MonarchInit/C3PO huggingface dataset:
Compound: 5,6,7,8-tetrahydrofolate(2-)
SMILES: Nc1nc2NCC(CNc3ccc(cc3)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O)Nc2c(=O)[nH]1
Compound: Fe-coproporphyrin III(4-)
SMILES: CC1=C(CCC([O-])=O)C2=[N+]3C1=Cc1c(C)c(CCC([O-])=O)c4C=C5C(C)=C(CCC([O-])=O)C6=[N+]5[Fe--]3(n14)n1c(=C6)c(C)c(CCC([O-])=O)c1=C2
Compound: beta-D-GalpNAc-(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: 2-methylnicotinamide
SMILES: Cc1ncccc1C(N)=O
Compound: 1-methyluric acid
SMILES: Cn1c(=O)[nH]c2[nH]c(=O)[nH]c2c1=O
Compound: 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]4NC(C)=O)[C@H]3O)[C@H](O)[C@H]2O)[C@@H]1O
Compound: 1-methyl-7H-xanthine
SMILES: Cn1c(=O)[nH]c2nc[nH]c2c1=O
Compound: beta-D-GalpNAc-(1->3)-alpha-D-Galp-(1->4)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-alpha-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](CO)O[C@H](O[C@@H]2[C@H](O)[C@@H](O)[C@@H](O[C@@H]2CO)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](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O)O[C@@H]3CO)[C@@H]2O)[C@@H]1O
Compound: beta-D-GalpNAc-(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]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O
Compound: 1,3-dimethyluric acid
SMILES: Cn1c2[nH]c(=O)[nH]c2c(=O)n(C)c1=O
Compound: beta-D-GalpNAc-(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]2NC(C)=O)[C@@H]1O
Compound: 1,7-dimethyluric acid
SMILES: Cn1c2c([nH]c1=O)[nH]c(=O)n(C)c2=O
Compound: Methscopolamine bromide
SMILES: [Br-].C12C([C@@]3(C[C@H](C[C@@]1([N+]3(C)C)[H])OC(=O)[C@@H](C4=CC=CC=C4)CO)[H])O2
Compound: beta-D-GalpNAc-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-[beta-D-GalpNAc-(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: O[C@@H]1[C@H]([C@@H](O[C@@H]([C@@H]1O)CO)O[C@H]2[C@@H]([C@H]([C@@H](O[C@@H]2CO)O[C@@H]3[C@H](O[C@@H]([C@H]([C@@H]3O)O)CO)O[C@@H]4[C@@H]([C@@H](O[C@@H]([C@H]4O)CO[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)NC(=O)C)O)NC(C)=O)O[C@H]8[C@@H]([C@H]([C@@H](O[C@@H]8CO)O[C@H]9[C@@H]([C@H](C(O[C@@H]9CO)O)NC(C)=O)O)NC(C)=O)O)O)NC(C)=O)O)NC(=O)C
Compound: alpha-hydroxyhippuric acid
SMILES: OC(NC(=O)c1ccccc1)C(O)=O
Compound: 2-ethyloctanedioic acid
SMILES: CCC(CCCCCC(O)=O)C(O)=O
Compound: 2-hydroxy-2-methylbutyric acid
SMILES: CCC(C)(O)C(O)=O
Compound: o-methylhippuric acid
SMILES: Cc1ccccc1C(=O)NCC(O)=O
Compound: 2-pyridylacetylglycine
SMILES: OC(=O)CNC(=O)Cc1ccccn1
Compound: alpha-D-Glcp-(1->4)-beta-D-Glcp-(1->4)-[alpha-D-Abep-(1->3)]-alpha-D-Manp-(1->2)-alpha-D-Manp
SMILES: C[C@H]1O[C@H](O[C@@H]2[C@H](O)[C@H](O[C@H](CO)[C@H]2O[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]2O)O[C@@H]2[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)C[C@H]1O
Compound: 2,2-dimethylglutaric acid
SMILES: CC(C)(CCC(O)=O)C(O)=O
Compound: Methsuximide
SMILES: CC1(C(=O)N(C(C1)=O)C)C2=CC=CC=C2
Compound: alpha-D-Abep-(1->3)-alpha-D-Manp2Me-(1->3)-alpha-D-Glcp-(1->4)-beta-D-Glcp
SMILES: CO[C@@H]1[C@H](O[C@H](CO)[C@@H](O)[C@@H]1O[C@H]1O[C@H](C)[C@H](O)C[C@H]1O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](O[C@@H]2[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O
Compound: aldehydo-D-talose
SMILES: OC[C@@H](O)[C@H](O)[C@H](O)[C@H](O)C=O
Compound: D-talopyranose
SMILES: OC[C@H]1OC(O)[C@@H](O)[C@@H](O)[C@H]1O
Compound: alpha-D-Talp-(1->2)-[alpha-D-Abep-(1->3)]-alpha-D-Manp
SMILES: C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](CO)O[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[C@H]1O
Compound: 4-(3-methylbut-2-enyl)-L-abrine
SMILES: CN[C@@H](Cc1c[nH]c2cccc(CC=C(C)C)c12)C(O)=O
Compound: 2,6-dihydroxybenzoic acid
SMILES: OC(=O)c1c(O)cccc1O
Compound: alpha-D-Gal-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->3)-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->3)-{alpha-D-Gal-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->3)-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->6)}-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-beta-D-GlcNAc
SMILES: C[C@@H]1O[C@@H](O[C@H]2[C@@H](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)O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]3OC[C@H]3O[C@@H](O[C@H]4[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]4CO)O[C@H]4[C@H](O)[C@@H](NC(C)=O)[C@H](O)O[C@@H]4CO)[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]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O
Compound: 2'-O-methylinosine
SMILES: CO[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c1nc[nH]c2=O
Compound: alpha-D-Gal-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->3)-{alpha-D-Gal-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->6)}-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-beta-D-GlcNAc
SMILES: C[C@@H]1O[C@@H](O[C@H]2[C@@H](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)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]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H]4O[C@@H]4O[C@@H](C)[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: Methyclothiazide
SMILES: CN1C(CCl)Nc2cc(Cl)c(cc2S1(=O)=O)S(N)(=O)=O
Compound: alpha-D-Gal-(1->3)-beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->3)-{alpha-D-Gal-(1->3)-beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->6)}-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-beta-D-GlcNAc
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]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[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]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[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: (Z)-2,3-dehydroadipoyl-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)\C=C/CCC(O)=O
