MonarchInit/C3PO huggingface dataset:
Compound: beta-D-Galp-(1->3)-beta-D-GalpNAc-(1->3)-alpha-D-Galp-(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]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]4NC(C)=O)[C@H]3O)[C@H](O)[C@H]2O)[C@@H]1O
Compound: alpha-D-Galp-(1->4)-beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-[alpha-D-Galp-(1->4)-beta-D-Galp-(1->3)-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](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]5O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](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]5O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O
Compound: alpha-D-Galp-(1->4)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-[alpha-D-Galp-(1->4)-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]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[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]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[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->3)-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]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3NC(C)=O)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O
Compound: alpha-D-Galp-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-Glcp
SMILES: C[C@@H]1O[C@@H](O[C@@H]2[C@@H](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](O)[C@H]3O)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O
Compound: alpha-Neup5Ac-(2->6)-beta-D-Galp-(1->3)-beta-DGlcpNAc-(1->3)-[beta-D-Galp-(1->4)-beta-DGlcpNAc-(1->6)]-beta-D-Galp-(1->4)-D-Glcp
SMILES: CC(=O)N[C@@H]1[C@@H](O)C[C@@](OC[C@H]2O[C@@H](O[C@H]3[C@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]5[C@@H](CO[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6NC(C)=O)OC(O)[C@H](O)[C@H]5O)[C@@H]4O)[C@@H]3NC(C)=O)[C@H](O)[C@@H](O)[C@H]2O)(O[C@H]1[C@H](O)[C@H](O)CO)C(O)=O
Compound: 3,4-dimethylindole-2-carboxylic acid
SMILES: Cc1c([nH]c2cccc(C)c12)C(O)=O
Compound: (R)-salbutamol
SMILES: CC(C)(C)NC[C@H](O)c1ccc(O)c(CO)c1
Compound: 6-hydroxy-N-methylmyosmine
SMILES: CN1CCC=C1c1ccc(O)nc1
Compound: SIS3
SMILES: Cl.COc1cc2CCN(Cc2cc1OC)C(=O)\C=C\c1c(-c2ccccc2)n(C)c2ncccc12
Compound: propamidine
SMILES: NC(=N)c1ccc(OCCCOc2ccc(cc2)C(N)=N)cc1
Compound: propamidine(2+)
SMILES: NC(=[NH2+])c1ccc(OCCCOc2ccc(cc2)C(N)=[NH2+])cc1
Compound: azophloxine
SMILES: [Na+].[Na+].CC(=O)Nc1cc(cc2cc(c(N=Nc3ccccc3)c(O)c12)S([O-])(=O)=O)S([O-])(=O)=O
Compound: 5-acetamido-4-hydroxy-3-(phenyldiazenyl)naphthalene-2,7-disulfonic acid
SMILES: CC(=O)Nc1cc(cc2cc(c(N=Nc3ccccc3)c(O)c12)S(O)(=O)=O)S(O)(=O)=O
Compound: 5-acetamido-4-hydroxy-3-(phenyldiazenyl)naphthalene-2,7-disulfonate
SMILES: CC(=O)Nc1cc(cc2cc(c(N=Nc3ccccc3)c(O)c12)S([O-])(=O)=O)S([O-])(=O)=O
Compound: prenyl-FMNH2(2-)
SMILES: Cc1cc2N(C[C@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O)C3=NC(=O)NC(=O)C3N3CCC(C)(C)c(c1C)c23
Compound: benzo scarlet 4BNS
SMILES: [Na+].[Na+].[Na+].COc1cccc(c1)N=Nc1c(O)c2ccc(NC(=O)Nc3ccc4c(O)c(N=Nc5ccc6cc(ccc6c5)S([O-])(=O)=O)c(cc4c3)S([O-])(=O)=O)cc2cc1S([O-])(=O)=O
Compound: benzo scarlet 4BNS free acid
SMILES: COc1cccc(c1)N=Nc1c(O)c2ccc(NC(=O)Nc3ccc4c(O)c(N=Nc5ccc6cc(ccc6c5)S(O)(=O)=O)c(cc4c3)S(O)(=O)=O)cc2cc1S(O)(=O)=O
Compound: R-Soterenol
SMILES: CC(C)NC[C@H](O)c1ccc(O)c(NS(C)(=O)=O)c1
Compound: benzo scarlet 4BNS(3-)
SMILES: COc1cccc(c1)N=Nc1c(O)c2ccc(NC(=O)Nc3ccc4c(O)c(N=Nc5ccc6cc(ccc6c5)S([O-])(=O)=O)c(cc4c3)S([O-])(=O)=O)cc2cc1S([O-])(=O)=O
Compound: methyl blue
SMILES: [Na+].[Na+].[O-]S(=O)(=O)c1ccc(Nc2ccc(cc2)C(=C2C=CC(C=C2)=[NH+]c2ccc(cc2)S([O-])(=O)=O)c2ccc(Nc3ccc(cc3)S([O-])(=O)=O)cc2)cc1
Compound: alpha-L-Fucp-(1->2)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-[alpha-L-Fucp-(1->2)-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)-[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]5O[C@@H](C)[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]5O[C@@H](C)[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: (R)-2-hydroxybutanoyl-CoA(4-)
SMILES: [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)[C@@H](CC)O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O
Compound: (R)-2-hydroxybutanoyl-CoA
SMILES: [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)[C@@H](CC)O)=O)=O)O)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O
Compound: (25R)-7alpha,26-dihydroxycholest-4-en-3-one
SMILES: [C@]12([C@]([C@]3([C@](CC1)([C@@]4(C(=CC(CC4)=O)C[C@H]3O)C)[H])[H])(CC[C@@]2([C@@H](CCC[C@@H](C)CO)C)[H])[H])C
Compound: methyl blue free acid
SMILES: OS(=O)(=O)c1ccc(Nc2ccc(cc2)C(=C2C=CC(C=C2)=Nc2ccc(cc2)S(O)(=O)=O)c2ccc(Nc3ccc(cc3)S(O)(=O)=O)cc2)cc1
Compound: mauveine A
SMILES: Cc1ccc(Nc2ccc3nc4cc(C)c(N)cc4[n+](-c4ccccc4)c3c2)cc1
Compound: mauveine B
SMILES: Cc1ccc(Nc2cc(C)c3nc4cc(C)c(N)cc4[n+](-c4ccccc4)c3c2)cc1
Compound: mauveine B2
SMILES: Cc1ccc(Nc2ccc3nc4cc(C)c(N)cc4[n+](-c4ccc(C)cc4)c3c2)cc1
Compound: mauveine C
SMILES: Cc1ccc(Nc2cc(C)c3nc4cc(C)c(N)cc4[n+](-c4ccc(C)cc4)c3c2)cc1
Compound: fast red B
SMILES: COc1cc(ccc1[N+]#N)[N+]([O-])=O.OS(=O)(=O)c1cccc2c(cccc12)S([O-])(=O)=O
Compound: 2-methoxy-4-nitrobenzenediazonium
SMILES: COc1cc(ccc1[N+]#N)[N+]([O-])=O
Compound: 3-ethoxy-1-propanol
SMILES: CCOCCCO
Compound: hexyl octanoate
SMILES: CCCCCCCC(=O)OCCCCCC
