MonarchInit/C3PO huggingface dataset:
Compound: mersacidin
SMILES: [H][C@@]1(C)SC[C@@H]2NC(=O)[C@H](CCC(O)=O)NC(=O)C(=C)NC(=O)C(NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1NC(=O)[C@@H]1CS[C@@H](C)[C@@]([H])(NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@]3([H])NC(=O)[C@@H](N)CS[C@H]3C)C(=O)N[C@@]([H])(CC(C)C)C(=O)N3CCC[C@@]3([H])C(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N1)[C@H](C)S\C=C\NC(=O)[C@@]([H])(NC2=O)[C@H](C)CC
Compound: epidermin
SMILES: [H][C@]1(CS[C@@H](C)[C@@H](NC(=O)[C@@H]2CSC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](N)[C@@H](C)CC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N2)C(=O)N2CCC[C@@]2([H])C(=O)NCC(=O)N1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N\C(=C/C)C(=O)NCC(=O)N[C@@H]1CSC[C@@H]2NC(=O)[C@]([H])(Cc3ccc(O)cc3)NC(=O)[C@@H](CS\C=C/NC2=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O
Compound: alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-D-GlcpNAc
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](O[C@@H]2CO)O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](CO)OC(O)[C@H](NC(C)=O)[C@H]3O[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)[C@@H]2O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO
Compound: versiconal hydroxyaldehyde form
SMILES: [H]C(=O)C(CCO)c1c(O)cc2C(=O)c3cc(O)cc(O)c3C(=O)c2c1O
Compound: alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc
SMILES: [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](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](NC(C)=O)[C@@H](O[C@@H]3CO)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]2O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO
Compound: (S)-versiconol
SMILES: OCC[C@H](CO)c1c(O)cc2C(=O)c3cc(O)cc(O)c3C(=O)c2c1O
Compound: alpha-Neup5Ac-(2->6)-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@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O
Compound: N-acetyl-L-methionine(1-)
SMILES: CSCC[C@H](NC(C)=O)C([O-])=O
Compound: N-(indole-3-acetyl)-L-alanine
SMILES: C[C@H](NC(=O)Cc1c[nH]c2ccccc12)C(O)=O
Compound: N-acetyl-D-galactosamine 6-phosphate(2-)
SMILES: CC(=O)N[C@H]1C(O)O[C@H](COP([O-])([O-])=O)[C@H](O)[C@@H]1O
Compound: D-galactosamine 6-phosphate(1-)
SMILES: [NH3+][C@H]1C(O)O[C@H](COP([O-])([O-])=O)[C@H](O)[C@@H]1O
Compound: N-(indole-3-acetyl)-L-leucine
SMILES: CC(C)C[C@H](NC(=O)Cc1c[nH]c2ccccc12)C(O)=O
Compound: esculeogenin A
SMILES: [H][C@@]12CC[C@]3([H])[C@]([H])(CC[C@@]4(C)[C@@]3([H])C[C@]3([H])O[C@@]5(NC[C@@H](CO)C[C@@H]5O)[C@@H](C)[C@]43[H])[C@@]1(C)CC[C@H](O)C2
Compound: (2S)-2-hydroxy-3,4-diketopentyl phosphate(2-)
SMILES: CC(=O)C(=O)[C@@H](O)COP([O-])([O-])=O
Compound: N(6)-(dimethylallyl)adenosine 5'-diphosphate
SMILES: CC(C)=CCNc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O
Compound: N(6)-(dimethylallyl)adenosine 5'-triphosphate
SMILES: CC(C)=CCNc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O
Compound: D-ribulose 1-phosphate(2-)
SMILES: OC[C@@H](O)[C@@H](O)C(=O)COP([O-])([O-])=O