Compound: alpha-D-Galp-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc
SMILES: C[C@@H]1O[C@@H](O[C@H]2[C@@H](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)O[C@@H]2[C@@H](CO)O[C@@H](O)[C@H](NC(C)=O)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O
Compound: alpha-D-Galp-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->4)-beta-D-Glcp
SMILES: C[C@@H]1O[C@@H](O[C@H]2[C@@H](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)O[C@@H]2[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O
Compound: alpha-D-Galp-(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]3O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@@H]1O
Compound: alpha-D-Gal-(1->3)-beta-D-Gal-(1->3)-beta-D-GlcNAc
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](O)[C@H]2O)[C@H]1O
Compound: alpha-D-Galp-(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](O)[C@H]3O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O
Compound: everolimus
SMILES: [H][C@]1(CC[C@@H](OCCO)[C@@H](C1)OC)C[C@@H](C)[C@]1([H])CC(=O)[C@H](C)\C=C(C)\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(C)\[C@H](C[C@]2([H])CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@@]2([H])C(=O)O1)OC
Compound: alpha-D-Gal-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Gal-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-beta-D-GlcNAc
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]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[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](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->4)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc
SMILES: C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@@H](CO)O[C@H]2O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](O)O[C@@H]2CO)[C@@H](O)[C@H](O)[C@@H]1O
Compound: UDP-N-acetyl-3-O-(1-carboxylatovinyl)-alpha-D-glucosamine(3-)
SMILES: CC(=O)N[C@H]1[C@H](O[C@H](CO)[C@@H](O)[C@@H]1OC(=C)C([O-])=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O
Compound: alpha-D-Galp-(1->4)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-DGlcp
SMILES: CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[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](O)[C@H](O)O[C@@H]2CO)[C@@H]1O
Compound: alpha-D-Galp-(1->4)-beta-D-Galp-(1->4)-beta-D-Glcp
SMILES: OC[C@H]1O[C@H](O[C@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O
Compound: 3-indole carboxylic acid glucuronide
SMILES: C1=CC=C2C(=C1)C(=CN2)C(O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(O)=O)O)O)O)=O
Compound: dTDP-4-amino-4,6-dideoxy-alpha-D-galactose(1-)
SMILES: C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@@H](O)[C@H]1[NH3+]
Compound: dTDP-4-acetamido-4,6-dideoxy-alpha-D-galactose(2-)
SMILES: C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@@H](O)[C@H]1NC(C)=O
Compound: 3-methoxysalicylic acid
SMILES: COc1cccc(C(O)=O)c1O
Compound: 3-methylcrotonyl glycine
SMILES: CC(C)=CC(=O)NCC(O)=O
Compound: m-methylhippuric acid
SMILES: Cc1cccc(c1)C(=O)NCC(O)=O
Compound: dTDP-4-amino-4,6-dideoxy-alpha-D-glucose(1-)
SMILES: C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@@H](O)[C@@H]1[NH3+]
Compound: 3,3-dimethylglutaric acid
SMILES: CC(C)(CC(O)=O)CC(O)=O
Compound: 3-methyladipic acid
SMILES: CC(CCC(O)=O)CC(O)=O
Compound: pyrocatechol sulfate
SMILES: C=1C=CC=C(C1OS(O)(=O)=O)O
Compound: (S)-3-ammonio-3-phenylpropanoate
SMILES: [NH3+][C@@H](CC([O-])=O)c1ccccc1
Compound: UDP-N-acetyl-3-O-(1-carboxyvinyl)-alpha-D-glucosamine
SMILES: CC(=O)N[C@H]1[C@H](O[C@H](CO)[C@@H](O)[C@@H]1OC(=C)C(O)=O)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O
Compound: diethyl maleate
SMILES: CCOC(=O)\C=C/C(=O)OCC
Compound: methyl 2-diazoacetamidohexonate
SMILES: CCCC[C@H](NC(=O)C[N+]#N)C(=O)OC
Compound: 3,4-dihydroxy-4-methylhexadecanoic acid
SMILES: CCCCCCCCCCCCC(C)(O)C(O)CC(O)=O
Compound: dTDP-4-amino-4,6-dideoxy-alpha-D-galactose
SMILES: C[C@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@@H](O)[C@H]1N
Compound: 17beta(H),21beta(H)-bishomohopanol
SMILES: [H][C@@]1(CC[C@@]2(C)[C@@]1([H])CC[C@]1(C)[C@]2([H])CC[C@]2([H])[C@@]3(C)CCCC(C)(C)[C@]3([H])CC[C@@]12C)C(C)CCCO
Compound: dTDP-4-acetamido-4,6-dideoxy-alpha-D-galactose
SMILES: C[C@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@@H](O)[C@H]1NC(C)=O
Compound: 17alpha(H),21beta(H)-bishomohopanol
SMILES: [H][C@@]1(CC[C@@]2(C)[C@]1([H])CC[C@]1(C)[C@]2([H])CC[C@]2([H])[C@@]3(C)CCCC(C)(C)[C@]3([H])CC[C@@]12C)C(C)CCCO
Compound: Methyl 5-hydroxy-2-benzimidazole carbamate
SMILES: COC(=O)Nc1nc2cc(O)ccc2[nH]1
Compound: dTDP-4-amino-4,6-dideoxy-alpha-D-glucose
SMILES: C[C@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@@H](O)[C@@H]1N
Compound: 1-palmitoyl-2-cis-vaccenoyl-3-alpha-D-glucosyl-sn-glycerol
SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCCCC\C=C/CCCCCC
Compound: (S)-3-amino-3-phenylpropanoic acid
SMILES: N[C@@H](CC(O)=O)c1ccccc1
Compound: 1-palmitoyl-2-cis-vaccenoyl-3-alpha-D-galactosyl-sn-glycerol
SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCCCC\C=C/CCCCCC
Compound: 3-ammonio-3-phenylpropanoate
SMILES: [NH3+]C(CC([O-])=O)c1ccccc1
Compound: 3-amino-3-phenylpropanoic acid
SMILES: NC(CC(O)=O)c1ccccc1
Compound: 2-palmitoyl-1-cis-vaccenoyl-3-alpha-D-galactosyl-sn-glycerol
SMILES: CCCCCCCCCCCCCCCC(=O)O[C@@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)COC(=O)CCCCCCCCC\C=C/CCCCCC
Compound: [beta-D-Galf-(1->5)-beta-D-Galf-(1->6)]14-beta-D-Galf-(1->5)-beta-D-Galf-(1->4)-alpha-L-Rhap-(1->3)-alpha-D-GlcpNAc-1-diphospho-trans,octacis-decaprenol