Compound: (2R,3E)-5-oxopent-3-ene-1,2,5-tricarboxylate
SMILES: [O-]C(=O)C[C@H](\C=C\C(=O)C([O-])=O)C([O-])=O
Compound: diazoethane
SMILES: CC=[N+]=[N-]
Compound: methyl undecenate
SMILES: COC(=O)CCCCCCCCC=C
Compound: methyl laurate
SMILES: CCCCCCCCCCCC(=O)OC
Compound: octyl acetate
SMILES: CCCCCCCCOC(C)=O
Compound: beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-D-Glc
SMILES: CC(=O)N[C@@H]1[C@@H](O)C[C@@](O[C@H](CO)[C@@H](O)[C@@H]2O[C@@](C[C@H](O)[C@H]2NC(C)=O)(O[C@@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](CO)OC(O)[C@H](O)[C@H]3O)O[C@H](CO)[C@@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)C(O)=O)(O[C@H]1[C@H](O)[C@H](O)CO)C(O)=O
Compound: 1-bromo-4-cyclopropylbenzene
SMILES: Brc1ccc(cc1)C1CC1
Compound: undecan-1-ol
SMILES: C(CCCCCCC)CCCO
Compound: isobutyl benzoate
SMILES: CC(C)COC(=O)c1ccccc1
Compound: ethyl nonanoate
SMILES: CCCCCCCCC(=O)OCC
Compound: 4-methyl-3-penten-1-amine
SMILES: CC(C)=CCCN
Compound: ethyl 3-(methylthio)propionate
SMILES: CCOC(=O)CCSC
Compound: (2Z,4Z)-2-hydroxyhepta-2,4-dienedioate
SMILES: C(=C/C=C(/C([O-])=O)\O)/CC([O-])=O
Compound: 2-methylthiolan-3-one
SMILES: CC1SCCC1=O
Compound: (4Z)-2-oxohept-4-enedioate
SMILES: C(=C\CC(C([O-])=O)=O)\CC([O-])=O
Compound: 4-penten-2-one
SMILES: CC(=O)CC=C
Compound: (2R,3E)-5-oxopent-3-ene-1,2,5-tricarboxylic acid
SMILES: OC(=O)C[C@H](\C=C\C(=O)C(O)=O)C(O)=O
Compound: hexyl acetate
SMILES: CCCCCCOC(C)=O
Compound: nonyl acetate
SMILES: CCCCCCCCCOC(C)=O
Compound: ethyl 2-hydroxy-3-phenylpropanoate
SMILES: CCOC(=O)C(O)Cc1ccccc1
Compound: ethyl 2-hexenoate
SMILES: CCCC=CC(=O)OCC
Compound: 4-penten-1-yl acetate
SMILES: CC(=O)OCCCC=C
Compound: beta-D-GalpNAc-(1->4)-[alpha-Neup5Ac-(2->8)-alpha-Neup5Ac-(2->3)]-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer(d18:1/18:0)
SMILES: CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[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@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCCCCC
Compound: 4,5-dimethyl-1-hexene
SMILES: CC(C)C(C)CC=C
Compound: ADP(2-)
SMILES: Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP(O)([O-])=O)[C@@H](O)[C@H]1O
Compound: beta-D-GlcpNAc-(1->2)-[beta-D-GlcpNAc-(1->6)]-alpha-D-Manp-(1->6)-[beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc
SMILES: CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5NC(C)=O)[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: alpha-D-Galp-(1->3)-beta-D-Galp-(1->3)-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](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]3O)[C@H]2O)[C@H]1NC(C)=O
Compound: (S)-4-hydroxy-2-oxoheptanedioate
SMILES: C(C[C@@H](CC(C([O-])=O)=O)O)C([O-])=O
Compound: 4-ethyl-1-hexene
SMILES: CCC(CC)CC=C
Compound: ethyl 1-allylcyclopropanecarboxylate
SMILES: CCOC(=O)C1(CC=C)CC1
Compound: alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-[alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-[alpha-L-Fucp-(1->6)]-beta-D-GlcpNAc
SMILES: C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](O)[C@H](NC(C)=O)[C@@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O
Compound: 3-ethoxy-2-butanone
SMILES: CCOC(C)C(C)=O
Compound: methyl undecanoate
SMILES: CCCCCCCCCCC(=O)OC
Compound: dihydromyrcenol
SMILES: CC(CCCC(C)(C)O)C=C
Compound: myrcenol
SMILES: CC(C)(O)CCCC(=C)C=C
Compound: (4E)-2,3-dimethylhexa-1,4-diene
SMILES: C\C=C\C(C)C(C)=C
Compound: prenyl-FMNH2
SMILES: Cc1cc2N(C[C@H](O)[C@H](O)[C@H](O)COP(O)(O)=O)C3=NC(=O)NC(=O)C3N3CCC(C)(C)c(c1C)c23
Compound: 1-iodotetradecane
SMILES: CCCCCCCCCCCCCCI
Compound: alpha-D-Galp-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-{alpha-D-Galp-(1->3)-[alpha-L-Fucp-(1->2)]-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)-[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]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H]5O[C@@H]5O[C@@H](C)[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]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H]5O[C@@H]5O[C@@H](C)[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: 3-methylbutyl 2-hydroxypropanoate
SMILES: CC(C)CCOC(=O)C(C)O
Compound: chloroprallethrin
SMILES: CC1=C(CC#C)C(=O)C[C@@H]1OC(=O)[C@@H]1[C@@H](C=C(Cl)Cl)C1(C)C
Compound: 3-methylbutyl octanoate
SMILES: CCCCCCCC(=O)OCCC(C)C
Compound: isoamyl isobutyrate
SMILES: CC(C)CCOC(=O)C(C)C
Compound: 16alpha-hydroxydehydroepiandrosterone 3-sulfate(1-)
SMILES: C1[C@@]2([C@@]([C@@]3(C(C[C@@H](OS([O-])(=O)=O)CC3)=C1)C)(CC[C@]4([C@]2(C[C@H](C4=O)O)[H])C)[H])[H]
Compound: 1,5-diaminotetrazole
SMILES: Nc1nnnn1N
Compound: beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->2)-[beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->6)]-alpha-D-Manp-(1->6)-[beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc
SMILES: CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H]5NC(C)=O)[C@@H](O)[C@H](O)[C@@H]4O[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]5O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O
Compound: cyhalodiamide
SMILES: Cc1cc(ccc1NC(=O)c1cccc(Cl)c1C(=O)NC(C)(C)C#N)C(F)(C(F)(F)F)C(F)(F)F
Compound: 3-methylbutyl hexanoate
SMILES: CCCCCC(=O)OCCC(C)C
Compound: fluazaindolizine
SMILES: S(=O)(=O)(NC(=O)C1=CN2C=C(C=C(C2=N1)Cl)C(F)(F)F)C=3C=C(C=CC3Cl)OC
Compound: 2-acetoxypropanal
SMILES: CC(OC(C)=O)C=O
Compound: 1-undecyne