Compound: D-gamma-glutamyl-D-glutamate(2-)
SMILES: [NH3+][C@H](CCC(=O)N[C@H](CCC([O-])=O)C([O-])=O)C([O-])=O
Compound: cyanidin(1-)
SMILES: Oc1cc([O-])c2cc([O-])c([o+]c2c1)-c1ccc(O)c(O)c1
Compound: D-gamma-glutamyl-D-glutamic acid
SMILES: N[C@H](CCC(=O)N[C@H](CCC(O)=O)C(O)=O)C(O)=O
Compound: (2S)-2-hydroxy-3,4-diketopentyl phosphate
SMILES: CC(=O)C(=O)[C@@H](O)COP(O)(O)=O
Compound: L-4-hydroxy-2-oxoglutarate(2-)
SMILES: O[C@@H](CC(=O)C([O-])=O)C([O-])=O
Compound: alpha-D-GlcN-(1->2)-alpha-D-Glc-(1->2)-alpha-D-Glc-(1->3)-[alpha-D-Gal-(1->6)]-alpha-D-Glc-(1->3)-[L-alpha-D-Hep-(1->7)]-L-alpha-D-Hep4P-(1->3)-L-alpha-D-Hep4P-(1->5)-[alpha-D-Kdo-(2->4)]-alpha-D-Kdo-(2->6)-beta-D-GlcN4P-(1->6)-alpha-D-Glc1P
SMILES: [H][C@@]1(O[C@H](OC[C@H](O)[C@@]2([H])O[C@H](O[C@@H]3[C@H](O)[C@@H](O[C@@H]4[C@@H](C[C@@](OC[C@H]5O[C@@H](OC[C@H]6O[C@H](OP(O)(O)=O)[C@H](N)[C@@H](O)[C@@H]6O)[C@H](N)[C@@H](O)[C@@H]5OP(O)(O)=O)(O[C@]4([H])[C@H](O)CO)C(O)=O)O[C@@]4(C[C@@H](O)[C@@H](O)[C@]([H])(O4)[C@H](O)CO)C(O)=O)O[C@]([H])([C@@H](O)CO)[C@H]3OP(O)(O)=O)[C@@H](O)[C@@H](O[C@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4N)[C@H]3O)[C@@H]2OP(O)(O)=O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@@H](O)CO
Compound: D-ribulose 1-phosphate
SMILES: OC[C@@H](O)[C@@H](O)C(=O)COP(O)(O)=O
Compound: 7-epi-zingiberene
SMILES: [H][C@@]1(CC=C(C)C=C1)[C@H](C)CCC=C(C)C
Compound: L-4-hydroxy-2-oxoglutaric acid
SMILES: O[C@@H](CC(=O)C(O)=O)C(O)=O
Compound: staphyloxanthin
SMILES: CCC(C)CCCCCCCCCCC(=O)OC[C@H]1O[C@@H](OC(=O)C(\C)=C\C=C\C(C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(/C)CCC=C(C)C)[C@H](O)[C@@H](O)[C@@H]1O
Compound: alpha-D-Glc-(1->3)-[L-alpha-D-Hep-(1->7)]-L-alpha-D-Hep4P-(1->3)-L-alpha-D-Hep4P-(1->5)-[alpha-D-Kdo-(2->4)]-alpha-D-Kdo-(2->6)-beta-D-GlcN4P-(1->6)-alpha-D-Glc1P
SMILES: [H][C@@]1(O[C@H](OC[C@H](O)[C@@]2([H])O[C@H](O[C@@H]3[C@H](O)[C@@H](O[C@@H]4[C@@H](C[C@@](OC[C@H]5O[C@@H](OC[C@H]6O[C@H](OP(O)(O)=O)[C@H](N)[C@@H](O)[C@@H]6O)[C@H](N)[C@@H](O)[C@@H]5OP(O)(O)=O)(O[C@]4([H])[C@H](O)CO)C(O)=O)O[C@@]4(C[C@@H](O)[C@@H](O)[C@]([H])(O4)[C@H](O)CO)C(O)=O)O[C@]([H])([C@@H](O)CO)[C@H]3OP(O)(O)=O)[C@@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2OP(O)(O)=O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@@H](O)CO
Compound: 9-ribosyl-trans-zeatin
SMILES: C\C(CO)=C/CNc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
Compound: alpha-D-Glc-(1->3)-[L-alpha-D-Hep-(1->7)]-L-alpha-D-Hep-(1->3)-L-alpha-D-Hep4P-(1->5)-[alpha-D-Kdo-(2->4)]-alpha-D-Kdo-(2->6)-beta-D-GlcN4P-(1->6)-alpha-D-Glc1P
SMILES: [H][C@@]1(O[C@H](OC[C@H](O)[C@@]2([H])O[C@H](O[C@@H]3[C@H](O)[C@@H](O[C@@H]4[C@@H](C[C@@](OC[C@H]5O[C@@H](OC[C@H]6O[C@H](OP(O)(O)=O)[C@H](N)[C@@H](O)[C@@H]6O)[C@H](N)[C@@H](O)[C@@H]5OP(O)(O)=O)(O[C@]4([H])[C@H](O)CO)C(O)=O)O[C@@]4(C[C@@H](O)[C@@H](O)[C@]([H])(O4)[C@H](O)CO)C(O)=O)O[C@]([H])([C@@H](O)CO)[C@H]3OP(O)(O)=O)[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)[C@@H](O)CO
