@H](O)[C@@H]([NH3+])COP([O-])([O-])=O
Compound: strospeside
SMILES: [H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])([C@@H](O)C[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@@H]1O[C@H](C)[C@H](O)[C@H](OC)[C@H]1O
Compound: 6-pentadecylbenzene-1,2,4-triol
SMILES: CCCCCCCCCCCCCCCc1cc(O)cc(O)c1O
Compound: trans-13-methyltetradec-2-enal
SMILES: [H]C(=O)\C=C\CCCCCCCCCC(C)C
Compound: gitaloxin
SMILES: [H]C(=O)O[C@H]1C[C@]2(O)[C@]3([H])CC[C@]4([H])C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]2(C)[C@@]1([H])C1=CC(=O)OC1)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1
Compound: O-nonanoylcarnitine
SMILES: CCCCCCCCC(=O)OC(CC([O-])=O)C[N+](C)(C)C
Compound: 6-[(8Z)-pentadec-8-en-1-yl]benzene-1,2,4-triol
SMILES: CCCCCC\C=C/CCCCCCCc1cc(O)cc(O)c1O
Compound: N-(methyl-1,2-thiazolin-5-ylidene)phenylacetamide
SMILES: CN(C(=O)Cc1ccc(Oc2ccc(cc2)C(F)(F)F)cc1)c1snc(C)c1Cl
Compound: evomonoside
SMILES: [H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])(CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O
Compound: 6-[(8Z,11Z)-heptadeca-8,11-dien-1-yl]benzene-1,2,4-triol
SMILES: CCCCC\C=C/C\C=C/CCCCCCCc1cc(O)cc(O)c1O
Compound: 20,22-dihydrodigoxin
SMILES: [H][C@]12CC[C@]3([H])[C@]([H])(C[C@@H](O)[C@]4(C)[C@]([H])(CC[C@]34O)C3COC(=O)C3)[C@@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1
Compound: octanoyl-beta-D-glucuronide
SMILES: CCCCCCCC(=O)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O
Compound: 20,22-dihydrodigoxigenin
SMILES: [H][C@]1(COC(=O)C1)[C@@]1([H])CC[C@]2(O)[C@]3([H])CC[C@]4([H])C[C@@H](O)CC[C@]4(C)[C@@]3([H])C[C@@H](O)[C@]12C
Compound: (3S,4S)-3-hydroxy-4-methyldecanoic acid
SMILES: CCCCCC[C@H](C)[C@@H](O)CC(O)=O
Compound: 12-O-acetyldigoxin
SMILES: [H][C@]12CC[C@]3([H])[C@]([H])(C[C@@H](OC(C)=O)[C@]4(C)[C@H](CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1
Compound: 3-dehydrohexadecasphinganine(1+)
SMILES: CCCCCCCCCCCCCC(=O)[C@@H]([NH3+])CO
Compound: 3-dehydrotetradecasphinganine(1+)
SMILES: CCCCCCCCCCCC(=O)[C@@H]([NH3+])CO
Compound: hexadecasphinganine(1+)
SMILES: CCCCCCCCCCCCC[C@@H](O)[C@@H]([NH3+])CO
Compound: N(5)-[(Z)-amino(hydroxyimino)methyl]ornithine
SMILES: NC(CCCN\C(N)=N/O)C(O)=O
Compound: tetradecasphinganine(1+)
SMILES: CCCCCCCCCCC[C@@H](O)[C@@H]([NH3+])CO
Compound: hexadecasphing-4-enine(1+)
SMILES: CCCCCCCCCCC\C=C\[C@@H](O)[C@@H]([NH3+])CO
Compound: 2-octenoyl-L-carnitine
SMILES: CCCCC\C=C\C(=O)O[C@@H](CC([O-])=O)C[N+](C)(C)C
Compound: perampanel
SMILES: O=c1c(cc(cn1-c1ccccc1)-c1ccccn1)-c1ccccc1C#N
Compound: perampanel hydrate
SMILES: O.O.O.O=c1c(cc(cn1-c1ccccc1)-c1ccccn1)-c1ccccc1C#N.O=c1c(cc(cn1-c1ccccc1)-c1ccccn1)-c1ccccc1C#N.O=c1c(cc(cn1-c1ccccc1)-c1ccccn1)-c1ccccc1C#N.O=c1c(cc(cn1-c1ccccc1)-c1ccccn1)-c1ccccc1C#N
Compound: ouabagenin
SMILES: [H][C@@]12CC[C@]3(O)C[C@@H](O)C[C@@H](O)[C@]3(CO)[C@@]1([H])[C@H](O)C[C@]1(C)[C@H](CC[C@]21O)C1=CC(=O)OC1
Compound: p-hydroxyhippuric acid
SMILES: OC(=O)CNC(=O)c1ccc(O)cc1
Compound: omacetaxine mepesuccinate
SMILES: [H][C@@]12[C@H](OC(=O)[C@@](O)(CCCC(C)(C)O)CC(=O)OC)C(OC)=C[C@@]11CCCN1CCc1cc3OCOc3cc21
Compound: N-(p-Hydroxyphenethyl)actinidine
SMILES: C[C@H]1CCc2c1c[n+](CCc1ccc(O)cc1)cc2C
Compound: 16-O-acetylgitoxin
SMILES: [H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])([C@H](C[C@]34O)OC(C)=O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1
Compound: 15-methylhexadecasphing-4-enine-1-phosphocholine(1+)
SMILES: CC(C)CCCCCCCCC\C=C\[C@@H](O)[C@@H]([NH3+])COP([O-])(=O)OCC[N+](C)(C)C
Compound: acovenoside A
SMILES: [H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])(CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)[C@H](O)C[C@@H](C2)O[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](OC)[C@H]1O
Compound: alcaftadine
SMILES: [H]C(=O)c1cnc2C(=C3CCN(C)CC3)c3ccccc3CCn12
Compound: ulipristal acetate
SMILES: [H][C@@]12CCC3=CC(=O)CCC3=C1[C@H](C[C@@]1(C)[C@@]2([H])CC[C@]1(OC(C)=O)C(C)=O)c1ccc(cc1)N(C)C
Compound: 2-demethylindomethacin
SMILES: COc1ccc2n(cc(CC(O)=O)c2c1)C(=O)c1ccc(Cl)cc1
Compound: carglumic acid
SMILES: NC(=O)N[C@@H](CCC(O)=O)C(O)=O
Compound: Ser-Phe
SMILES: N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(O)=O
Compound: 15-methylhexadecasphinganine 1-phosphate(1-)
SMILES: CC(C)CCCCCCCCCCC[C@@H](O)[C@@H]([NH3+])COP([O-])([O-])=O
Compound: Phe-Ser
SMILES: N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(O)=O
Compound: 13-methyltetradecanal
SMILES: [H]C(=O)CCCCCCCCCCCC(C)C
Compound: beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-[alpha-Neup5Ac-(2->6)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc
SMILES: [H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]2CO)O[C@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2OC[C@H]2O[C@@H](O[C@H]3[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]3CO)O[C@H]3[C@H](O)[C@@H](NC(C)=O)[C@H](O)O[C@@H]3CO)[C@@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O)C(O)=O)[C@H](O)[C@H](O)CO
Compound: 15-methylhexadecasphing-4-enine 1-phosphate
SMILES: CC(C)CCCCCCCCC\C=C\[C@@H](O)[C@@H](N)COP(O)(O)=O
Compound: 3-hydroxyadipyl-CoA
SMILES: CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(O)CCC(O)=O
Compound: beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-D-GlcpNAc
SMILES: CC(=O)N[C@H]1C(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](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]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O
Compound: beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-D-GlcpNAc
SMILES: CC(=O)N[C@H]1C(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](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]4NC(C)=O)[C@@H](O)[C@H](O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O
Compound: 3-dehydrohexadecasphinganine
SMILES: CCCCCCCCCCCCCC(=O)[C@@H](N)CO
Compound: beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-[beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)]-beta-D-Galp-(1->4)-D-GlcpNAc
SMILES: CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@@H]1O
Compound: 3-dehydrotetradecasphinganine
SMILES: CCCCCCCCCCCC(=O)[C@@H](N)CO
Compound: 2,3-didehydroadipoyl-CoA(5-)
SMILES: [H]C(CCC([O-])=O)=C([H])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)n1cnc2c(N)ncnc12
Compound: bisdemethoxycurcumin
SMILES: Oc1ccc(cc1)\C=C\C(=O)CC(=O)\C=C\c1ccc(O)cc1
Compound: tetradecasphinganine
SMILES: CCCCCCCCCCC[C@@H](O)[C@@H](N)CO
Compound: 3-hydroxybenzenesulfonic acid
SMILES: Oc1cccc(c1)S(O)(=O)=O
Compound: (S)-dihydrocamalexate
SMILES: [H]n1cc(C2=N[C@H](CS2)C([O-])=O)c2ccccc12
Compound: 2-hydroxybenzenesulfonic acid
SMILES: Oc1ccccc1S(O)(=O)=O
Compound: hexadecasphinganine
SMILES: CCCCCCCCCCCCC[C@@H](O)[C@@H](N)CO
Compound: beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-[beta-D-GlcpNAc-(1->6)]-beta-D-Galp-(1->4)-D-GlcpNAc
SMILES: CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@@H]1O
Compound: hexadecasphing-4-enine
SMILES: CCCCCCCCCCC\C=C\[C@@H](O)[C@@H](N)CO
Compound: beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-D-GalpNAc
SMILES: CC(=O)N[C@H]1C(O)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1NC(C)=O
Compound: beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-alpha-D-GalpNAc
SMILES: CC(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1NC(C)=O
Compound: beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->3)-beta-D-GlcpNAc
SMILES: CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@H]1O
Compound: 15-methylhexadecasphing-4-enine-1-phosphocholine
SMILES: CC(C)CCCCCCCCC\C=C\[C@@H](O)[C@@H](N)COP([O-])(=O)OCC[N+](C)(C)C
Compound: 3-pyridylacetylglycine
SMILES: OC(=O)CNC(=O)Cc1cccnc1
Compound: beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc
SMILES: C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@H](O)O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5NC(C)=O)[C@H]4O)[C@H](O[C@@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H]3NC(C)=O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O
Compound: 15-methylhexadecasphinganine 1-phosphate
SMILES: CC(C)CCCCCCCCCCC[C@@H](O)[C@@H](N)COP(O)(O)=O
Compound: quinol sulfate
SMILES: C=1C=C(C=CC1OS(O)(=O)=O)O
Compound: N-hexadecanoyl-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine
SMILES: CCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCC(C)C
Compound: N-heptadecanoyl-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine
SMILES: CCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCC(C)C
Compound: N-2-hydroxyhexadecanoyl-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine
SMILES: CCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCC(C)C
Compound: N-hexadecanoyl-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine
SMILES: CCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C
Compound: N-octadecanoyl-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine
SMILES: CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCC(C)C
Compound: N-(2-hydroxyheptadecanoyl)-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine
SMILES: CCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCC(C)C
Compound: N-heptadecanoyl-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine
SMILES: CCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C
Compound: N-(2-hydroxyhexadecanoyl)-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine
SMILES: CCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C