SMILES: CCCCCCCCCC#C
Compound: beta-ionone 5,6-epoxide
SMILES: CC(=O)C=CC12OC1(C)CCCC2(C)C
Compound: S-octyl ethanethioate
SMILES: CCCCCCCCSC(C)=O
Compound: hexyl propanoate
SMILES: CCCCCCOC(=O)CC
Compound: beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)-[beta-D-GlcpNAc-(1->4)]-{beta-D-GlcpNAc-(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]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]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[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]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: 1-aminopentadecane
SMILES: CCCCCCCCCCCCCCCN
Compound: 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-3-yl]-N-[(methoxyamino)methylidene]-2-methylbenzamide
SMILES: CON=CNC(=O)c1ccc(cc1C)C1=NOC(C1)(c1cc(Cl)cc(Cl)c1)C(F)(F)F
Compound: (S)-fluxametamide
SMILES: CON=CNC(=O)c1ccc(cc1C)C1=NO[C@@](C1)(c1cc(Cl)cc(Cl)c1)C(F)(F)F
Compound: (R)-fluxametamide
SMILES: CON=CNC(=O)c1ccc(cc1C)C1=NO[C@](C1)(c1cc(Cl)cc(Cl)c1)C(F)(F)F
Compound: epsilon-metofluthrin
SMILES: COCc1c(F)c(F)c(COC(=O)[C@@H]2[C@@H](\C=C/C)C2(C)C)c(F)c1F
Compound: beta-D-GlcpNAc-(1->6)-[beta-D-GlcpNAc-(1->2)]-alpha-D-Manp-(1->6)-[beta-D-GlcpNAc-(1->4)]-{beta-D-GlcpNAc-(1->4)-[beta-D-GlcpNAc-(1->2)]-alpha-D-Manp-(1->3)}-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-beta-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]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5NC(C)=O)[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]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[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]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: beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)-[beta-D-GlcpNAc-(1->4)]-{beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->4)-[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]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]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@H](O[C@H]4O[C@H](CO)[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](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: hexyl butyrate
SMILES: CCCCCCOC(=O)CCC
Compound: ethyl 3-hexenoate
SMILES: CCOC(=O)CC=CCC
Compound: (3S)-3-hydroxyoctadecanoyl-CoA(4-)
SMILES: [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)C[C@@H](O)CCCCCCCCCCCCCCC)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O
Compound: (3S)-3-hydroxyicosanoyl-CoA(4-)
SMILES: [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)C[C@@H](O)CCCCCCCCCCCCCCCCC)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O
Compound: (3S)-3-hydroxytetracosanoyl-CoA(4-)
SMILES: [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC([C@H](C(NCCC(NCCSC(=O)C[C@@H](O)CCCCCCCCCCCCCCCCCCCCC)=O)=O)O)(C)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O
Compound: (3S)-3-hydroxydocosanoyl-CoA(4-)
SMILES: [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC([C@H](C(NCCC(NCCSC(=O)C[C@@H](O)CCCCCCCCCCCCCCCCCCC)=O)=O)O)(C)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O
Compound: epsilon-momfluorothrin
SMILES: COCc1c(F)c(F)c(COC(=O)[C@@H]2[C@@H](\C=C(\C)C#N)C2(C)C)c(F)c1F
Compound: 1-hepten-3-one
SMILES: CCCCC(=O)C=C
Compound: 1-p-menth-1-ene-9-al
SMILES: CC(C=O)C1CCC(C)=CC1
Compound: isobutyl decanoate
SMILES: O(C(CCCCCCCCC)=O)CC(C)C
Compound: 6beta-hydroxyandrost-4-ene-3,17-dione
SMILES: C[C@]12CC[C@H]3[C@@H](C[C@@H](O)C4=CC(=O)CC[C@]34C)[C@@H]1CCC2=O
Compound: 2,4,5-trimethyl-1,3-dioxolane
SMILES: CC1OC(C)C(C)O1
Compound: beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)-[beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)]-alpha-D-Manp-(1->6)-[beta-D-GlcpNAc-(1->4)]-[beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Man-(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]4O[C@H](CO[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](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]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=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: (Z)-beta-ocimene
SMILES: CC(C)=CC\C=C(\C)C=C
Compound: ethyl 4-octenoate
SMILES: CCCC=CCCC(=O)OCC
Compound: 3-(difluoromethyl)-N-methoxy-1-methyl-N-[1-(2,4,6-trichlorophenyl)propan-2-yl]pyrazole-4-carboxamide
SMILES: CON(C(C)Cc1c(Cl)cc(Cl)cc1Cl)C(=O)c1cn(C)nc1C(F)F
Compound: (S)-pydiflumetofen
SMILES: CON([C@@H](C)Cc1c(Cl)cc(Cl)cc1Cl)C(=O)c1cn(C)nc1C(F)F
Compound: (R)-pydiflumetofen
SMILES: CON([C@H](C)Cc1c(Cl)cc(Cl)cc1Cl)C(=O)c1cn(C)nc1C(F)F
Compound: beta-D-Galp6S-(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](COS(O)(=O)=O)[C@H](O)[C@H](O)[C@H]1O
Compound: 7-octen-2-one
SMILES: CC(=O)CCCCC=C
Compound: (4E)-hept-4-en-2-one
SMILES: CC\C=C\CC(C)=O
Compound: hexane-2,3-dione
SMILES: CCCC(=O)C(C)=O
Compound: (4-hexyl-2,5-dioxo-2,5-dihydro-3-furanyl)acetic acid
SMILES: CCCCCCC1=C(CC(O)=O)C(=O)OC1=O
Compound: 7-octen-2-ol
SMILES: CC(O)CCCCC=C
Compound: 3-methylsuccinic anhydride
SMILES: CC1CC(=O)OC1=O
Compound: SIS3 free base
SMILES: COc1cc2CCN(Cc2cc1OC)C(=O)\C=C\c1c(-c2ccccc2)n(C)c2ncccc12
Compound: (2E)-2-tridecene
SMILES: CCCCCCCCCC\C=C\C
Compound: SIS3 free base(1+)
SMILES: [H+].COc1cc2CCN(Cc2cc1OC)C(=O)\C=C\c1c(-c2ccccc2)n(C)c2ncccc12
Compound: 2-octylfuran
SMILES: CCCCCCCCC1=CC=CO1
Compound: 15alpha-hydroxyestradiol