Compound: alpha-D-Glc-(1->3)-L-alpha-D-Hep4P-(1->3)-L-alpha-D-Hep4P-(1->5)-[alpha-D-Kdo-(2->4)]-alpha-D-Kdo-(2->6)-beta-D-GlcN4P-(1->6)-alpha-D-Glc1P
SMILES: [H][C@@]1(O[C@H](O[C@@H]2[C@H](O)[C@@H](O[C@@H]3[C@@H](C[C@@](OC[C@H]4O[C@@H](OC[C@H]5O[C@H](OP(O)(O)=O)[C@H](N)[C@@H](O)[C@@H]5O)[C@H](N)[C@@H](O)[C@@H]4OP(O)(O)=O)(O[C@]3([H])[C@H](O)CO)C(O)=O)O[C@@]3(C[C@@H](O)[C@@H](O)[C@]([H])(O3)[C@H](O)CO)C(O)=O)O[C@]([H])([C@@H](O)CO)[C@H]2OP(O)(O)=O)[C@@H](O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O)[C@@H](O)CO
Compound: alpha-Neup5Ac-(2->6)-beta-D-Galp
SMILES: [H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)C(O)=O)[C@H](O)[C@H](O)CO
Compound: 9-ribosyl-trans-zeatin 5'-monophosphate
SMILES: C\C(CO)=C/CNc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O
Compound: pennogenin
SMILES: [H][C@]12C[C@@]3([H])[C@]4([H])CC=C5C[C@@H](O)CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1(O)[C@H](C)[C@@]1(CC[C@@H](C)CO1)O2
Compound: 9-ribosyl-trans-zeatin 5'-diphosphate
SMILES: C\C(CO)=C/CNc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O
Compound: N-Acetyl-leu-leu-leu-leu-leu-tyr-amide
SMILES: CC(C)CC(NC(C)=O)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(Cc1ccc(O)cc1)C(N)=O
Compound: N-Acetyl-leu-leu-leu-leu-tyr-amide
SMILES: CC(C)CC(NC(C)=O)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(Cc1ccc(O)cc1)C(N)=O
Compound: 11-O-Demethyl-7-methoxypradimicinone II
SMILES: COc1c2[C@H](O)[C@@H](O)c3cc(C)c(C(=O)NC(C)C(O)=O)c(O)c3-c2c(O)c2C(=O)c3cc(O)cc(O)c3C(=O)c12
Compound: N-Acetyl-leu-leu-leu-tyr-amide
SMILES: CC(C)CC(NC(C)=O)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(Cc1ccc(O)cc1)C(N)=O
Compound: N-Acetyl-leu-leu-tyr
SMILES: CC(C)CC(NC(C)=O)C(=O)NC(CC(C)C)C(=O)NC(Cc1ccc(O)cc1)C(O)=O
Compound: N-Acetyl-leu-leu-tyr-amide
SMILES: CC(C)CC(NC(C)=O)C(=O)NC(CC(C)C)C(=O)NC(Cc1ccc(O)cc1)C(N)=O
Compound: N-Acetyl-leucyl-leucine
SMILES: CC(C)CC(NC(=O)C(CC(C)C)NC(C)=O)C(O)=O
Compound: 9-ribosyl-trans-zeatin 5'-triphosphate
SMILES: C\C(CO)=C/CNc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O
Compound: tadalafil
SMILES: [H][C@]12Cc3c([nH]c4ccccc34)[C@H](N1C(=O)CN(C)C2=O)c1ccc2OCOc2c1
Compound: tolmetin
SMILES: Cc1ccc(cc1)C(=O)c1ccc(CC(O)=O)n1C
Compound: alpha-Neup5Ac-(2->6)-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)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O)C(O)=O)[C@H](O)[C@H](O)CO
Compound: beta-NeupNAc-(2->6)-beta-D-Galp-(1->4)-beta-D-GlcpNAc
SMILES: [H][C@]1(O[C@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O)C(O)=O)[C@H](O)[C@H](O)CO
Compound: tyrocidine B
SMILES: [H][C@@]1(Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@]2([H])CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN)NC(=O)[C@@H](NC1=O)C(C)C
Compound: tyrocidine C
SMILES: [H][C@@]1(Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@]2([H])CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN)NC(=O)[C@@H](NC1=O)C(C)C
Compound: tyrocidine D