Compound: N-nonadecanoyl-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine
SMILES: CCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCC(C)C
Compound: N-(2-hydroxyoctadecanoyl)-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine
SMILES: CCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCC(C)C
Compound: N-octadecanoyl-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine
SMILES: CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C
Compound: N-(2-hydroxyheptadecanoyl)-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine
SMILES: CCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C
Compound: N-icosanoyl-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine
SMILES: CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCC(C)C
Compound: N-(2-hydroxynonadecanoyl)-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine
SMILES: CCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCC(C)C
Compound: N-nonadecanoyl-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine
SMILES: CCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C
Compound: N-(2-hydroxyoctadecanoyl)-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine
SMILES: CCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C
Compound: N-henicosanoyl-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine
SMILES: CCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCC(C)C
Compound: N-2-(hydroxyicosanoyl)-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine
SMILES: CCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCC(C)C
Compound: N-icosanoyl-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine
SMILES: CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C
Compound: N-(2-hydroxynonadecanoyl)-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine
SMILES: CCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C
Compound: N-docosanoyl-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine
SMILES: CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCC(C)C
Compound: N-(2-hydroxyhenicosanoyl)-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine
SMILES: CCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCC(C)C
Compound: N-henicosanoyl-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine
SMILES: CCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C
Compound: N-(2-hydroxyicosanoyl)-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine
SMILES: CCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C
Compound: N-tricosanoyl-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine
SMILES: CCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCC(C)C
Compound: N-(2-hydroxydocosanoyl)-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine
SMILES: CCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCC(C)C
Compound: N-docosanoyl-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine
SMILES: CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C
Compound: N-(2-hydroxyhenicosanoyl)-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine
SMILES: CCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C
Compound: N-tetracosanoyl-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine
SMILES: CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCC(C)C
Compound: N-(2-hydroxytricosanoyl)-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine
SMILES: CCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCC(C)C
Compound: N-tricosanoyl-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine
SMILES: CCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C
Compound: N-(2-hydroxydocosanoyl)-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine
SMILES: CCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C
Compound: N-pentacosanoyl-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCC(C)C
Compound: N-(2-hydroxytetracosanoyl)-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine
SMILES: CCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCC(C)C
Compound: N-tetracosanoyl-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine
SMILES: CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C
Compound: N-(2-hydroxytricosanoyl)-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine
SMILES: CCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C
Compound: N-hexacosanoyl-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCC(C)C
Compound: N-(2-hydroxypentacosanoyl)-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine
SMILES: CCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCC(C)C
Compound: N-pentacosanoyl-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C
Compound: N-(2-hydroxytetracosanoyl)-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine
SMILES: CCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C
Compound: N-heptacosanoyl-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCC(C)C
Compound: N-(2-hydroxyhexacosanoyl)-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCC(C)C
Compound: N-hexacosanoyl-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C
Compound: N-(2-hydroxypentacosanoyl)-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine
SMILES: CCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C
Compound: N-octacosanoyl-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCC(C)C
Compound: N-(2-hydroxyheptacosanoyl)-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCC(C)C
Compound: N-heptacosanoyl-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C
Compound: N-(2-hydroxyhexacosanoyl)-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C
Compound: N-(2-hydroxyoctacosanoyl)-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCC(C)C
Compound: N-octacosanoyl-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C
Compound: N-(2-hydroxyheptacosanoyl)-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C
Compound: N-(2-hydroxyoctacosanoyl)-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C
Compound: 2,5-dihydroxybenzenesulfonic acid
SMILES: Oc1ccc(O)c(c1)S(O)(=O)=O
Compound: 2,4-dihydroxybenzenesulfonic acid
SMILES: Oc1ccc(c(O)c1)S(O)(=O)=O
Compound: 2,6-dihydroxybenzenesulfonic acid
SMILES: Oc1cccc(O)c1S(O)(=O)=O
Compound: 3,5-dihydroxybenzenesulfonic acid
SMILES: Oc1cc(O)cc(c1)S(O)(=O)=O
Compound: pyrrole-2,5-dicarboxylic acid
SMILES: OC(=O)c1ccc([nH]1)C(O)=O
Compound: pyrrole-3,4-dicarboxylic acid
SMILES: OC(=O)c1c[nH]cc1C(O)=O
Compound: 2,3-didehydroadipoyl-CoA
SMILES: [H]C(CCC(O)=O)=C([H])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)n1cnc2c(N)ncnc12
Compound: (R)-lactoyl-CoA
SMILES: C[C@@H](O)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)n1cnc2c(N)ncnc12
Compound: N-benzoyl-L-alanine
SMILES: C[C@H](NC(=O)c1ccccc1)C(O)=O
Compound: N-benzoylalanine
SMILES: CC(NC(=O)c1ccccc1)C(O)=O
Compound: succinyladenosine
SMILES: OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N[C@@H](CC(O)=O)C(O)=O)ncnc12
Compound: (3beta)-3,27-dihydroxyolean-12-en-28-oic acid
SMILES: [H][C@@]12CC(C)(C)CC[C@@]1(CC[C@]1(CO)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O)C(C)(C)[C@]3([H])CC[C@@]12C)C(O)=O
Compound: 3,4,5,6-tetrahydrohippuric acid
SMILES: OC(=O)CNC(=O)C1=CCCCC1
Compound: 7,8-dihydromonapterin
SMILES: Nc1nc2NCC(=Nc2c(=O)[nH]1)[C@H](O)[C@@H](O)CO
Compound: L-threonolactone
SMILES: O[C@H]1COC(=O)[C@@H]1O
Compound: tetrahydromonapterin
SMILES: Nc1nc2NCC(Nc2c(=O)[nH]1)[C@H](O)[C@@H](O)CO
Compound: O-tiglylcarnitine
SMILES: C\C=C(/C)C(=O)OC(CC([O-])=O)C[N+](C)(C)C
Compound: 2-ethylacryloylcarnitine
SMILES: CCC(=C)C(=O)OC(CC([O-])=O)C[N+](C)(C)C
Compound: trans-3-hydroxycotinine
SMILES: [H][C@]1(C[C@@H](O)C(=O)N1C)c1cccnc1
Compound: 3-(2-hydroxyethyl)-1,4-dioxo-1,4-dihydronaphthalen-2-olate
SMILES: OCCC1=C([O-])C(=O)c2ccccc2C1=O
Compound: 2-hydroxy-3-(2-hydroxyethyl)naphthalene-1,4-dione
SMILES: OCCC1=C(O)C(=O)c2ccccc2C1=O
Compound: methyl 3-cyano-2-phenylpropanoate
SMILES: COC(=O)C(CC#N)c1ccccc1
Compound: 3-oxocyclopentanecarbonitrile
SMILES: O=C1CCC(C1)C#N
Compound: iminodiacetonitrile
SMILES: N#CCNCC#N
Compound: 4-methoxy-4-oxo-3-phenylbutanoate
SMILES: C=1C=CC=CC1C(C(=O)OC)CC(=O)[O-]
Compound: 3-oxocyclopentanecarboxylate
SMILES: [O-]C(=O)C1CCC(=O)C1
Compound: N-(cyanomethyl)glycinate
SMILES: [O-]C(=O)CNCC#N
Compound: liraglutide
SMILES: CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)NCCCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(O)=O)C(O)=O
Compound: tofacitinib citrate
SMILES: OC(=O)CC(O)(CC(O)=O)C(O)=O.C[C@@H]1CCN(C[C@@H]1N(C)c1ncnc2[nH]ccc12)C(=O)CC#N
Compound: (2Z,4E)-2-hydroxy-6-oxohexa-2,4-dienoate
SMILES: [H]C(=O)\C=C\C=C(/O)C([O-])=O
Compound: hydroxymethylphosphonate(1-)
SMILES: OCP(O)([O-])=O
Compound: 11-Deoxocucurbitacin I
SMILES: CC(C)(O)\C=C\C(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C=C(O)C(=O)C4(C)C)[C@]3(C)CC[C@]12C
Compound: tofacitinib
SMILES: C[C@@H]1CCN(C[C@@H]1N(C)c1ncnc2[nH]ccc12)C(=O)CC#N
Compound: xanthurenate
SMILES: Oc1cccc2c(O)cc(nc12)C([O-])=O
Compound: bepotastine(1+)
SMILES: [H+].OC(=O)CCCN1CCC(CC1)O[C@@H](c1ccc(Cl)cc1)c1ccccn1
Compound: beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(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](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@@H]1O
Compound: bepotastine
SMILES: OC(=O)CCCN1CCC(CC1)O[C@@H](c1ccc(Cl)cc1)c1ccccn1