SMILES: C1=C2C(CC[C@]3([C@@]4([C@H](C[C@@H]([C@]4(CC[C@@]32[H])C)O)O)[H])[H])=CC(=C1)O
Compound: 2,6-dimethyl-5-hepten-1-ol
SMILES: CC(CO)CCC=C(C)C
Compound: 1-isopropoxyacetone
SMILES: CC(C)OCC(C)=O
Compound: 2-(1-phenylethyl)-1,3-dioxolane
SMILES: CC(C1OCCO1)c1ccccc1
Compound: 1,3-dioxolane
SMILES: C1COCO1
Compound: 7alpha-hydroxyestradiol
SMILES: C1=C2C(C[C@H]([C@]3([C@@]4(CC[C@@H]([C@]4(CC[C@@]32[H])C)O)[H])[H])O)=CC(=C1)O
Compound: 3-cyano-2-butanone
SMILES: CC(C#N)C(C)=O
Compound: 2,6-dimethyl-1,3,5,7-octatetraene
SMILES: CC(=C)C=CC=C(C)C=C
Compound: 3-phenyldecane
SMILES: CCCCCCCC(CC)c1ccccc1
Compound: 4-hydroxyestrone
SMILES: C[C@]12CC[C@H]3[C@@H](CCc4c(O)c(O)ccc34)[C@@H]1CCC2=O
Compound: alpha-L-Fucp-(1->2)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-[alpha-L-Fucp-(1->2)-beta-D-Galp-(1-4)-beta-D-GlcpNAc-(1->6)]-beta-D-GalpNAc
SMILES: C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](OC[C@H]3OC(O)[C@H](NC(C)=O)[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]5O[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@H]3O)O[C@@H]2CO)[C@@H](O)[C@H](O)[C@@H]1O
Compound: 1,1,6-trimethyltetralin
SMILES: Cc1ccc2c(CCCC2(C)C)c1
Compound: 6alpha-hydroxyestrone
SMILES: C[C@]12CC[C@H]3[C@@H](C[C@H](O)c4cc(O)ccc34)[C@@H]1CCC2=O
Compound: N-icosanoylglycine
SMILES: CCCCCCCCCCCCCCCCCCCC(=O)NCC(O)=O
Compound: 2,3-dihydrobenzofuran
SMILES: C1Cc2ccccc2O1
Compound: (16Z,19Z,22Z,25Z,28Z)-tetratriacontapentaenoic acid
SMILES: CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCCC(O)=O
Compound: 3-furaldehyde
SMILES: O=Cc1ccoc1
Compound: alpha-L-Fucp-(1->2)-[alpha-D-Galp-(1->3)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-{alpha-L-Fucp-(1->2)-[alpha-D-Galp-(1->3)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)}-D-GalpNAc
SMILES: C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](NC(C)=O)[C@H](OC[C@H]4OC(O)[C@H](NC(C)=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]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]6O)[C@H](O)[C@H]5NC(C)=O)[C@H]4O)O[C@@H]3CO)O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O
Compound: 3-formylthiophene
SMILES: O=Cc1ccsc1
Compound: (18Z,21Z,24Z,27Z,30Z)-hexatriacontapentaenoic acid
SMILES: CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCCCCC(O)=O
Compound: alpha-L-Fucp-(1->2)-[alpha-D-GalpNAc-(1->3)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-{alpha-L-Fucp-(1->2)-[alpha-D-GalpNAc-(1->3)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)}-D-GalpNAc
SMILES: C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](NC(C)=O)[C@H](OC[C@H]4OC(O)[C@H](NC(C)=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]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7NC(C)=O)[C@H]6O[C@@H]6O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]6O)[C@H](O)[C@H]5NC(C)=O)[C@H]4O)O[C@@H]3CO)O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O
Compound: 4-hydroxypyridine
SMILES: Oc1ccncc1
Compound: alpha-D-GalpNAc-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-{alpha-D-GalpNAc-(1->3)-[alpha-L-Fucp-(1->2)]-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)-[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]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6NC(C)=O)[C@H]5O[C@@H]5O[C@@H](C)[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]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6NC(C)=O)[C@H]5O[C@@H]5O[C@@H](C)[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: alpha-D-Galp-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-{alpha-D-Galp-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)}-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-[alpha-L-Fucp-(1->6)]-beta-D-GlcpNAc
SMILES: C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](O)[C@H](NC(C)=O)[C@@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O[C@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H]5O[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O[C@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H]5O[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O
Compound: 15alpha-hydroxyestrone
SMILES: [C@H]1([C@]2([C@]3([C@@](C4=C(C=C(O)C=C4)CC3)(CC[C@@]2(C(=O)C1)C)[H])[H])[H])O
Compound: alpha-Neup5Ac-(2->6)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)-[alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->3)]-beta-D-Galp-(1->4)-D-Glcp
SMILES: C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO[C@@]6(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O6)[C@H](O)[C@H](O)CO)C(O)=O)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)O[C@@H](O[C@@H]4[C@@H](CO)OC(O)[C@H](O)[C@H]4O)[C@@H]3O)[C@@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O
Compound: 16beta-hydroxyestradiol
SMILES: C1=C2C(CC[C@]3([C@@]4(C[C@@H]([C@@H]([C@]4(CC[C@@]32[H])C)O)O)[H])[H])=CC(=C1)O