SMILES: [H][C@]1(O[C@@H](O[C@H](CO)[C@]2([H])O[C@@H](OC[C@@H](O)[C@]3([H])O[C@@H](O[C@H](CO)[C@]4([H])O[C@@H](OC[C@@H](O)[C@]5([H])O[C@@H](O[C@H](CO)[C@]6([H])O[C@@H](OC[C@@H](O)[C@]7([H])O[C@@H](O[C@H](CO)[C@]8([H])O[C@@H](OC[C@@H](O)[C@]9([H])O[C@@H](O[C@H](CO)[C@]%10([H])O[C@@H](OC[C@@H](O)[C@]%11([H])O[C@@H](O[C@H](CO)[C@]%12([H])O[C@@H](OC[C@@H](O)[C@]%13([H])O[C@@H](O[C@H](CO)[C@]%14([H])O[C@@H](OC[C@@H](O)[C@]%15([H])O[C@@H](O[C@H](CO)[C@]%16([H])O[C@@H](OC[C@@H](O)[C@]%17([H])O[C@@H](O[C@H](CO)[C@]%18([H])O[C@@H](OC[C@@H](O)[C@]%19([H])O[C@@H](O[C@H](CO)[C@]%20([H])O[C@@H](OC[C@@H](O)[C@]%21([H])O[C@@H](O[C@H](CO)[C@]%22([H])O[C@@H](OC[C@@H](O)[C@]%23([H])O[C@@H](O[C@H](CO)[C@]%24([H])O[C@@H](OC[C@@H](O)[C@]%25([H])O[C@@H](O[C@H](CO)[C@]%26([H])O[C@@H](OC[C@@H](O)[C@]%27([H])O[C@@H](O[C@H](CO)[C@]%28([H])O[C@@H](OC[C@@H](O)[C@]%29([H])O[C@@H](O[C@H](CO)[C@]%30([H])O[C@@H](O[C@H]%31[C@H](C)O[C@@H](O[C@H]%32[C@H](O)[C@@H](CO)O[C@H](OP(O)(=O)OP(O)(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CCC=C(C)C)[C@@H]%32NC(C)=O)[C@H](O)[C@@H]%31O)[C@H](O)[C@H]%30O)[C@H](O)[C@H]%29O)[C@H](O)[C@H]%28O)[C@H](O)[C@H]%27O)[C@H](O)[C@H]%26O)[C@H](O)[C@H]%25O)[C@H](O)[C@H]%24O)[C@H](O)[C@H]%23O)[C@H](O)[C@H]%22O)[C@H](O)[C@H]%21O)[C@H](O)[C@H]%20O)[C@H](O)[C@H]%19O)[C@H](O)[C@H]%18O)[C@H](O)[C@H]%17O)[C@H](O)[C@H]%16O)[C@H](O)[C@H]%15O)[C@H](O)[C@H]%14O)[C@H](O)[C@H]%13O)[C@H](O)[C@H]%12O)[C@H](O)[C@H]%11O)[C@H](O)[C@H]%10O)[C@H](O)[C@H]9O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CO
Compound: 3,7-dimethyluric acid
SMILES: Cn1c2[nH]c(=O)n(C)c2c(=O)[nH]c1=O
Compound: 2-palmitoyl-1-cis-vaccenoyl-3-alpha-D-glucosyl-sn-glycerol
SMILES: CCCCCCCCCCCCCCCC(=O)O[C@@H](CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)COC(=O)CCCCCCCCC\C=C/CCCCCC
Compound: bosutinib hydrate
SMILES: O.COc1cc(Nc2c(cnc3cc(OCCCN4CCN(C)CC4)c(OC)cc23)C#N)c(Cl)cc1Cl
Compound: enzalutamide
SMILES: CNC(=O)c1ccc(cc1F)N1C(=S)N(C(=O)C1(C)C)c1ccc(C#N)c(c1)C(F)(F)F
Compound: 1,2-di-cis-vaccenoyl-3-alpha-D-glucosyl-sn-glycerol
SMILES: CCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCCCC\C=C/CCCCCC
Compound: 1-oleoyl-2-palmitoyl-3-alpha-D-glucosyl-sn-glycerol
SMILES: CCCCCCCCCCCCCCCC(=O)O[C@@H](CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)COC(=O)CCCCCCC\C=C/CCCCCCCC
Compound: N-desmethylenzalutamide
SMILES: CC1(C)N(C(=S)N(C1=O)c1ccc(C#N)c(c1)C(F)(F)F)c1ccc(C(N)=O)c(F)c1
Compound: 2-oleoyl-1-palmitoyl-3-alpha-D-glucosyl-sn-glycerol
SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCC\C=C/CCCCCCCC
Compound: teriflunomide
SMILES: C\C(O)=C(/C#N)C(=O)Nc1ccc(cc1)C(F)(F)F
Compound: beta-D-Galp-(1->2)-beta-D-Galp
SMILES: OC[C@H]1O[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O
Compound: beta-D-Gal-(1->3)-[alpha-L-Fuc-(1->4)]-beta-D-GlcNAc-(1->2)-alpha-DMan-(1->3)-{beta-D-Gal-(1->3)-[alpha-L-Fuc-(1->4)]-beta-D-GlcNAc-(1->2)-alpha-DMan-(1->6)}-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-[alpha-L-Fuc-(1->6)]-beta-D-GlcNAc
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](C)[C@@H](O)[C@@H](O)[C@@H]5O)[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]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)[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](O)[C@H](O)[C@@H]1O
Compound: linaclotide
SMILES: [H][C@]1(CSSC[C@]2([H])NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H]3CSSC[C@H](NC(=O)[C@H](C)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CSSC[C@H](N)C(=O)N3)NC2=O)C(=O)N[C@@]([H])([C@@H](C)O)C(=O)NCC(=O)N1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=O
Compound: p-methylhippuric acid
SMILES: Cc1ccc(cc1)C(=O)NCC(O)=O
Compound: deferiprone
SMILES: Cc1c(O)c(=O)ccn1C
Compound: 5-sulfosalicylic acid
SMILES: OC(=O)c1cc(ccc1O)S(O)(=O)=O
Compound: icatibant
SMILES: N1(C([C@@H](NC([C@@H](CCCNC(=N)N)N)=O)CCCNC(N)=N)=O)[C@@H](CCC1)C(N2C[C@@H](C[C@H]2C(NCC(N[C@H](C(N[C@H](C(N3CC=4C(C[C@@H]3C(N5[C@@H](C[C@]6([C@@]5(CCCC6)[H])[H])C(N[C@H](C(O)=O)CCCNC(N)=N)=O)=O)=CC=CC4)=O)CO)=O)CC7=CC=CS7)=O)=O)O)=O
Compound: ticagrelor
SMILES: CCCSc1nc(N[C@@H]2C[C@H]2c2ccc(F)c(F)c2)c2nnn([C@@H]3C[C@H](OCCO)[C@@H](O)[C@H]3O)c2n1
Compound: beta-D-Gal-(1->3)-[alpha-L-Fuc-(1->4)]-beta-D-GlcNAc-(1->2)-alpha-DMan-(1->3)-{beta-D-Gal-(1->3)-[alpha-L-Fuc-(1->4)]-beta-D-GlcNAc-(1->2)-alpha-DMan-(1->6)}-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-beta-D-GlcNAc
SMILES: C[C@@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]3OC[C@H]3O[C@@H](O[C@H]4[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]4CO)O[C@H]4[C@H](O)[C@@H](NC(C)=O)[C@H](O)O[C@@H]4CO)[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](C)[C@@H](O)[C@@H](O)[C@@H]5O)[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](NC(C)=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: methyl caffeate
SMILES: COC(=O)\C=C\c1ccc(O)c(O)c1
Compound: UDP-N-acetyl-6-(alpha-D-galactose-1-phosphonato)-alpha-D-glucosamine(3-)
SMILES: CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](COP([O-])(=O)O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)O[C@@H]1OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O
Compound: N-acetyltyrosine
SMILES: CC(=O)NC(Cc1ccc(O)cc1)C(O)=O
Compound: PIM2
SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)O[C@H]1[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)OC(=O)CCCCCCCCC(C)CCCCCCCC
Compound: tuberculostearic acid
SMILES: CCCCCCCCC(C)CCCCCCCCC(O)=O
Compound: 3-methylglutaric acid
SMILES: CC(CC(O)=O)CC(O)=O
Compound: 2-methylglutaric acid
SMILES: CC(CCC(O)=O)C(O)=O
Compound: O-adipoylcarnitine
SMILES: C[N+](C)(C)CC(CC([O-])=O)OC(=O)CCCCC(O)=O
Compound: methyl cinnamate