Compound: beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(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](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5NC(C)=O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@@H]1O
Compound: beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)-alpha-D-GalpNAc
SMILES: CC(=O)N[C@H]1[C@@H](O)O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@@H]1O
Compound: (2Z,4E)-2-hydroxy-6-oxohexa-2,4-dienoic acid
SMILES: [H]C(=O)\C=C\C=C(/O)C(O)=O
Compound: beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)-beta-D-Galp-(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]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O
Compound: N-(cyanomethyl)glycine
SMILES: OC(=O)CNCC#N
Compound: beta-D-GlcpA-(1->3)-beta-D-Galp
SMILES: OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)[C@H]1O
Compound: (4-coumaroyl)acetyl-CoA(4-)
SMILES: CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(=O)C=Cc1ccc(O)cc1
Compound: 3-oxocyclopentanecarboxylic acid
SMILES: OC(=O)C1CCC(=O)C1
Compound: 4-methoxy-4-oxo-3-phenylbutanoic acid
SMILES: COC(=O)C(CC(O)=O)c1ccccc1
Compound: (4-coumaroyl)acetyl-CoA
SMILES: CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(=O)C=Cc1ccc(O)cc1
Compound: flavan-3,3',4,4',5,5',7-heptol
SMILES: OC1C(O)c2c(O)cc(O)cc2OC1c1cc(O)c(O)c(O)c1
Compound: pazopanib hydrochloride
SMILES: Cl.C1=C(C(=CC(=C1)NC=2N=CC=C(N2)N(C=3C=CC=4C(C3)=NN(C4C)C)C)S(N)(=O)=O)C
Compound: pazopanib(1+)
SMILES: [H+].C1=C(C(=CC(=C1)NC=2N=CC=C(N2)N(C=3C=CC=4C(C3)=NN(C4C)C)C)S(N)(=O)=O)C
Compound: pazopanib
SMILES: C1=C(C(=CC(=C1)NC=2N=CC=C(N2)N(C=3C=CC=4C(C3)=NN(C4C)C)C)S(N)(=O)=O)C
Compound: feruloylacetyl-CoA(4-)
SMILES: COc1cc(C=CC(=O)CC(=O)SCCNC(=O)CCNC(=O)C(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)n2cnc3c(N)ncnc23)ccc1O
Compound: pralatrexate
SMILES: Nc1nc(N)c2nc(CC(CC#C)c3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cnc2n1
Compound: flavan-3,3',4',5,5',7-hexol
SMILES: OC1Cc2c(O)cc(O)cc2OC1c1cc(O)c(O)c(O)c1
Compound: (-)-gallocatechin
SMILES: O[C@@H]1Cc2c(O)cc(O)cc2O[C@H]1c1cc(O)c(O)c(O)c1
Compound: (+)-epigallocatechin
SMILES: O[C@H]1Cc2c(O)cc(O)cc2O[C@H]1c1cc(O)c(O)c(O)c1
Compound: telavancin
SMILES: CCCCCCCCCCNCCN[C@@]1(C)C[C@@H](O[C@@H](C)[C@H]1O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1Oc1c2Oc3ccc(cc3Cl)[C@@H](O)[C@@H](NC(=O)[C@@H](CC(C)C)NC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]3C(=O)N[C@H]4C(=O)N[C@@H]([C@H](O)c5ccc(Oc1cc3c2)c(Cl)c5)C(=O)N[C@H](C(O)=O)c1cc(O)c(CNCP(O)(O)=O)c(O)c1-c1cc4ccc1O
Compound: dihydrochalcone
SMILES: O=C(CCc1ccccc1)c1ccccc1
Compound: 3-nitrotyramine
SMILES: NCCc1ccc(O)c(c1)[N+]([O-])=O
Compound: 4-hydroxy-3-nitrophenylacetaldehyde
SMILES: [H]C(=O)Cc1ccc(O)c(c1)[N+]([O-])=O
Compound: feruloylacetyl-CoA
SMILES: COc1cc(C=CC(=O)CC(=O)SCCNC(=O)CCNC(=O)C(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)n2cnc3c(N)ncnc23)ccc1O
Compound: thiophene-2-carboxylate
SMILES: [O-]C(=O)c1cccs1
Compound: (2Z)-4-carboxylato-2-sulfanylbut-2-enoyl-CoA(5-)
SMILES: CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)C(O)C(=O)NCCC(=O)NCCSC(=O)C(\S)=C\CC([O-])=O
Compound: sodium diphosphate
SMILES: [Na+].[Na+].[Na+].[Na+].[O-]P([O-])(=O)OP([O-])([O-])=O
Compound: thiophene-2-carboxylic acid
SMILES: OC(=O)c1cccs1
Compound: malonyl-CoA methyl ester(4-)
SMILES: COC(=O)CC(=O)SCCNC(=O)CCNC(=O)C(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)n1cnc2c(N)ncnc12
Compound: (2Z)-4-carboxy-2-sulfanylbut-2-enoyl-CoA
SMILES: CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)C(O)C(=O)NCCC(=O)NCCSC(=O)C(\S)=C\CC(O)=O
Compound: malonyl-CoA methyl ester
SMILES: COC(=O)CC(=O)SCCNC(=O)CCNC(=O)C(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)n1cnc2c(N)ncnc12
Compound: (R,R)-asenapine maleate
SMILES: OC(=O)\C=C/C(O)=O.[H][C@@]12CN(C)C[C@@]1([H])c1cc(Cl)ccc1Oc1ccccc21
Compound: (S,S)-asenapine maleate
SMILES: OC(=O)\C=C/C(O)=O.[H][C@]12CN(C)C[C@]1([H])c1cc(Cl)ccc1Oc1ccccc21
Compound: 2-acetamido-2-deoxy-D-glucopyranose 1-phosphate
SMILES: CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)OC1OP(O)(O)=O
Compound: (R,R)-asenapine(1+)
SMILES: [H][C@@]12C[NH+](C)C[C@@]1([H])c1cc(Cl)ccc1Oc1ccccc21
Compound: (S,S)-asenapine(1+)
SMILES: [H][C@]12C[NH+](C)C[C@]1([H])c1cc(Cl)ccc1Oc1ccccc21
Compound: N(6)-(glycylglycyl)-L-lysine
SMILES: NCC(=O)NCC(=O)NCCCC[C@H](N)C(O)=O
Compound: 5-chloro-2-methyl-2,3,3a,12b-tetrahydrodibenzo[2,3:6,7]oxepino[4,5-c]pyrrole
SMILES: CN1CC2C(C1)c1cc(Cl)ccc1Oc1ccccc21
Compound: (R,R)-asenapine
SMILES: [H][C@@]12CN(C)C[C@@]1([H])c1cc(Cl)ccc1Oc1ccccc21
Compound: (S,S)-asenapine
SMILES: [H][C@]12CN(C)C[C@]1([H])c1cc(Cl)ccc1Oc1ccccc21
Compound: pitavastatin calcium