Compound: beta-D-GlcpNAc-(1->4)-[alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)]-[alpha-Neup5Ac-(2->3)-beta-DGalp-(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@@]6(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O6)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=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@@]6(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O6)[C@H](O)[C@H](O)CO)C(O)=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-GlcpNAc-(1->4)-[alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-[alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->4)]-alpha-D-Manp-(1->3)]-[alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->4)-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]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O[C@@]7(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O7)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]6O)[C@H](O)[C@H]5NC(C)=O)[C@H](O)[C@@H]4O)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@H](O[C@H]4O[C@H](CO)[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@@]7(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O7)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]6O)[C@H](O)[C@H]5NC(C)=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@@]6(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O6)[C@H](O)[C@H](O)CO)C(O)=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: erythrono-1,4-lactone
SMILES: O[C@@H]1COC(=O)[C@@H]1O
Compound: 6beta-hydroxyestrone
SMILES: C1[C@]2([C@]3([C@@](C4=C(C=C(O)C=C4)[C@@H](C3)O)(CC[C@@]2(C(=O)C1)C)[H])[H])[H]
Compound: fast blue salt B
SMILES: [Cl-].[Cl-].[Cl-].[Cl-].[Zn++].COc1cc(ccc1[N+]#N)-c1ccc([N+]#N)c(OC)c1
Compound: 16beta-hydroxyestrone
SMILES: C1[C@]2([C@]3([C@@](C4=C(C=C(O)C=C4)CC3)(CC[C@@]2(C(=O)[C@H]1O)C)[H])[H])[H]
Compound: fast blue B
SMILES: COc1cc(ccc1[N+]#N)-c1ccc([N+]#N)c(OC)c1
Compound: Evans blue free acid
SMILES: Cc1cc(ccc1N=Nc1ccc2c(cc(c(N)c2c1O)S(O)(=O)=O)S(O)(=O)=O)-c1ccc(N=Nc2ccc3c(cc(c(N)c3c2O)S(O)(=O)=O)S(O)(=O)=O)c(C)c1
Compound: Evans blue(4-)
SMILES: Cc1cc(ccc1\N=N\c1ccc2c(cc(c(N)c2c1O)S([O-])(=O)=O)S([O-])(=O)=O)-c1ccc(\N=N\c2ccc3c(cc(c(N)c3c2O)S([O-])(=O)=O)S([O-])(=O)=O)c(C)c1
Compound: azure A
SMILES: [Cl-].CN(C)c1ccc2nc3ccc(N)cc3[s+]c2c1
Compound: 3-amino-7-(dimethylamino)phenothiazin-5-ium
SMILES: CN(C)c1ccc2nc3ccc(N)cc3[s+]c2c1
Compound: azure B
SMILES: [Cl-].CNc1ccc2nc3ccc(cc3[s+]c2c1)N(C)C
Compound: mycophenolate mofetil
SMILES: COc1c(C)c2COC(=O)c2c(O)c1C\C=C(/C)CCC(=O)OCCN1CCOCC1
Compound: 3-(dimethylamino)-7-(methylamino)phenothiazin-5-ium
SMILES: CNc1ccc2nc3ccc(cc3[s+]c2c1)N(C)C
Compound: azure C
SMILES: [Cl-].CNc1ccc2nc3ccc(N)cc3[s+]c2c1
Compound: 3-amino-7-(methylamino)phenothiazin-5-ium
SMILES: CNc1ccc2nc3ccc(N)cc3[s+]c2c1
Compound: victoria blue 4R
SMILES: [Cl-].CN(C)c1ccc(cc1)C(=C1C=CC(C=C1)=[N+](C)C)c1ccc(N(C)c2ccccc2)c2ccccc12
Compound: victoria blue 4R(1+)
SMILES: CN(C)c1ccc(cc1)C(=C1C=CC(C=C1)=[N+](C)C)c1ccc(N(C)c2ccccc2)c2ccccc12
Compound: night blue
SMILES: [Cl-].CCN(CC)c1ccc(cc1)C(=C1C=CC(C=C1)=[N+](CC)CC)c1ccc(Nc2ccccc2)c2ccccc12
Compound: night blue(1+)
SMILES: CCN(CC)c1ccc(cc1)C(=C1C=CC(C=C1)=[N+](CC)CC)c1ccc(Nc2ccccc2)c2ccccc12
Compound: tolonium chloride
SMILES: [Cl-].CN(C)c1ccc2nc3cc(C)c(N)cc3[s+]c2c1
Compound: tolonium
SMILES: CN(C)c1ccc2nc3cc(C)c(N)cc3[s+]c2c1
Compound: methyl green
SMILES: [Cl-].[Cl-].CN(C)c1ccc(cc1)C(=C1C=CC(C=C1)=[N+](C)C)c1ccc(cc1)[N+](C)(C)C
Compound: methyl green(2+)
SMILES: CN(C)c1ccc(cc1)C(=C1C=CC(C=C1)=[N+](C)C)c1ccc(cc1)[N+](C)(C)C
Compound: victoria blue B
SMILES: [Cl-].CN(C)c1ccc(cc1)C(=C1C=CC(C=C1)=[N+](C)C)c1ccc(Nc2ccccc2)c2ccccc12
Compound: victoria blue B(1+)
SMILES: CN(C)c1ccc(cc1)C(=C1C=CC(C=C1)=[N+](C)C)c1ccc(Nc2ccccc2)c2ccccc12
Compound: (25R)-3beta,26-dihydroxycholest-5-en-7-one
SMILES: C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(C(C=C2C[C@H](C1)O)=O)[H])(CC[C@@]4([C@H](C)CCC[C@@H](C)CO)[H])[H])C)[H])C
Compound: basic brown 1
SMILES: Nc1ccc(N=Nc2cccc(c2)N=Nc2ccc(N)cc2N)c(N)c1
Compound: alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)-[alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)]-alpha-D-Manp-(1->6)-[beta-D-GlcpNAc-(1->4)]-[alpha-Neup5Ac-(2->3)-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)-beta-D-GlcpNAc
SMILES: CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O[C@@]7(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O7)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]6O)[C@H](O)[C@H]5NC(C)=O)[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@@]6(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O6)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=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@@]6(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O6)[C@H](O)[C@H](O)CO)C(O)=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: N'-[(4-oxo-4H-chromen-3-yl)methylene]nicotinohydrazide
SMILES: C=1C=CC2=C(C1)C(C(=CO2)C(=NNC(C=3C=CC=NC3)=O)[H])=O
Compound: pararosaniline
SMILES: C=1C(=CC=C(C1)N)C(=C2C=CC(=N)C=C2)C=3C=CC(=CC3)N.Cl
Compound: pararosaniline(1+)
SMILES: C=1C(=CC=C(C1)N)C(=C2C=CC(=[NH2+])C=C2)C=3C=CC(=CC3)N
Compound: rosanilin
SMILES: Cl.C=1C(=CC=C(C1)N)C(=C2C=CC(=N)C=C2)C=3C=C(C(=CC3)N)C
Compound: rosanilin free base
SMILES: C=1C(=CC=C(C1)N)C(=C2C=CC(=N)C=C2)C=3C=C(C(=CC3)N)C
Compound: rosanilin(1+)
SMILES: C=1C(=CC=C(C1)N)C(=C2C=CC(=[NH2+])C=C2)C=3C=C(C(=CC3)N)C
Compound: magenta II
SMILES: C=1C(=CC(=C(C1)N)C)C(=C2C=CC(=N)C=C2)C=3C=C(C(=CC3)N)C.Cl
Compound: magenta II free base
SMILES: C=1C(=CC(=C(C1)N)C)C(=C2C=CC(=N)C=C2)C=3C=C(C(=CC3)N)C
Compound: magenta II(1+)
SMILES: C=1C(=CC(=C(C1)N)C)C(=C2C=CC(=[NH2+])C=C2)C=3C=C(C(=CC3)N)C
Compound: new fuchsin