SMILES: [H]C(=CC1=CC=CC=C1)C(=O)OC
Compound: 2-aminonicotinic acid
SMILES: Nc1ncccc1C(O)=O
Compound: indacaterol maleate
SMILES: OC(=O)\C=C/C(O)=O.CCc1cc2CC(Cc2cc1CC)NC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12
Compound: indacaterol(1+)
SMILES: CCc1cc2CC(Cc2cc1CC)[NH2+]C[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12
Compound: indacaterol
SMILES: CCc1cc2CC(Cc2cc1CC)NC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12
Compound: dTDP-6-deoxy-beta-L-talose(2-)
SMILES: C[C@@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@H](O)[C@@H]1O
Compound: 4-aminonicotinic acid
SMILES: Nc1ccncc1C(O)=O
Compound: 5-aminonicotinic acid
SMILES: Nc1cncc(c1)C(O)=O
Compound: rivaroxaban
SMILES: O1CC(N(CC1)C2=CC=C(C=C2)N3C[C@@H](OC3=O)CNC(C=4SC(=CC4)Cl)=O)=O
Compound: beta-D-Galp-(1->3)-[alpha-L-Fucp-(1->4)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->3)-[alpha-L-Fucp-(1->4)]-beta-D-GlcpNAc
SMILES: C[C@@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O)[C@H](NC(C)=O)[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](C)[C@@H](O)[C@@H](O)[C@@H]4O)[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]2O)[C@@H](O)[C@H](O)[C@@H]1O
Compound: beta-D-Galp-(1->3)-[alpha-L-Fucp-(1->4)]-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](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]4[C@@H](CO)O[C@@H](O)[C@H](NC(C)=O)[C@H]4O[C@@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@@H]3O)[C@H](NC(C)=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: 6-aminonicotinic acid
SMILES: Nc1ccc(cn1)C(O)=O
Compound: ezogabine
SMILES: CCOC(=O)Nc1ccc(NCc2ccc(F)cc2)cc1N
Compound: beta-D-Galp-(1->3)-[alpha-L-Fucp-(1->4)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc
SMILES: C[C@@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@H](O)[C@@H](NC(C)=O)[C@H](O)O[C@@H]4CO)[C@@H]3O)[C@H](NC(C)=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: beta-D-Galp-(1->3)-[beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)]-D-GalpNAc
SMILES: O([C@H]1[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]1CO)OC[C@H]2OC(O)[C@H](NC(=O)C)[C@@H](O[C@@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)CO)[C@H]2O)[C@@H]4O[C@@H]([C@H](O)[C@H](O)[C@H]4O)CO
Compound: beta-D-Galp-(1->3)-[beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)]-beta-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[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
Compound: 5-aminosalicyluric acid
SMILES: Nc1ccc(O)c(c1)C(=O)NCC(O)=O
Compound: Methyl oxalate
SMILES: COC(=O)C(=O)OC
Compound: fidaxomicin
SMILES: CC[C@H]1\C=C(C)\[C@@H](O)C\C=C\C=C(CO[C@@H]2O[C@H](C)[C@@H](OC(=O)c3c(O)c(Cl)c(O)c(Cl)c3CC)[C@H](O)[C@@H]2OC)\C(=O)OC(C\C=C(C)\C=C(C)\[C@@H]1O[C@@H]1OC(C)(C)[C@@H](OC(=O)C(C)C)[C@H](O)[C@@H]1O)[C@@H](C)O
Compound: eurysterol A sulfonic acid
SMILES: [H][C@@]1(CC[C@]2([H])[C@]1(C)CC[C@]1([H])[C@@]34CC[C@@H](C[C@]3(O)[C@H](O)C[C@@]21OC4)OS(O)(=O)=O)[C@H](C)CCCC(C)C
Compound: eurysterol A(1-)
SMILES: [H][C@@]1(CC[C@]2([H])[C@]1(C)CC[C@]1([H])[C@@]34CC[C@@H](C[C@]3(O)[C@H](O)C[C@@]21OC4)OS([O-])(=O)=O)[C@H](C)CCCC(C)C
Compound: eurysterol B(1-)
SMILES: [H][C@@]1(CC[C@]2([H])[C@]1(C)CC[C@]1([H])[C@@]34CC[C@@H](C[C@]3(O)[C@H](O)C[C@@]21OC4)OS([O-])(=O)=O)[C@H](C)\C=C\CC(C)C
Compound: eurysterol B sulfonic acid
SMILES: [H][C@@]1(CC[C@]2([H])[C@]1(C)CC[C@]1([H])[C@@]34CC[C@@H](C[C@]3(O)[C@H](O)C[C@@]21OC4)OS(O)(=O)=O)[C@H](C)\C=C\CC(C)C
Compound: telaprevir
SMILES: [H][C@@]12CCC[C@]1([H])[C@H](N(C2)C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(=O)N[C@@H](CCC)C(=O)C(=O)NC1CC1
Compound: alpha-Asp-Leu
SMILES: CC(C)C[C@H](NC(=O)[C@@H](N)CC(O)=O)C(O)=O
Compound: clathsterol(2-)
SMILES: [H][C@@]12CCC3C[C@H](OS([O-])(=O)=O)[C@H](C[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@]([H])([C@H](C)C(OC(=O)CCC)C(OC(=O)CCC)C(CC)C(C)C)[C@@H](O)[C@H](OC(C)=O)[C@@]21[H])OS([O-])(=O)=O
Compound: clathsterol disulfonic acid
SMILES: [H][C@@]12CCC3C[C@H](OS(O)(=O)=O)[C@H](C[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@]([H])([C@H](C)C(OC(=O)CCC)C(OC(=O)CCC)C(CC)C(C)C)[C@@H](O)[C@H](OC(C)=O)[C@@]21[H])OS(O)(=O)=O
Compound: alpha-Asp-Ile
SMILES: CC[C@H](C)[C@H](NC(=O)[C@@H](N)CC(O)=O)C(O)=O
Compound: beta-Asp-Leu
SMILES: CC(C)C[C@H](NC(=O)C[C@H](N)C(O)=O)C(O)=O
Compound: beta-Asp-Ile
SMILES: CC[C@H](C)[C@H](NC(=O)C[C@H](N)C(O)=O)C(O)=O
Compound: rilpivirine hydrochloride
SMILES: Cl.Cc1cc(\C=C\C#N)cc(C)c1Nc1ccnc(Nc2ccc(cc2)C#N)n1
Compound: betamethasone phosphate
SMILES: [H][C@@]12C[C@H](C)[C@](O)(C(=O)COP(O)(O)=O)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
Compound: betamethasone phosphate(2-)
SMILES: [H][C@@]12C[C@H](C)[C@](O)(C(=O)COP([O-])([O-])=O)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
Compound: rilpivirine(1+)
SMILES: [H+].Cc1cc(\C=C\C#N)cc(C)c1Nc1ccnc(Nc2ccc(cc2)C#N)n1
Compound: rilpivirine
SMILES: Cc1cc(\C=C\C#N)cc(C)c1Nc1ccnc(Nc2ccc(cc2)C#N)n1
Compound: beta-D-Galp-(1->3)-{alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcNAc-(1->6)}-D-GalNAc
SMILES: [H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]2[C@@H](CO)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](O)[C@H]4O)[C@H]3O)[C@H](NC(C)=O)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO
Compound: eritoran
SMILES: CCCCCCCCCCCC(=O)CC(=O)N[C@H]1[C@H](O[C@H](CO[C@@H]2O[C@H](COC)[C@@H](OP(O)(O)=O)[C@H](OCC[C@@H](CCCCCCC)OC)[C@H]2NC(=O)CCCCCCCCC\C=C/CCCCCC)[C@@H](O)[C@@H]1OCCCCCCCCCC)OP(O)(O)=O
Compound: linagliptin
SMILES: CC#CCn1c(nc2n(C)c(=O)n(Cc3nc(C)c4ccccc4n3)c(=O)c12)N1CCC[C@@H](N)C1
Compound: eritoran(4-)