SMILES: [Ca++].O[C@H](C[C@H](O)\C=C\c1c(nc2ccccc2c1-c1ccc(F)cc1)C1CC1)CC([O-])=O.O[C@H](C[C@H](O)\C=C\c1c(nc2ccccc2c1-c1ccc(F)cc1)C1CC1)CC([O-])=O
Compound: selenodiglutathione(2-)
SMILES: [NH3+][C@@H](CCC(=O)N[C@@H](CS[Se]SC[C@H](NC(=O)CC[C@H]([NH3+])C([O-])=O)C(=O)NCC([O-])=O)C(=O)NCC([O-])=O)C([O-])=O
Compound: pitavastatin(1-)
SMILES: O[C@H](C[C@H](O)\C=C\c1c(nc2ccccc2c1-c1ccc(F)cc1)C1CC1)CC([O-])=O
Compound: (3beta,16alpha)-13,28-epoxyoleanane-3,16,30-triol
SMILES: [H][C@@]12CC[C@]3(C)[C@]([H])(CC[C@]45OC[C@@]6(CC[C@](C)(CO)C[C@@]46[H])[C@H](O)C[C@@]35C)[C@@]1(C)CC[C@H](O)C2(C)C
Compound: 4-pyridylacetylglycine
SMILES: C=1C(=CC=NC1)CC(NCC(O)=O)=O
Compound: glutathioselenol(1-)
SMILES: [NH3+][C@@H](CCC(=O)N[C@@H](CS[SeH])C(=O)NCC([O-])=O)C([O-])=O
Compound: pyrazine-2-carboxylate
SMILES: [O-]C(=O)c1cnccn1
Compound: resorcinol sulfate
SMILES: Oc1cccc(OS(O)(=O)=O)c1
Compound: beta-D-GlcpA-(1->6)-beta-D-Galp
SMILES: O[C@@H]1O[C@H](CO[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)[C@H](O)[C@H](O)[C@H]1O
Compound: alpha-D-GlcpNAc-(1->3)-beta-D-Galp-(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](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@@H]1O
Compound: alpha-D-GlcpNAc-(1->4)-beta-D-Galp-(1->3)-D-GalpNAc
SMILES: CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H]1[C@H](O)[C@@H](O)[C@@H](O[C@@H]1CO)O[C@H]1[C@@H](O)[C@@H](CO)OC(O)[C@@H]1NC(C)=O
Compound: saxagliptin hydrate
SMILES: O.[H][C@]12C[C@@H](C#N)N(C(=O)[C@@H](N)C34CC5CC(CC(O)(C5)C3)C4)[C@@]1([H])C2
Compound: saxagliptin
SMILES: [H][C@]12C[C@@H](C#N)N(C(=O)[C@@H](N)C34CC5CC(CC(O)(C5)C3)C4)[C@@]1([H])C2
Compound: alpha-D-GlcpNAc-(1->4)-beta-D-Galp-(1->3)-beta-D-GlcpNAc
SMILES: CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H]1[C@H](O)[C@@H](O)[C@@H](O[C@@H]1CO)O[C@H]1[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]1NC(C)=O
Compound: alpha-D-GlcpNAc-(1->4)-beta-D-Galp-(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](O)[C@H](O)[C@H]3NC(C)=O)[C@H](O)[C@H]2O)[C@@H]1O
Compound: 4-carboxylato-2-thioxobutanoyl-CoA(5-)
SMILES: CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)C(O)C(=O)NCCC(=O)NCCSC(=O)C(=S)CCC([O-])=O
Compound: alpha-D-GlcpNAc-(1->4)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp
SMILES: CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H]1[C@H](O)[C@@H](O)[C@@H](O[C@@H]1CO)O[C@H]1[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]1CO)O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@@H]1O
Compound: 3-nitrotyramine zwitterion
SMILES: [NH3+]CCc1ccc([O-])c(c1)N(=O)=O
Compound: 4-hydroxy-3-nitrophenylacetaldehyde(1-)
SMILES: [H]C(=O)Cc1ccc([O-])c(c1)[N+]([O-])=O
Compound: alpha-D-GlcpNAc-(1->4)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(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](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5NC(C)=O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@@H]1O
Compound: 3-hydroxy-3-phenylpropionyl-CoA
SMILES: CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(O)c1ccccc1
Compound: feruloylacetate(1-)
SMILES: COc1cc(C=CC(=O)CC([O-])=O)ccc1O
Compound: 3-hydroxy-3-phenylpropionyl-CoA(4-)
SMILES: CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(O)c1ccccc1
Compound: Mo(VI)O2(OH)-molybdopterin cofactor(4-)
SMILES: [H][C@]12NC3=C(N[C@@]1([H])C1=C(S[Mo-]([O-])(=O)(=O)S1)[C@@H](COP([O-])([O-])=O)O2)C(=O)NC(N)=N3
Compound: feruloylacetic acid
SMILES: COc1cc(C=CC(=O)CC(O)=O)ccc1O
Compound: W(VI)O2(OH)-molybdopterin cofactor(4-)
SMILES: [H][C@]12NC3=C(N[C@@]1([H])C1=C(S[W-]([O-])(=O)(=O)S1)[C@@H](COP([O-])([O-])=O)O2)C(=O)NC(N)=N3
Compound: Mo(VI)O2(OH)-molybdopterin cofactor
SMILES: [H][C@]12NC3=C(N[C@@]1([H])C1=C(S[Mo-](O)(=O)(=O)S1)[C@@H](COP(O)(O)=O)O2)C(=O)NC(N)=N3
Compound: W(VI)O2(OH)-molybdopterin cofactor
SMILES: [H][C@]12NC3=C(N[C@@]1([H])C1=C(S[W-](O)(=O)(=O)S1)[C@@H](COP(O)(O)=O)O2)C(=O)NC(N)=N3
Compound: Mo(VI)-molybdopterin cytosine dinucleotide(4-)
SMILES: [H][C@]12NC3=C(N[C@@]1([H])C1=C(S[Mo-]([O-])(=O)(=O)S1)[C@@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(N)=NC1=O)O2)C(=O)NC(N)=N3
Compound: Mo(VI)-molybdopterin guanine dinucleotide(4-)
SMILES: [H][C@]12NC3=C(N[C@@]1([H])C1=C(S[Mo-]([O-])(=O)(=O)S1)[C@@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC4=C1N=C(N)NC4=O)O2)C(=O)NC(N)=N3
Compound: pyrazine-2-carboxylic acid
SMILES: OC(=O)c1cnccn1
Compound: 4-carboxy-2-thioxobutanoyl-CoA
SMILES: CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)C(O)C(=O)NCCC(=O)NCCSC(=O)C(=S)CCC(O)=O
Compound: cycloastragenol
SMILES: [H][C@@]12C[C@H](O)[C@@]3([H])C(C)(C)[C@@H](O)CC[C@@]33C[C@@]13CC[C@]1(C)[C@]([H])([C@@H](O)C[C@@]21C)[C@@]1(C)CC[C@H](O1)C(C)(C)O
Compound: N'-monoacetylchitobiose-6'-phosphate(1-)