SMILES: Cl.C=1C(=CC(=C(C1)N)C)C(=C2C=C(C(=N)C=C2)C)C=3C=C(C(=CC3)N)C
Compound: new fuchsin free base
SMILES: C=1C(=CC(=C(C1)N)C)C(=C2C=C(C(=N)C=C2)C)C=3C=C(C(=CC3)N)C
Compound: new fuchsin(1+)
SMILES: C=1C(=CC(=C(C1)N)C)C(=C2C=C(C(=[NH2+])C=C2)C)C=3C=C(C(=CC3)N)C
Compound: methylene green
SMILES: [Cl-].C12=[S+]C=3C(N=C1C=CC(=C2)N(C)C)=CC=C(C3[N+]([O-])=O)N(C)C
Compound: (-)-car-4-ene
SMILES: C1=C[C@]2(C([C@]2(C[C@@H]1C)[H])(C)C)[H]
Compound: (25R)-3beta-hydroxycholest-5-en-7-one-26-al
SMILES: C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(C(C=C2C[C@H](C1)O)=O)[H])(CC[C@@]4([C@H](C)CCC[C@@H](C)C([H])=O)[H])[H])C)[H])C
Compound: (25R)-3beta-hydroxycholest-5-en-7-one-26-oate
SMILES: C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(C(C=C2C[C@H](C1)O)=O)[H])(CC[C@@]4([C@H](C)CCC[C@@H](C)C([O-])=O)[H])[H])C)[H])C
Compound: 3-[(2-hydroxyethyl)thio]-1-propanol
SMILES: C(CCO)SCCO
Compound: rabeprazole
SMILES: COCCCOc1ccnc(CS(=O)c2nc3ccccc3[nH]2)c1C
Compound: 3,7-bis(dimethylamino)-4-nitrophenothiazin-5-ium
SMILES: C12=[S+]C=3C(N=C1C=CC(=C2)N(C)C)=CC=C(C3[N+]([O-])=O)N(C)C
Compound: (2E)-hex-2-en-1-yl propanoate
SMILES: O(C/C=C/CCC)C(=O)CC
Compound: isobutyl butyrate
SMILES: C(C(=O)OCC(C)C)CC
Compound: pentyl butyrate
SMILES: C(C(=O)OCCCCC)CC
Compound: ethyl 3-hydroxybutyrate
SMILES: C(C(=O)OCC)C(C)O
Compound: ethyl 4-tert-butylbenzoate
SMILES: C1=CC(=CC=C1C(C)(C)C)C(OCC)=O
Compound: (3S)-3-hydroxyoleoyl-CoA(4-)
SMILES: [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(C[C@H](CCCCC/C=C\CCCCCCCC)O)=O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O
Compound: ethyl 2-heptenoate
SMILES: CCCCC(=CC(OCC)=O)[H]
Compound: trans-4-tert-butylcyclohexanecarboxylic acid
SMILES: C1C[C@](CC[C@@]1(C(C)(C)C)[H])(C(O)=O)[H]
Compound: rabeprazole sodium
SMILES: [Na+].COCCCOc1ccnc(CS(=O)c2nc3ccccc3[n-]2)c1C
Compound: N-(2,6-dimethylphenyl)-2-{4-[2-hydroxy-3-(2-methoxyphenoxy)propyl]piperazin-1-yl}acetamide
SMILES: C1(=C(C=CC=C1)OC)OCC(CN2CCN(CC2)CC(NC3=C(C=CC=C3C)C)=O)O
Compound: mesylmethyl(benzyl)sulfone
SMILES: C=1(C=CC=CC1)CS(=O)(=O)CS(=O)(=O)C
Compound: (S)-ranolazine
SMILES: C1(=C(C=CC=C1)OC)OC[C@H](CN2CCN(CC2)CC(NC3=C(C=CC=C3C)C)=O)O
Compound: alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)-[alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)]-alpha-D-Manp-(1->6)-[beta-D-GlcpNAc-(1->4)]-{alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-[alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->4)]-alpha-D-Manp-(1->3)}-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc
SMILES: O([C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@@]4(C[C@@H]([C@H]([C@@](O4)([C@@H]([C@@H](CO)O)O)[H])NC(C)=O)O)C(=O)O)O)O)NC(C)=O)O)O)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[C@@]7(C[C@@H]([C@H]([C@@](O7)([C@@H]([C@@H](CO)O)O)[H])NC(C)=O)O)C(=O)O)O)O)NC(C)=O)C[C@H]8O[C@H]([C@H]([C@H]([C@@H]8O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)NC(C)=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[C@H]%12[C@@H]([C@H]([C@H]([C@H](O%12)CO)O)O[C@@]%13(C[C@@H]([C@H]([C@@](O%13)([C@@H]([C@@H](CO)O)O)[H])NC(C)=O)O)C(=O)O)O)O)NC(C)=O)O)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[C@@]%16(C[C@@H]([C@H]([C@@](O%16)([C@@H]([C@@H](CO)O)O)[H])NC(C)=O)O)C(=O)O)O)O)NC(C)=O)O)O[C@H]%17[C@@H]([C@H]([C@@H](O[C@@H]%17CO)O[C@H]%18[C@@H]([C@H]([C@@H](O[C@@H]%18CO)O)NC(C)=O)O)NC(C)=O)O
Compound: 3-oxooleoyl-CoA(4-)
SMILES: [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(CC(CCCCC/C=C\CCCCCCCC)=O)=O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O
Compound: (R)-ranolazine
SMILES: C1(=C(C=CC=C1)OC)OC[C@@H](CN2CCN(CC2)CC(NC3=C(C=CC=C3C)C)=O)O
Compound: (7Z)-hexadecenoyl-CoA(4-)
SMILES: [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(CCCCC/C=C\CCCCCCCC)=O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O
Compound: alpha-Neup5Ac-(2->6)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)-[beta-D-GlcpNAc-(1->4)]-[alpha-Neup5Ac-(2->6)-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)-beta-D-GlcpNAc
SMILES: O([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)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO[C@@]4(C[C@@H]([C@H]([C@@](O4)([C@@H]([C@@H](CO)O)O)[H])NC(C)=O)O)C(=O)O)O)O)O)O)NC(C)=O)C[C@H]5O[C@H]([C@H]([C@H]([C@@H]5O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)NC(C)=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[C@H]9[C@@H]([C@H]([C@H]([C@H](O9)CO[C@@]%10(C[C@@H]([C@H]([C@@](O%10)([C@@H]([C@@H](CO)O)O)[H])NC(C)=O)O)C(=O)O)O)O)O)O)NC(C)=O)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
Compound: Radiatin
SMILES: C[C@H]1[C@@H]2[C@H](OC1=O)[C@H](O)[C@@H](C)[C@@H]1C=CC(=O)[C@@]1(C)[C@H]2OC(=O)C(C)=C
Compound: (24E)-3alpha,7alpha-dihydroxy-5beta-cholest-24-en-26-oyl-CoA(4-)
SMILES: [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)/C(/C)=C/CC[C@]([C@@]4([C@]5(CC[C@@]6([C@]7(CC[C@H](C[C@]7(C[C@H]([C@]6([C@@]5(CC4)[H])[H])O)[H])O)C)[H])C)[H])(C)[H])=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O
Compound: (2E,5Z)-tetradecadienoyl-CoA(4-)
SMILES: S(C(=O)\C=C\C/C=C\CCCCCCCC)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: (24R,25R)-3alpha,7alpha,24-trihydroxy-5beta-cholestan-26-oyl-CoA(4-)