SMILES: CCCCCCCCCCCC(=O)CC(=O)N[C@H]1[C@H](O[C@H](CO[C@@H]2O[C@H](COC)[C@@H](OP([O-])([O-])=O)[C@H](OCC[C@@H](CCCCCCC)OC)[C@H]2NC(=O)CCCCCCCCC\C=C/CCCCCC)[C@@H](O)[C@@H]1OCCCCCCCCCC)OP([O-])([O-])=O
Compound: aurothiomalate(2-)
SMILES: [O-]C(=O)CC(S[Au])C([O-])=O
Compound: N-cinnamoylglycine
SMILES: OC(=O)CNC(=O)\C=C\c1ccccc1
Compound: eosin b(2-)
SMILES: [O-]c1c(Br)c2Oc3c(Br)c([O-])c(cc3C3(OC(=O)c4ccccc34)c2cc1[N+]([O-])=O)[N+]([O-])=O
Compound: eosin b diphenol
SMILES: Oc1c(Br)c2Oc3c(Br)c(O)c(cc3C3(OC(=O)c4ccccc34)c2cc1[N+]([O-])=O)[N+]([O-])=O
Compound: beta-D-Galp-(1->3)-[alpha-Neup5Ac-(2->6)]-alpha-D-GlcpNAc-(1->4)-beta-D-Galp-(1->4)-beta-D-Glcp
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](O)[C@@H](O[C@@H]2CO)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@H](NC(C)=O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO
Compound: boceprevir
SMILES: [H][C@]12CN([C@H](C(=O)NC(CC3CCC3)C(=O)C(N)=O)[C@@]1([H])C2(C)C)C(=O)[C@@H](NC(=O)NC(C)(C)C)C(C)(C)C
Compound: beta-D-Galp-(1->3)-[alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)]-D-GalpNAc
SMILES: [H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[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](O)[C@H]4O)[C@H]3O)O[C@@H]2CO)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO
Compound: UDP-N-acetyl-alpha-D-mannosamine(2-)
SMILES: CC(=O)N[C@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O
Compound: cis-abienol
SMILES: [H][C@@]12CC[C@@](C)(O)[C@H](C\C=C(\C)C=C)[C@@]1(C)CCCC2(C)C
Compound: valerena-4,7(11)-diene
SMILES: [H][C@]12CCC(C)=C1[C@@H](CC[C@H]2C)C=C(C)C
Compound: valerenate
SMILES: [H][C@]12CCC(C)=C1[C@@H](CC[C@H]2C)\C=C(/C)C([O-])=O
Compound: tartrazine(3-)
SMILES: [O-]C(=O)C1=NN(C(=O)C1\N=N\c1ccc(cc1)S([O-])(=O)=O)c1ccc(cc1)S([O-])(=O)=O
Compound: tartrazine acid
SMILES: OC(=O)C1=NN(C(=O)C1\N=N\c1ccc(cc1)S(O)(=O)=O)c1ccc(cc1)S(O)(=O)=O
Compound: semustine
SMILES: CC1CCC(CC1)NC(=O)N(CCCl)N=O
Compound: tetrasulfocyanine(3-)
SMILES: CC(\C=C\C=C1\N(CCS([O-])(=O)=O)c2ccc(cc2C1(C)C)S([O-])(=O)=O)=C/C=C/C1=[N+](CCS([O-])(=O)=O)c2ccc(cc2C1(C)C)S([O-])(=O)=O
Compound: tetrasulfocyanine acid
SMILES: CC(\C=C\C=C1\N(CCS(O)(=O)=O)c2ccc(cc2C1(C)C)S(O)(=O)=O)=C/C=C/C1=[N+](CCS([O-])(=O)=O)c2ccc(cc2C1(C)C)S(O)(=O)=O
Compound: cortisol phosphate(2-)
SMILES: [H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])[C@@H](O)C[C@@]1(C)[C@@]2([H])CC[C@]1(O)C(=O)COP([O-])([O-])=O
Compound: cortisol phosphate
SMILES: [H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])[C@@H](O)C[C@@]1(C)[C@@]2([H])CC[C@]1(O)C(=O)COP(O)(O)=O
Compound: trisodium guanosine 5'-[beta,gamma-methylene]triphosphate
SMILES: [H+].[Na+].[Na+].[Na+].Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)CP([O-])([O-])=O)[C@@H](O)[C@H]1O
Compound: p-hydroxyphenylbut-3-ene-2-one
SMILES: [H]C(=C([H])c1ccc(O)cc1)C(C)=O
Compound: dexamethasone phosphate
SMILES: [H][C@@]12C[C@@H](C)[C@](O)(C(=O)COP(O)(O)=O)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
Compound: dexamethasone phosphate(2-)
SMILES: [H][C@@]12C[C@@H](C)[C@](O)(C(=O)COP([O-])([O-])=O)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
Compound: abiraterone acetate
SMILES: [H][C@@]12CC=C3C[C@H](CC[C@]3(C)[C@@]1([H])CC[C@]1(C)C(=CC[C@@]21[H])c1cccnc1)OC(C)=O
Compound: (-)-cotinine
SMILES: [H][C@]1(CCC(=O)N1C)c1cccnc1
Compound: abiraterone
SMILES: [H][C@@]12CC=C3C[C@@H](O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)C(=CC[C@@]21[H])c1cccnc1
Compound: estramustine phosphate
SMILES: [H][C@]12CC[C@]3(C)[C@H](CC[C@@]3([H])[C@]1([H])CCc1cc(OC(=O)N(CCCl)CCCl)ccc21)OP(O)(O)=O
Compound: estramustine phosphate(2-)
SMILES: [H][C@]12CC[C@]3(C)[C@H](CC[C@@]3([H])[C@]1([H])CCc1cc(OC(=O)N(CCCl)CCCl)ccc21)OP([O-])([O-])=O
Compound: 2,4-diacetamido-2,4,6-trideoxy-alpha-D-mannopyranose
SMILES: C[C@H]1O[C@H](O)[C@@H](NC(C)=O)[C@@H](O)[C@@H]1NC(C)=O
Compound: regorafenib hydrate
SMILES: C1(=C(C=C(C=C1)NC(NC2=CC=C(C=C2F)OC3=CC=NC(=C3)C(NC)=O)=O)C(F)(F)F)Cl.O
Compound: regorafenib
SMILES: C1(=C(C=C(C=C1)NC(NC2=CC=C(C=C2F)OC3=CC=NC(=C3)C(NC)=O)=O)C(F)(F)F)Cl
Compound: dimethyl ditelluride
SMILES: C[Te][Te]C
Compound: pentalenate
SMILES: [H][C@@]12CC[C@@H](C)[C@@]11CC(C)(C)[C@H](O)[C@@]1([H])C=C2C([O-])=O
Compound: 1-deoxypentalenate
SMILES: [H][C@@]12CC(C)(C)C[C@@]11[C@H](C)CC[C@@]1([H])C(=C2)C([O-])=O
Compound: alpha-D-GalNAc-(1->4)-alpha-D-GalNAc-(1->3)-alpha-D-diNAcBac-tritrans,heptacis-undecaprenyl diphosphate(2-)
SMILES: C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@H](NC(C)=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]3NC(C)=O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1NC(C)=O
Compound: N-acetyl-alpha-D-galactosaminyl-(1->3)-N,N'-diacetyl-alpha-D-bacillosaminyl-tritrans,heptacis-undecaprenyl diphosphate(2-)
SMILES: C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[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]1NC(C)=O
Compound: [alpha-D-GalNAc-(1->4)]4-alpha-D-GalNAc-(1->3)-alpha-D-diNAcBac-tritrans,heptacis-undecaprenyl diphosphate(2-)
SMILES: C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@H](NC(C)=O)[C@@H](O[C@H]2O[C@H](CO)[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]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6NC(C)=O)[C@H](O)[C@H]5NC(C)=O)[C@H](O)[C@H]4NC(C)=O)[C@H](O)[C@H]3NC(C)=O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1NC(C)=O
Compound: [alpha-D-GalNAc-(1->4)]2-[beta-D-Glc-(1->3)]-[alpha-D-GalNAc-(1->4)]2-alpha-D-GalNAc-(1->3)-alpha-D-diNAcBac-tritrans,heptacis-undecaprenyl diphosphate(2-)