SMILES: CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](COP([O-])([O-])=O)O[C@H]1O[C@H]1[C@H](O)[C@@H]([NH3+])C(O)O[C@@H]1CO
Compound: (2R,4S)-2-methyl-2,4-dihydroxydihydrofuran-3-one
SMILES: C[C@@]1(O)OC[C@H](O)C1=O
Compound: N'-monoacetylchitobiose-6'-phosphate
SMILES: CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](COP(O)(O)=O)O[C@H]1O[C@H]1[C@H](O)[C@@H](N)C(O)O[C@@H]1CO
Compound: alpha-D-GlcpNAc-(1->4)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(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](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O[C@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7NC(C)=O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5NC(C)=O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@@H]1O
Compound: alpha-D-GlcpNAc-(1->4)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc
SMILES: C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@H](O)O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O[C@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7NC(C)=O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5NC(C)=O)[C@H]4O)[C@H](O[C@@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H]3NC(C)=O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O
Compound: cyclopeptine
SMILES: CN1C(Cc2ccccc2)C(=O)Nc2ccccc2C1=O
Compound: fusidate
SMILES: [H][C@@]12CC[C@@]3(C)[C@@]([H])([C@H](O)C[C@@]4([H])\C([C@H](C[C@]34C)OC(C)=O)=C(/CCC=C(C)C)C([O-])=O)[C@@]1(C)CC[C@@H](O)[C@H]2C
Compound: dehydrocyclopeptine
SMILES: CN1C(=O)c2ccccc2NC(=O)C1=Cc1ccccc1
Compound: alpha-D-GlcpNAc-(1->6)-beta-D-Galp-(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]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O
Compound: beta-D-GlcpNAc-(1->2)-beta-D-Galp-(1->3)-alpha-D-GalpNAc
SMILES: CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1O[C@H]1[C@@H](O)[C@@H](CO)O[C@H](O)[C@@H]1NC(C)=O
Compound: beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-[beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-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](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[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](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O
Compound: callysponginol sulfate A(1-)
SMILES: CCCCCC\C=C/CCCCCCCCCCCCC#C[C@@H](OS([O-])(=O)=O)C(O)=O
Compound: beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-[beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-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](O)[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](O)[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: callysponginol sulfonic acid A
SMILES: CCCCCC\C=C/CCCCCCCCCCCCC#C[C@@H](OS(O)(=O)=O)C(O)=O
Compound: (Z)-dehydrocyclopeptine
SMILES: CN1C(=O)c2ccccc2NC(=O)\C1=C\c1ccccc1
Compound: (E)-dehydrocyclopeptine
SMILES: CN1C(=O)c2ccccc2NC(=O)\C1=C/c1ccccc1
Compound: (3-nitro-4-oxidophenyl)acetate
SMILES: [O-]C(=O)Cc1ccc([O-])c(c1)[N+]([O-])=O
Compound: (S)-cyclopeptine
SMILES: CN1[C@@H](Cc2ccccc2)C(=O)Nc2ccccc2C1=O
Compound: beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-[alpha-Neup5Ac-(2->6)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-GlcpNAc-(1->4)-beta-D-GlcpNAc
SMILES: [H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]2CO)O[C@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2OC[C@H]2O[C@@H](O[C@H]3[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]3CO)O[C@H]3[C@H](O)[C@@H](NC(C)=O)[C@H](O)O[C@@H]3CO)[C@@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O)C(O)=O)[C@H](O)[C@H](O)CO
Compound: (3R)-7,2'-dihydroxy-4'-methoxyisoflavanol
SMILES: C12=CC=C(C=C2OC[C@H](C1O)C=3C(=CC(=CC3)OC)O)O
Compound: 3'-O-(N-methylanthraniloyl)adenosine 5'-diphosphate
SMILES: CNc1ccccc1C(=O)O[C@@H]1[C@@H](COP(O)(=O)OP(O)(O)=O)O[C@H]([C@@H]1O)n1cnc2c(N)ncnc12
Compound: minocycline(1-)
SMILES: [H][C@@]12Cc3c(ccc(O)c3C(=O)C1=C([O-])[C@]1(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@]1([H])C2)N(C)C
Compound: novobiocin(1-)
SMILES: CO[C@@H]1[C@@H](OC(N)=O)[C@@H](O)[C@H](Oc2ccc3c([O-])c(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(=O)oc3c2C)OC1(C)C
Compound: beta-D-GlcpNAc-(1->3)-[beta-D-GlcpNAc-(1->4)]-[beta-D-GlcpNAc-(1->6)]-D-GlcpNAc
SMILES: CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1OC[C@H]1OC(O)[C@H](NC(C)=O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O
Compound: beta-D-GlcpNAc-(1->3)-[beta-D-GlcpNAc-(1->6)]-alpha-D-GalpNAc
SMILES: CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1OC[C@H]1O[C@H](O)[C@H](NC(C)=O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H]1O