SMILES: [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)[C@H](C)[C@@H](CC[C@]([C@@]4([C@]5(CC[C@@]6([C@]7(CC[C@H](C[C@]7(C[C@H]([C@]6([C@@]5(CC4)[H])[H])O)[H])O)C)[H])C)[H])(C)[H])O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O
Compound: dihydroxy mycolic acid
SMILES: C(CCCCCCCCC(C)C(O)CCCCCCCCCCCCCCCCC1C(CCCCCCCCCCCCCCCCCC(O)C(C(O)=O)CCCCCCCCCCCCCCCCCCCCCC)C1)CCCCCCCCC
Compound: 3alpha,7alpha-dihydroxy-24-oxo-5beta-cholestan-26-oyl-CoA(4-)
SMILES: [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)C(C)C(CC[C@]([C@@]4([C@]5(CC[C@@]6([C@]7(CC[C@H](C[C@]7(C[C@H]([C@]6([C@@]5(CC4)[H])[H])O)[H])O)C)[H])C)[H])(C)[H])=O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O
Compound: (3S,5Z)-3-hydroxytetradec-5-enoyl-CoA(4-)
SMILES: S(C(=O)C[C@H](C/C=C\CCCCCCCC)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: dihydroxy mycolate
SMILES: C(CCCCCCCCC(C)C(O)CCCCCCCCCCCCCCCCC1C(CCCCCCCCCCCCCCCCCC(O)C(C([O-])=O)CCCCCCCCCCCCCCCCCCCCCC)C1)CCCCCCCCC
Compound: (5Z)-3-oxotetradecenoyl-CoA(4-)
SMILES: S(C(=O)CC(C/C=C\CCCCCCCC)=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: (S)-prasugrel hydrochloride
SMILES: Cl.N1(CCC2=C(C1)C=C(S2)OC(C)=O)[C@@H](C3=C(C=CC=C3)F)C(=O)C4CC4
Compound: methoxy mycolate
SMILES: C(CCCCCCCCC(C)C(OC)CCCCCCCCCCCCCCCCC1C(CCCCCCCCCCCCCCCCCC(O)C(C(=O)[O-])CCCCCCCCCCCCCCCCCCCCCC)C1)CCCCCCCCC
Compound: (3E)-tetradecenoyl-CoA(4-)
SMILES: [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC([C@H](C(NCCC(NCCSC(=O)C/C=C/CCCCCCCCCC)=O)=O)O)(C)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O
Compound: keto mycolate
SMILES: C(CCCCCCCCC(C)C(=O)CCCCCCCCCCCCCCCCC1C(CCCCCCCCCCCCCCCCCC(O)C(C([O-])=O)CCCCCCCCCCCCCCCCCCCCCC)C1)CCCCCCCCC
Compound: (2E,4E)-tetradecadienoyl-CoA(4-)
SMILES: [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC([C@H](C(NCCC(NCCSC(=O)/C=C/C=C/CCCCCCCCC)=O)=O)O)(C)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O
Compound: (2R,3R)-2,3-di(propan-2-yl)oxirane
SMILES: [C@H]1([C@H](O1)C(C)C)C(C)C
Compound: (R)-prasugrel hydrochloride
SMILES: Cl.N1(CCC2=C(C1)C=C(S2)OC(C)=O)[C@H](C3=C(C=CC=C3)F)C(=O)C4CC4
Compound: (-)-dihydroedulan II
SMILES: [C@@]12(C(CC=C[C@@]2(O[C@H](CC1)C)C)(C)C)[H]
Compound: (2E,7Z)-hexadecadienoyl-CoA(4-)
SMILES: [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC([C@H](C(NCCC(NCCSC(=O)/C=C/CCC/C=C\CCCCCCCC)=O)=O)O)(C)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O
Compound: (3S,7Z)-3-hydroxyhexadecenoyl-CoA(4-)
SMILES: [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC([C@H](C(NCCC(NCCSC(=O)C[C@H](CCC/C=C\CCCCCCCC)O)=O)=O)O)(C)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O
Compound: (7Z)-3-oxohexadecenoyl-CoA(4-)
SMILES: [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC([C@H](C(NCCC(NCCSC(=O)CC(CCC/C=C\CCCCCCCC)=O)=O)=O)O)(C)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O
Compound: raloxifene
SMILES: S1C(=C(C2=C1C=C(O)C=C2)C(=O)C3=CC=C(OCCN4CCCCC4)C=C3)C5=CC=C(O)C=C5
Compound: 6-oxo-1,6-dihydrodibenzo[cd,g]indazole-3-sulfonic acid
SMILES: C1=2C3=C(C4=CC=CC=C4C1=O)NN=C3C(=CC2)S(=O)(O)=O
Compound: (2E)-hexenoic acid
SMILES: C(/C=C/CCC)(O)=O
Compound: (2E)-hexenoate
SMILES: C(/C=C/CCC)([O-])=O
Compound: 5-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-yl acetate
SMILES: N1(CCC2=C(C1)C=C(S2)OC(C)=O)C(C3=C(C=CC=C3)F)C(=O)C4CC4
Compound: (S)-prasugrel
SMILES: N1(CCC2=C(C1)C=C(S2)OC(C)=O)[C@@H](C3=C(C=CC=C3)F)C(=O)C4CC4
Compound: (R)-prasugrel
SMILES: N1(CCC2=C(C1)C=C(S2)OC(C)=O)[C@H](C3=C(C=CC=C3)F)C(=O)C4CC4
Compound: (S)-prasugrel(1+)
SMILES: [NH+]1(CCC2=C(C1)C=C(S2)OC(C)=O)[C@@H](C3=C(C=CC=C3)F)C(=O)C4CC4
Compound: (R)-prasugrel(1+)
SMILES: [NH+]1(CCC2=C(C1)C=C(S2)OC(C)=O)[C@H](C3=C(C=CC=C3)F)C(=O)C4CC4
Compound: isolithocholate
SMILES: C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(CC[C@@]2(C[C@H](C1)O)[H])[H])(CC[C@@]4([C@@H](CCC([O-])=O)C)[H])[H])C)[H])C
Compound: Ramentaceone
SMILES: Cc1cc(O)c2C(=O)C=CC(=O)c2c1
Compound: 3beta,7alpha-dihydroxy-5beta-cholan-24-oate
SMILES: C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3([C@@H](C[C@@]2(C[C@H](C1)O)[H])O)[H])(CC[C@@]4([C@@H](CCC([O-])=O)C)[H])[H])C)[H])C
Compound: 7alpha-hydroxy-3-oxo-5beta-cholan-24-oate
SMILES: C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3([C@@H](C[C@@]2(CC(C1)=O)[H])O)[H])(CC[C@@]4([C@@H](CCC([O-])=O)C)[H])[H])C)[H])C
Compound: 4-hydroxy-3-(3-oxo-1-phenylbutyl)-1-benzopyran-2-one
SMILES: C1=CC=CC2=C1C(=C(C(O2)=O)C(CC(C)=O)C3=CC=CC=C3)O
Compound: 3beta,12alpha-dihydroxy-5beta-cholan-24-oate
SMILES: C1[C@@]2([C@]3(C[C@@H]([C@]4([C@]([C@@]3(CC[C@@]2(C[C@H](C1)O)[H])[H])(CC[C@@]4([C@@H](CCC([O-])=O)C)[H])[H])C)O)[H])C
Compound: 12alpha-hydroxy-3-oxo-5beta-cholan-24-oate
SMILES: C1[C@@]2([C@]3(C[C@@H]([C@]4([C@]([C@@]3(CC[C@@]2(CC(C1)=O)[H])[H])(CC[C@@]4([C@@H](CCC([O-])=O)C)[H])[H])C)O)[H])C
Compound: 3beta,7alpha,12alpha-trihydroxy-5beta-cholan-24-oate
SMILES: C1[C@@]2([C@]3(C[C@@H]([C@]4([C@]([C@@]3([C@@H](C[C@@]2(C[C@H](C1)O)[H])O)[H])(CC[C@@]4([C@@H](CCC([O-])=O)C)[H])[H])C)O)[H])C
Compound: 7alpha,12alpha-dihydroxy-3-oxo-5beta-cholan-24-oate
SMILES: C1[C@@]2([C@]3(C[C@@H]([C@]4([C@]([C@@]3([C@@H](C[C@@]2(CC(C1)=O)[H])O)[H])(CC[C@@]4([C@@H](CCC([O-])=O)C)[H])[H])C)O)[H])C
Compound: (R)-warfarin
SMILES: C1=CC=CC2=C1C(=C(C(O2)=O)[C@H](CC(C)=O)C3=CC=CC=C3)O
Compound: (S)-warfarin
SMILES: C1=CC=CC2=C1C(=C(C(O2)=O)[C@@H](CC(C)=O)C3=CC=CC=C3)O