SMILES: C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@H](NC(C)=O)[C@@H](O[C@H]2O[C@H](CO)[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]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6NC(C)=O)[C@H](O)[C@H]5NC(C)=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]3NC(C)=O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1NC(C)=O
Compound: Delta(6)-protoilludene
SMILES: [H][C@]12CC(C)=C3CC[C@]3(C)[C@@]1([H])CC(C)(C)C2
Compound: raspberry ketone
SMILES: CC(=O)CCc1ccc(O)cc1
Compound: zingerone
SMILES: COc1cc(CCC(C)=O)ccc1O
Compound: (+)-epi-alpha-bisabolol
SMILES: [H][C@]1(CCC(C)=CC1)[C@@](C)(O)CCC=C(C)C
Compound: FR901469(1+)
SMILES: CCCCCCCCCCCCC[C@@H]1CC(=O)N[C@H]([C@@H](C)O)C(=O)N[C@H](C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](C(C)C)C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@H]([C@@H](C)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N2CC[C@H](O)[C@H]2C(=O)N[C@@H]([C@H](O)CC(N)=O)C(=O)NCC(=O)N[C@H]([C@@H](C)O)C(=O)N[C@@H](CCC[NH3+])C(=O)O1
Compound: FR901469
SMILES: CCCCCCCCCCCCC[C@@H]1CC(=O)N[C@H]([C@@H](C)O)C(=O)N[C@H](C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](C(C)C)C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@H]([C@@H](C)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N2CC[C@H](O)[C@H]2C(=O)N[C@@H]([C@H](O)CC(N)=O)C(=O)NCC(=O)N[C@H]([C@@H](C)O)C(=O)N[C@@H](CCCN)C(=O)O1
Compound: S-ethylhomocysteine
SMILES: CCSCCC(N)C(O)=O
Compound: D-ethionine
SMILES: CCSCC[C@@H](N)C(O)=O
Compound: pentalenic acid
SMILES: [H][C@@]12CC[C@@H](C)[C@@]11CC(C)(C)[C@H](O)[C@@]1([H])C=C2C(O)=O
Compound: (-)-alpha-isocomene
SMILES: C[C@@H]1CC[C@@]2(C)C(C)=C[C@]3(C)CCC[C@]123
Compound: (E)-2-epi-beta-caryophyllene
SMILES: [H][C@@]12CC(C)(C)[C@]1([H])CC\C(C)=C\CCC2=C
Compound: legionaminate(1+)
SMILES: [H][C@]1(O[C@@](O)(C[C@H](O)[C@H]1[NH3+])C([O-])=O)[C@H]([NH3+])[C@@H](C)O
Compound: N,N-diacetyllegionaminate
SMILES: [H][C@]1(O[C@@](O)(C[C@H](O)[C@H]1NC(C)=O)C([O-])=O)[C@H](NC(C)=O)[C@@H](C)O
Compound: CMP-N,N-diacetyllegionaminate(2-)
SMILES: [H][C@]1(O[C@](C[C@H](O)[C@H]1NC(C)=O)(OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O)C([O-])=O)[C@H](NC(C)=O)[C@@H](C)O
Compound: N,N'-diacetyl-alpha-D-bacillosaminyl-tritrans,heptacis-undecaprenyl diphosphate(2-)
SMILES: C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@H](NC(C)=O)[C@@H](O)[C@@H]1NC(C)=O
Compound: alpha-L-Fucp-(1->2)-[beta-D-Galp-(1->3)-alpha-D-GalpNAc-(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](CO)[C@H](O)[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]2NC(C)=O)O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@@H](O)[C@H](O)[C@@H]1O
Compound: alpha-L-Fucp-(1->2)-[beta-D-Galp-(1->3)-alpha-D-GalpNAc-(1->3)]-beta-D-Galp-(1->4)-D-GlcpNAc
SMILES: C[C@@H]1O[C@@H](O[C@H]2[C@@H](O[C@H](CO)[C@H](O)[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]2NC(C)=O)O[C@H]2[C@H](O)[C@@H](NC(C)=O)C(O)O[C@@H]2CO)[C@@H](O)[C@H](O)[C@@H]1O
Compound: dTDP-4-acetamido-4,6-dideoxy-alpha-D-glucose(2-)
SMILES: C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@@H](O)[C@@H]1NC(C)=O
Compound: legionaminic acid
SMILES: [H][C@]1(O[C@@](O)(C[C@H](O)[C@H]1N)C(O)=O)[C@H](N)[C@@H](C)O
Compound: dTDP-4-acetamido-4,6-dideoxy-alpha-D-glucose
SMILES: C[C@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@@H](O)[C@@H]1NC(C)=O
Compound: UDP-N-acetyl-alpha-D-mannosamine
SMILES: CC(=O)N[C@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O
Compound: dTDP-6-deoxy-beta-L-talose
SMILES: C[C@@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@H](O)[C@@H]1O
Compound: beta-D-Galp-(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]3O)[C@H]2O)[C@@H]1O
Compound: UDP-N-acetyl-6-(alpha-D-galactose-1-phospho)-alpha-D-glucosamine
SMILES: CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](COP(O)(=O)O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)O[C@@H]1OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O
Compound: N,N-diacetyllegionaminic acid
SMILES: [H][C@]1(O[C@@](O)(C[C@H](O)[C@H]1NC(C)=O)C(O)=O)[C@H](NC(C)=O)[C@@H](C)O
Compound: CMP-N,N-diacetyllegionaminic acid
SMILES: [H][C@]1(O[C@](C[C@H](O)[C@H]1NC(C)=O)(OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O)C(O)=O)[C@H](NC(C)=O)[C@@H](C)O
Compound: methylphosphonate(1-)
SMILES: CP(O)([O-])=O
Compound: alpha-D-ribose 1-methylphosphonate 5-triphosphate(4-)
SMILES: CP([O-])(=O)O[C@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O)[C@@H](O)[C@H]1O
Compound: alpha-D-ribose 1-methylphosphonate 5-phosphate(3-)
SMILES: CP([O-])(=O)O[C@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O
Compound: 5-phosphonato-alpha-D-ribose cyclic-1,2-phosphate(3-)
SMILES: O[C@@H]1[C@@H](COP([O-])([O-])=O)O[C@@H]2OP([O-])(=O)O[C@H]12
Compound: alpha-D-ribose 1,5-bisphosphate(4-)
SMILES: O[C@H]1[C@@H](O)[C@H](O[C@@H]1COP([O-])([O-])=O)OP([O-])([O-])=O
Compound: 5-phospho-alpha-D-ribose cyclic-1,2-phosphate
SMILES: O[C@@H]1[C@@H](COP(O)(O)=O)O[C@@H]2OP(O)(=O)O[C@H]12
Compound: beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-[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]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](O)[C@H](O)[C@@H]1O
Compound: (22E,24R)-ergosta-7,22-diene-3beta,5alpha,6beta,9alpha-tetrol
SMILES: CC(C)[C@@H](C)\C=C\[C@@H](C)[C@H]1CC[C@H]2C3=C[C@@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@@]3(O)CC[C@]12C
Compound: chaetoglobosin C
SMILES: C[C@H]1[C@H]2[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@@]22[C@@H](\C=C\C[C@H](C)\C=C(C)\C(=O)C(=O)CCC2=O)C2O[C@]12C
Compound: isochaetoglobosin D
SMILES: C[C@H]1[C@H]2[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@@]22[C@@H](\C=C\C[C@H](C)\C=C(C)\C(=O)C(=O)CCC2=O)[C@H](O)C1=C
Compound: rotiorinol B