Compound: beta-D-GlcpNAc-(1->3)-[beta-D-GlcpNAc-(1->6)]-beta-D-Galp-(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]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@@H]1O
Compound: Mo(VI)-molybdopterin guanine dinucleotide
SMILES: [H][C@]12NC3=C(N[C@@]1([H])C1=C(S[Mo-](O)(=O)(=O)S1)[C@@H](COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC4=C1N=C(N)NC4=O)O2)C(=O)NC(N)=N3
Compound: beta-D-GlcpNAc-(1->3)-alpha-D-GalpNAc
SMILES: CC(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O
Compound: norsolorinate anthrone(2-)
SMILES: CCCCCC(=O)c1c([O-])cc2Cc3cc([O-])cc(O)c3C(=O)c2c1O
Compound: norsolorinate(2-)
SMILES: CCCCCC(=O)c1c([O-])cc2C(=O)c3cc([O-])cc(O)c3C(=O)c2c1O
Compound: anagalligenin A
SMILES: [H][C@]1(O)CC[C@@]2(C)[C@@]([H])(CC[C@]3(C)[C@]2([H])CC[C@]24O[C@@H](O)[C@@]5([C@@H](O)CC(C)(C)C[C@@]25[H])[C@H](O)C[C@@]34C)C1(C)C
Compound: beta-D-GlcpNAc-(1->3)-beta-D-Galp
SMILES: CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@@H]1[C@@H](O)[C@H](O)O[C@H](CO)[C@@H]1O
Compound: 2-oxoglutaryl-CoA(5-)
SMILES: CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)C(O)C(=O)NCCC(=O)NCCSC(=O)C(=O)CCC([O-])=O
Compound: beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->3)-alpha-D-GalpNAc
SMILES: CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@H](O)[C@@H]2NC(C)=O)[C@@H]1O
Compound: Mo(VI)-molybdopterin cytosine dinucleotide
SMILES: [H][C@]12NC3=C(N[C@@]1([H])C1=C(S[Mo-](O)(=O)(=O)S1)[C@@H](COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(N)=NC1=O)O2)C(=O)NC(N)=N3
Compound: norsolorinic acid anthrone
SMILES: CCCCCC(=O)c1c(O)cc2Cc3cc(O)cc(O)c3C(=O)c2c1O
Compound: beta-D-GlcpNAc-(1->3)-beta-D-Galp-(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](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@@H]1O
Compound: norsolorinic acid
SMILES: CCCCCC(=O)c1c(O)cc2C(=O)c3cc(O)cc(O)c3C(=O)c2c1O
Compound: beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(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](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5NC(C)=O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@@H]1O
Compound: UDP-N-acetylmuramoyl-L-alanyl-gamma-D-glutamyl-N(6)-(L-alanyl)-L-lysyl-D-alanyl-D-alaninate(3-)
SMILES: C[C@H]([NH3+])C(=O)NCCCC[C@H](NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)C(C)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(C)=O)C([O-])=O)C(=O)N[C@H](C)C(=O)N[C@H](C)C([O-])=O
Compound: beta-D-GlcpNAc-(1->3)-D-Manp
SMILES: CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@@H]1[C@H](O)C(O)O[C@H](CO)[C@H]1O
Compound: beta-D-GlcpNAc-(1->4)-[beta-D-GlcpNAc-(1->6)]-alpha-D-GalpNAc
SMILES: CC(=O)N[C@H]1[C@@H](O)O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O
Compound: 8-oxo-dAMP(2-)
SMILES: Nc1ncnc2n([C@H]3C[C@H](O)[C@@H](COP([O-])([O-])=O)O3)c(=O)[nH]c12
Compound: 8-oxo-dADP(3-)
SMILES: Nc1ncnc2n([C@H]3C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])([O-])=O)O3)c(=O)[nH]c12
Compound: 2-oxo-dADP(3-)
SMILES: Nc1nc(=O)[nH]c2n(cnc12)[C@H]1C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])([O-])=O)O1
Compound: 2-oxoglutaryl-CoA
SMILES: CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)C(O)C(=O)NCCC(=O)NCCSC(=O)C(=O)CCC(O)=O
Compound: rifampicin zwitterion
SMILES: CO[C@H]1\C=C\O[C@@]2(C)Oc3c(C)c([O-])c4c(O)c(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)c(\C=N\N1CC[NH+](C)CC1)c(O)c4c3C2=O
Compound: N-hexadecanoyl-15-methylhexadecasphing-4-enine
SMILES: CCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)\C=C\CCCCCCCCCC(C)C
Compound: N-heptadecanoyl-15-methylhexadecasphing-4-enine
SMILES: CCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)\C=C\CCCCCCCCCC(C)C
Compound: N-(2-hydroxyhexadecanoyl)-15-methylhexadecasphing-4-enine
SMILES: CCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO)[C@H](O)\C=C\CCCCCCCCCC(C)C
Compound: N-octadecanoyl-15-methylhexadecasphing-4-enine
SMILES: CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)\C=C\CCCCCCCCCC(C)C
Compound: N-(2-hydroxyheptadecanoyl)-15-methylhexadecasphing-4-enine
SMILES: CCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO)[C@H](O)\C=C\CCCCCCCCCC(C)C
Compound: N-nonadecanoyl-15-methylhexadecasphing-4-enine
SMILES: CCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)\C=C\CCCCCCCCCC(C)C
Compound: N-(2-hydroxyoctadecanoyl)-15-methylhexadecasphing-4-enine
SMILES: CCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO)[C@H](O)\C=C\CCCCCCCCCC(C)C
Compound: N-icosanoyl-15-methylhexadecasphing-4-enine
SMILES: CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)\C=C\CCCCCCCCCC(C)C
Compound: N-(2-hydroxynonadecanoyl)-15-methylhexadecasphing-4-enine
SMILES: CCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO)[C@H](O)\C=C\CCCCCCCCCC(C)C