Compound: (R)-warfarin sodium
SMILES: [Na+].C1=CC=CC2=C1C(=C(C(O2)=O)[C@H](CC(C)=O)C3=CC=CC=C3)[O-]
Compound: ramipril
SMILES: CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1[C@H]2CCC[C@H]2C[C@H]1C(O)=O
Compound: (S)-warfarin sodium
SMILES: [Na+].C1=CC=CC2=C1C(=C(C(O2)=O)[C@@H](CC(C)=O)C3=CC=CC=C3)[O-]
Compound: (R)-warfarin potassium
SMILES: [K+].C1=CC=CC2=C1C(=C(C(O2)=O)[C@H](CC(C)=O)C3=CC=CC=C3)[O-]
Compound: (S)-warfarin potassium
SMILES: [K+].C1=CC=CC2=C1C(=C(C(O2)=O)[C@@H](CC(C)=O)C3=CC=CC=C3)[O-]
Compound: (R)-warfarin(1-)
SMILES: C1=CC=CC2=C1C(=C(C(O2)=O)[C@H](CC(C)=O)C3=CC=CC=C3)[O-]
Compound: (S)-warfarin(1-)
SMILES: C1=CC=CC2=C1C(=C(C(O2)=O)[C@@H](CC(C)=O)C3=CC=CC=C3)[O-]
Compound: alpha-Neup5Ac-(2->6)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)-[alpha-Neup5Ac-(2->6)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)]-alpha-D-Manp-(1->6)-[beta-D-GlcpNAc-(1->4)]-[alpha-Neup5Ac-(2->6)-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)-beta-D-GlcpNAc
SMILES: O([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)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO[C@@]4(C[C@@H]([C@H]([C@@](O4)([C@@H]([C@@H](CO)O)O)[H])NC(C)=O)O)C(=O)O)O)O)O)O)NC(C)=O)O)O)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[C@@]7(C[C@@H]([C@H]([C@@](O7)([C@@H]([C@@H](CO)O)O)[H])NC(C)=O)O)C(=O)O)O)O)O)O)NC(C)=O)C[C@H]8O[C@H]([C@H]([C@H]([C@@H]8O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)NC(C)=O)O[C@@H]%10[C@H]([C@H]([C@@H]([C@H](O%10)CO)O)O)O[C@H]%11[C@@H]([C@H]([C@@H]([C@H](O%11)CO)O[C@H]%12[C@@H]([C@H]([C@H]([C@H](O%12)CO[C@@]%13(C[C@@H]([C@H]([C@@](O%13)([C@@H]([C@@H](CO)O)O)[H])NC(C)=O)O)C(=O)O)O)O)O)O)NC(C)=O)O)O[C@H]%14[C@@H]([C@H]([C@@H](O[C@@H]%14CO)O[C@H]%15[C@@H]([C@H]([C@@H](O[C@@H]%15CO)O)NC(C)=O)O)NC(C)=O)O
Compound: prenyl-FMN(2-)
SMILES: C=12N=C(NC(C1[N+]=3C=4C(N2C[C@@H]([C@@H]([C@@H](COP([O-])([O-])=O)O)O)O)=CC(=C(C4C(C)(CC3)C)C)C)=O)[O-]
Compound: 7alpha-hydroxy-3-oxochol-4-en-24-oate
SMILES: C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3([C@@H](CC2=CC(C1)=O)O)[H])(CC[C@@]4([C@@H](CCC(=O)[O-])C)[H])[H])C)[H])C
Compound: 3-oxochola-4,6-dien-24-oate
SMILES: C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(C=CC2=CC(C1)=O)[H])(CC[C@@]4([C@@H](CCC(=O)[O-])C)[H])[H])C)[H])C
Compound: prenyl-FMN
SMILES: C=12N=C(NC(C1[N+]=3C=4C(N2C[C@@H]([C@@H]([C@@H](COP(O)(O)=O)O)O)O)=CC(=C(C4C(C)(CC3)C)C)C)=O)[O-]
Compound: Randainol
SMILES: C1=CC(CC=C)=CC(C2=C(C=CC(=C2)/C=C/CO)O)=C1O
Compound: alpha-L-Fucp-(1->2)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)-{alpha-L-Fucp-(1->2)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)}-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-[alpha-L-Fucp-(1->6)]-beta-D-GlcpNAc
SMILES: C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](O)[C@H](NC(C)=O)[C@@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)[C@H](O[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)[C@H](O[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)[C@@H]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: benzo[a]pyrene-7,8-dione
SMILES: C12=C3C4=CC=C1C=CC=C2C=CC3=C5C(=C4)C(C(C=C5)=O)=O
Compound: D-gulonic acid
SMILES: O[C@H]([C@@H](O)[C@@H](O)C(O)=O)[C@H](O)CO
Compound: 2,4-dimethyl-3-pentanone
SMILES: C(C(C)C)(C(C)C)=O
Compound: pentan-3-one
SMILES: C(CC)(CC)=O
Compound: N-carboxyglycine
SMILES: OC(=O)CNC(O)=O
Compound: methyl nonadecanoate
SMILES: C(CCCCCCCCCC)CCCCCCCC(OC)=O
Compound: alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->6)-[alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->2)]-alpha-D-Manp-(1->6)-[alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc
SMILES: O([C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@@]4(C[C@@H]([C@H]([C@@](O4)([C@@H]([C@@H](CO)O)O)[H])NC(C)=O)O)C(=O)O)O)NC(C)=O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O[C@@]7(C[C@@H]([C@H]([C@@](O7)([C@@H]([C@@H](CO)O)O)[H])NC(C)=O)O)C(=O)O)O)NC(C)=O)C[C@H]8O[C@H]([C@H]([C@H]([C@@H]8O)O[C@@H]9[C@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O[C@H]%10[C@@H]([C@H]([C@@H]([C@H](O%10)CO)O)O[C@H]%11[C@@H]([C@H]([C@H]([C@H](O%11)CO)O)O[C@@]%12(C[C@@H]([C@H]([C@@](O%12)([C@@H]([C@@H](CO)O)O)[H])NC(C)=O)O)C(=O)O)O)NC(C)=O)O)O[C@H]%13[C@@H]([C@H]([C@@H](O[C@@H]%13CO)O[C@H]%14[C@@H]([C@H]([C@@H](O[C@@H]%14CO)O)NC(C)=O)O)NC(C)=O)O
Compound: ranitidine
SMILES: CN\C(NCCSCc1ccc(CN(C)C)o1)=C/[N+]([O-])=O
Compound: beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-[beta-D-GlcpNAc-(1->4)]-[beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->2)-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]([C@H](O1)CO)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)NC(C)=O)C[C@H]4O[C@H]([C@H]([C@H]([C@@H]4O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)NC(C)=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[C@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO)O)O)O)NC(C)=O)O)O[C@H]9[C@@H]([C@H]([C@@H](O[C@@H]9CO)O[C@H]%10[C@@H]([C@H]([C@@H](O[C@@H]%10CO)O)NC(C)=O)O)NC(C)=O)O
Compound: alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp
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)CO)O[C@@H]3O[C@@H]([C@@H]([C@@H]([C@H]3O)O[C@]4(O[C@]([C@@H]([C@H](C4)O)NC(C)=O)([C@@H]([C@@H](CO)O)O)[H])C(O)=O)O)CO)O)NC(C)=O)O