SMILES: CCC(C)(O)\C=C(C)\C=C\C1=CC2=CC3C(C(C)=O)C(=O)O[C@@]3(C)[C@H](O)C2=CO1
Compound: (-)-rotiorin
SMILES: CC[C@H](C)\C=C(C)\C=C\C1=CC2=CC3=C(C(C)=O)C(=O)O[C@@]3(C)C(=O)C2=CO1
Compound: epi-isochromophilone II
SMILES: CC[C@H](C)\C=C(C)\C=C\C1=CC2=C(Cl)C(=O)[C@](C)(O)[C@@H](CC(C)=O)C2=CO1
Compound: (E)-5-hydroxy-6-(3-methylbut-2-enyl)-2-(pent-1-enyl)benzofuran-4-carbaldehyde
SMILES: CCC\C=C\c1cc2c(C=O)c(O)c(CC=C(C)C)cc2o1
Compound: 5'-hydroxy-asperentin-8-O-methylether
SMILES: COc1cc(O)cc2CC(C[C@H]3CCC(O)[C@H](C)O3)OC(=O)c12
Compound: asperentin-8-methyl ether
SMILES: [H][C@@]1(CCC[C@H](C)O1)CC1Cc2cc(O)cc(OC)c2C(=O)O1
Compound: 5'-hydroxyasperentin
SMILES: C[C@@H]1O[C@@H](CC2Cc3cc(O)cc(O)c3C(=O)O2)CCC1O
Compound: globosumone A
SMILES: C\C=C\C(=O)COC(=O)c1c(C)cc(O)cc1O
Compound: globosumone B
SMILES: C[C@H](O)CC(=O)COC(=O)c1c(C)cc(O)cc1O
Compound: globosumone C
SMILES: C[C@H](O)[C@H](O)C(=O)COC(=O)c1c(C)cc(O)cc1O
Compound: 7,8-dihydroxy-3-methyl-10-oxo-10H-chromeno[3,2-c]pyridine-9-carboxylic acid
SMILES: Cc1cc2oc3cc(O)c(O)c(C(O)=O)c3c(=O)c2cn1
Compound: 7,8-dihydroxy-1-methoxy-3-methyl-10-oxo-4,10-dihydro-1H,3H-pyrano[4,3-b]chromene-9-carboxylic acid
SMILES: COC1OC(C)Cc2oc3cc(O)c(O)c(C(O)=O)c3c(=O)c12
Compound: 7,8-dihydroxy-1-methoxy-3-methyl-10-oxo-1H,10H-pyrano[4,3-b]chromene-9-carboxylic acid
SMILES: COC1OC(C)=Cc2oc3cc(O)c(O)c(C(O)=O)c3c(=O)c12
Compound: globosuxanthone A
SMILES: COC(=O)[C@]1(O)[C@H](O)C=Cc2oc3cccc(O)c3c(=O)c12
Compound: globosuxanthone B
SMILES: CO[C@H]1Cc2oc3cccc(O)c3c(=O)c2[C@@](O)([C@@H]1O)C(=O)OC
Compound: globosuxanthone C
SMILES: COc1ccc2oc3cccc(O)c3c(=O)c2c1O
Compound: globosuxanthone D
SMILES: OC(=O)c1cccc2oc3cccc(O)c3c(=O)c12
Compound: 2-hydroxyvertixanthone
SMILES: COC(=O)c1c(O)ccc2oc3cccc(O)c3c(=O)c12
Compound: 1,3,6,8-tetrahydroxyanthraquinone
SMILES: Oc1cc(O)c2C(=O)c3c(O)cc(O)cc3C(=O)c2c1
Compound: chaetochromin B
SMILES: C[C@H]1Oc2cc3c(c(O)cc(O)c3c(O)c2C(=O)[C@@H]1C)-c1c(O)cc(O)c2c(O)c3C(=O)[C@H](C)[C@H](C)Oc3cc12
Compound: methylene blue
SMILES: [Cl-].CN(C)c1ccc2nc3ccc(cc3[s+]c2c1)N(C)C
Compound: chaetochromin C
SMILES: CC1CC(=O)c2c(O1)cc1c(c(O)cc(O)c1c2O)-c1c(O)cc(O)c2c(O)c3C(=O)[C@H](C)[C@@H](C)Oc3cc12
Compound: mollicellin F
SMILES: Cc1c(Cl)c(O)c(C=O)c2Oc3c(C)c4C(=O)CC(C)(C)Oc4c(O)c3OC(=O)c12
Compound: mollicellin H
SMILES: CC(C)=CCc1c(O)cc2Oc3c(C=O)c(O)cc(C)c3C(=O)Oc2c1C
Compound: mollicellin J
SMILES: CC(C)=CCc1c(O)cc2Oc3c(C=O)c(O)c(Cl)c(C)c3C(=O)Oc2c1C
Compound: mollicellin K
SMILES: CC(C)=CC(=O)c1c(O)cc2Oc3c(C=O)c(O)cc(C)c3C(=O)Oc2c1C
Compound: mollicellin L
SMILES: COc1cc2Oc3c(C=O)c(O)cc(C)c3C(=O)Oc2c(C)c1C(=O)C=C(C)C
Compound: mollicellin M
SMILES: Cc1c(Cl)c(O)c(C=O)c2Oc3cc4OC(C)(C)CC(=O)c4c(C)c3OC(=O)c12
Compound: mollicellin N
SMILES: Cc1cc(O)c(C=O)c2Oc3c(C)c4C(=O)CC(C)(C)Oc4c(O)c3OC(=O)c12
Compound: 19-O-acetylchaetoglobosin A
SMILES: C[C@H]1[C@H]2[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@@]22[C@@H](\C=C\C[C@H](C)\C=C(C)\[C@@H](OC(C)=O)C(=O)\C=C\C2=O)C2O[C@]12C
Compound: chaetomugilin D
SMILES: CC[C@H](C)\C=C\C1=CC2=C(Cl)C(=O)[C@@]3(C)O[C@@]4(O)[C@@H]([C@H]3C2=CO1)C(=O)O[C@H](C)[C@H]4C
Compound: chaetoglobosin E
SMILES: C[C@H]1C\C=C\[C@H]2[C@H](O)C(C)=C(C)[C@H]3[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@@]23C(=O)CC[C@H](O)C(=O)\C(C)=C\1
Compound: chaetoglobosin F
SMILES: C[C@H]1[C@H]2[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@@]22[C@@H](\C=C\C[C@H](C)\C=C(C)\C(=O)[C@@H](O)CCC2=O)[C@@H]2O[C@]12C
Compound: chaetoglobosin U
SMILES: C[C@H]1[C@H]2[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@@]22[C@@H](\C=C\C[C@H](C)[C@@H]3[C@@H](CC2=O)C(=O)C(O)=C3C)[C@@H]2O[C@]12C
Compound: chaetoglobosin B
SMILES: C[C@H]1C\C=C\[C@H]2[C@H](O)C(C)=C(C)[C@H]3[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@@]23C(=O)\C=C\C(=O)[C@H](O)\C(C)=C\1
Compound: chaetoglobosin J
SMILES: C[C@H]1[C@H]2[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@@]22[C@H](C=C1C)\C=C\C[C@H](C)\C=C(C)\[C@@H](O)C(=O)\C=C\C2=O
Compound: chaetoglobosin Q
SMILES: C[C@H]1[C@H]2[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@@]22[C@@H](\C=C\C[C@H](C)\C=C(C)\[C@@H](O)C(=O)\C=C\C2=O)[C@H](O)[C@]1(C)O
Compound: chaetoglobosin R
SMILES: C[C@H]1[C@H]2[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@@]22[C@@H](\C=C\C[C@H](C)\C=C(C)\[C@@H](O)C(=O)\C=C\C2=O)[C@H](O)[C@@]1(C)O
Compound: chaetoglobosin T
SMILES: C[C@H]1[C@H]2[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@@]22[C@H](C=C1C)\C=C\C[C@H](C)\C=C(C)\[C@@H](O)C\C=C\C2=O
Compound: prochaetoglobosin I
SMILES: C[C@H]1[C@H]2[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@@]22[C@H](C=C1C)\C=C\C[C@H](C)\C=C(C)\CC\C=C/C2=O
Compound: Methylergonovine Maleate
SMILES: C1=2C=3C=4[C@](N(C[C@@H](C4)C(N[C@@H](CC)CO)=O)C)(CC1=CNC2C=CC3)[H].C(/C=C\C(O)=O)(O)=O
Compound: prochaetoglobosin II
SMILES: C[C@H]1[C@H]2[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@@]22[C@H](C=C1C)\C=C\C[C@H](C)\C=C(C)\CC(=O)\C=C/C2=O
Compound: chetomin
SMILES: CN1C(=O)C23CC4(C(Nc5ccccc45)N2C(=O)C1(CO)SS3)n1cc(CC23SSC(CO)(N(C)C2=O)C(=O)N3C)c2ccccc12
Compound: chaetoviridin C
SMILES: CC[C@H](C)\C=C\C1=CC2=C(Cl)C(=O)[C@@]3(C)OC(=O)[C@H]([C@H]3C2=CO1)C(=O)[C@@H](C)[C@H](C)O
Compound: chaetoviridin D
SMILES: C12(OC3(C(C(Cl)=C4C(C3([H])C1(C(OC(C2C)C)=O)[H])=COC(=C4)/C=C/C(C(C)O)C)=O)C)O
Compound: sch 210971
SMILES: [H][C@]1(C)C[C@@H](C)C[C@@]2([H])C=C[C@]([H])([C@@H](\C(O)=C3\C(=O)N[C@H](C[C@](C)(O)C(O)=O)C3=O)[C@]12[H])C(\C)=C\C
Compound: sch 210972
SMILES: [H][C@]12C[C@@H](C)C[C@@H](C)[C@]1([H])[C@@H](\C(O)=C1\C(=O)N[C@@H](C[C@](C)(O)C(O)=O)C1=O)[C@]([H])(C=C2)C(\C)=C\C
Compound: chaetoglobosin Fex
SMILES: C[C@H]1[C@H]2[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@@]22[C@@H](\C=C\C[C@H](C)\C=C(C)\C(=O)[C@@H](O)CCC2=O)[C@H](O)C1=C
Compound: cytoglobosin C
SMILES: C[C@H]1C\C=C\[C@H]2[C@H](O)C(C)=C(C)[C@H]3[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@@]23C(=O)\C=C/[C@H](O)[C@H](O)\C(C)=C\1
Compound: cytoglobosin D
SMILES: C[C@H]1[C@H]2[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@@]22[C@H](C=C1C)\C=C\C[C@H](C)\C=C(C)\[C@@H](O)[C@@H](O)\C=C/C2=O
Compound: cytoglobosin E
SMILES: C[C@H]1[C@H]2[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@@]22[C@H](C=C1CO)\C=C\C[C@H](C)\C=C(C)\C(=O)C(=O)CCC2=O
Compound: cytoglobosin F
SMILES: C[C@H]1[C@H]2[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@@]22[C@@H](\C=C\C[C@H](C)\C=C(C)\[C@@H](O)C(=O)CCC2=O)[C@H](O)C1=C
Compound: cytoglobosin G
SMILES: C[C@H]1[C@H]2[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@@]22[C@@H](\C=C\C[C@H](C)\C=C(C)\[C@@H](O)[C@@H](O)CCC2=O)[C@H](O)C1=C
Compound: chaetoglocin A
SMILES: COc1cc(=O)oc(\C(CO)=C\C)c1CO
Compound: chaetoglocin B
SMILES: COc1cc(=O)oc(\C(CO)=C/C)c1CO
Compound: chaetoglocin D
SMILES: CC[C@@H]1CNC(=O)\C(=C(/C)O)C1=O
Compound: trans-isomethyleugenol
SMILES: COc1ccc(\C=C\C)cc1OC
Compound: longirostrerone D
SMILES: CCC(C)CC(C)\C=C(C)\C=C\C(=O)C1=C2C3=COC(=CC3=CC(=O)[C@@]2(C)OC1=O)[C@@H]1[C@@H](C)C[C@@H](O)CC1=O
Compound: chaetoglobosin L
SMILES: CC1C\C(C)=C(C)/C=C/C2=CC=C(C)\C(O2)=C2OC(C)(C(C(O)=O)C1=O)C(O)=C\2O
Compound: chaetoglobosin V
SMILES: C[C@H]1C\C=C\[C@H]2[C@H](O)C(C)=C(C)[C@H]3[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@@]23C(=O)C[C@H]2[C@H]1C(C)=C(O)C2=O
Compound: chaetoglobosin Vb
SMILES: C[C@H]1C\C=C\[C@H]2[C@H](O)C(C)=C(C)[C@H]3[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@@]23C(=O)C[C@@H]2[C@@H]1C(C)=C(O)C2=O
Compound: chaetochromin A
SMILES: C[C@H]1Oc2cc3c(c(O)cc(O)c3c(O)c2C(=O)[C@@H]1C)-c1c(O)cc(O)c2c(O)c3C(=O)[C@@H](C)[C@H](C)Oc3cc12
Compound: rotiorinol A
SMILES: CC[C@H](C)\C=C(C)\C=C\C1=CC2=CC3=C(C(C)=O)C(=O)O[C@@]3(C)[C@H](O)C2=CO1
Compound: rotiorinol C
SMILES: C[C@@H](CCO)\C=C(C)\C=C\C1=CC2=CC3=C(C(C)=O)C(=O)O[C@@]3(C)[C@H](O)C2=CO1
Compound: rubrorotiorin
SMILES: CC[C@H](C)\C=C(C)\C=C\C1=CC2=C(Cl)C(=O)[C@@]3(C)OC(=O)C(C(C)=O)=C3C2=CO1
Compound: chaetopyranin
SMILES: CC(O)\C=C\C1CCc2c(O1)cc(CC=C(C)C)c(O)c2C=O
Compound: isotetrahydroauroglaucin
SMILES: C\C=C\CCCCc1c(O)cc(CC=C(C)C)c(O)c1C=O
Compound: erythroglaucin
SMILES: COc1cc(O)c2C(=O)c3c(O)cc(C)c(O)c3C(=O)c2c1
Compound: asperentin
SMILES: [H][C@@]1(CCC[C@H](C)O1)CC1Cc2cc(O)cc(O)c2C(=O)O1
Compound: chaetoglobosin A
SMILES: [H][C@@]12O[C@]1(C)[C@@H](C)[C@@]1([H])[C@H](CC3=CNC4=CC=CC=C34)NC(=O)[C@@]11[C@H]2\C=C\C[C@H](C)\C=C(C)\[C@@H](O)C(=O)\C=C\C1=O
Compound: chaetochromin D
SMILES: C[C@@H]1Oc2cc3c(c(O)cc(O)c3c(O)c2C(=O)[C@H]1C)-c1c(O)cc(O)c2c(O)c3c(cc12)oc(C)c(C)c3=O
Compound: mollicellin B
SMILES: Cc1cc(O)c(C=O)c2Oc3cc4OC(C)(C)CC(=O)c4c(C)c3OC(=O)c12
Compound: mollicellin C
SMILES: COc1c(O)c2OC(=O)c3c(C)cc(O)c(C=O)c3Oc2c(C)c1C(=O)C=C(C)C
Compound: mollicellin E
SMILES: COc1c(O)c2OC(=O)c3c(C)c(Cl)c(O)c(C=O)c3Oc2c(C)c1C(=O)C=C(C)C
Compound: chaetomugilin A
SMILES: C[C@@H](O)[C@H](C)\C=C\C1=CC2=C(Cl)C(=O)[C@@]3(C)O[C@@]4(O)[C@@H]([C@H]3C2=CO1)C(=O)O[C@H](C)[C@H]4C
Compound: chaetoglobosin D
SMILES: C[C@H]1[C@H]2[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@@]22[C@@H](\C=C\C[C@H](C)\C=C(C)\[C@@H](O)C(=O)\C=C\C2=O)[C@H](O)C1=C
Compound: chaetoglobosin G
SMILES: C[C@H]1C\C=C\[C@H]2[C@H](O)C(C)=C(C)[C@H]3[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@@]23C(=O)CCC(=O)C(=O)\C(C)=C\1
Compound: cytoglobosin A
SMILES: C[C@H]1[C@H]2[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@@]22[C@@H](\C=C\C[C@H](C)[C@@H]3[C@@H](CC2=O)C(=O)C(O)=C3C)[C@H](O)C1=C
Compound: cytoglobosin B
SMILES: C[C@H]1[C@H]2[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@@]22[C@@H](\C=C\C[C@H](C)\C=C(C)\[C@@H](O)[C@@H](O)\C=C/C2=O)[C@H](O)C1=C
Compound: beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-[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](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: alpha-D-ribose 1,5-bisphosphate
SMILES: O[C@H]1[C@@H](O)[C@H](O[C@@H]1COP(O)(O)=O)OP(O)(O)=O
Compound: alpha-D-ribose 1-methylphosphonate 5-phosphate
SMILES: CP(O)(=O)O[C@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O
Compound: methylphosphonate(2-)
SMILES: CP([O-])([O-])=O
Compound: alpha-D-ribose 1-methylphosphonate 5-triphosphate(5-)
SMILES: CP([O-])(=O)O[C@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)[C@H]1O
Compound: alpha-D-ribose 1-methylphosphonate 5-triphosphate
SMILES: CP(O)(=O)O[C@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O
Compound: N,N'-diacetyl-alpha-D-bacillosaminyl-tritrans,heptacis-undecaprenyl diphosphate
SMILES: C[C@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@H](NC(C)=O)[C@@H](O)[C@@H]1NC(C)=O
Compound: N-acetyl-alpha-D-galactosaminyl-(1->3)-N,N'-diacetyl-alpha-D-bacillosaminyl-tritrans,heptacis-undecaprenyl diphosphate
SMILES: C[C@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[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]1NC(C)=O
Compound: alpha-D-GalNAc-(1->4)-alpha-D-GalNAc-(1->3)-alpha-D-diNAcBac-tritrans,heptacis-undecaprenyl diphosphate
SMILES: C[C@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@H](NC(C)=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]3NC(C)=O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1NC(C)=O
Compound: 1-deoxy-3-dehydrosphinganine(1+)
SMILES: CCCCCCCCCCCCCCCC(=O)[C@H](C)[NH3+]