SMILES: [H][C@@]1(Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@]2([H])CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN)NC(=O)[C@@H](NC1=O)C(C)C
Compound: dactolisib
SMILES: Cn1c2cnc3ccc(cc3c2n(-c2ccc(cc2)C(C)(C)C#N)c1=O)-c1cnc2ccccc2c1
Compound: BGT226
SMILES: OC(=O)\C=C/C(O)=O.COc1ccc(cn1)-c1ccc2ncc3n(C)c(=O)n(-c4ccc(N5CCNCC5)c(c4)C(F)(F)F)c3c2c1
Compound: BKM120
SMILES: Nc1cc(c(cn1)-c1cc(nc(n1)N1CCOCC1)N1CCOCC1)C(F)(F)F
Compound: GSK1059615
SMILES: [H]C(c1ccc2nccc(-c3ccncc3)c2c1)=C1SC(=O)NC1=O
Compound: retaspimycin hydrochloride
SMILES: Cl.CO[C@H]1C[C@H](C)Cc2c(O)c(NC(=O)\C(C)=C\C=C/[C@H](OC)[C@@H](OC(N)=O)\C(C)=C\[C@H](C)[C@H]1O)cc(O)c2NCC=C
Compound: XL147
SMILES: Cc1ccc(cc1)S(=O)(=O)Nc1nc2ccccc2nc1Nc1ccc2nsnc2c1
Compound: XL765
SMILES: COc1cc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(NC(=O)c3ccc(C)c(OC)c3)cc2)cc(OC)c1
Compound: 3-amino-5-hydroxybenzoate
SMILES: Nc1cc(O)cc(c1)C([O-])=O
Compound: lividomycin A
SMILES: NC[C@@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CO)[C@@H](O)C[C@H]3N)[C@@H]2O)[C@H](N)[C@@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
Compound: lividomycin B
SMILES: NC[C@@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CO)[C@@H](O)C[C@H]3N)[C@@H]2O)[C@H](N)[C@@H](O)[C@@H]1O
Compound: 5-amino-5-deoxy-3-dehydroshikimic acid zwitterion
SMILES: [NH3+][C@@H]1CC(=CC(=O)[C@H]1O)C([O-])=O
Compound: UDP-alpha-D-kanosamine(1-)
SMILES: [NH3+][C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1O
Compound: UDP-3-keto-alpha-D-glucose(2-)
SMILES: OC[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](O)C(=O)[C@@H]1O
Compound: BGT226(1+)
SMILES: COc1ccc(cn1)-c1ccc2ncc3n(C)c(=O)n(-c4ccc(N5CC[NH2+]CC5)c(c4)C(F)(F)F)c3c2c1
Compound: BGT226 free base
SMILES: COc1ccc(cn1)-c1ccc2ncc3n(C)c(=O)n(-c4ccc(N5CCNCC5)c(c4)C(F)(F)F)c3c2c1
Compound: proansamycin X
SMILES: C[C@H]1\C=C\C=C(C)/C(=O)NC2=CC(=O)C3=C(C(O)C(C)C(O)=C3C(=O)\C(C)=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H]1O)C2=O
Compound: 4-phenylcoumarin
SMILES: C12=CC=CC=C1C(=CC(O2)=O)C3=CC=CC=C3
Compound: retaspimycin(1+)
SMILES: [H+].CO[C@H]1C[C@H](C)Cc2c(O)c(NC(=O)\C(C)=C\C=C/[C@H](OC)[C@@H](OC(N)=O)\C(C)=C\[C@H](C)[C@H]1O)cc(O)c2NCC=C
Compound: retaspimycin
SMILES: C=1C(=C(C2=C(C1NC(=O)C(C)=CC=C[C@@H]([C@@H](OC(N)=O)C(C)=C[C@@H]([C@H]([C@H](C[C@@H](C2)C)OC)O)C)OC)O)NCC=C)O
Compound: surfactin A
SMILES: [H][C@@]1(CCCCCCCC(C)C)CC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O1
Compound: surfactin B
SMILES: [H][C@@]1(CCCCCCCCC(C)C)CC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O1
Compound: surfactin C
SMILES: [H][C@@]1(CCCCCCCCCC(C)C)CC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O1
Compound: surfactin D
SMILES: [H][C@@]1(CCCCCCCCCCC(C)C)CC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O1
Compound: N-retinylidene-N-retinylethanolamine
SMILES: CC(\C=C\C1=C(C)CCCC1(C)C)=C/C=C/C(C)=C/c1cc(\C=C\C=C(C)\C=C\C2=C(C)CCCC2(C)C)cc[n+]1CCO
Compound: beta-D-glucosylsphingosine
SMILES: CCCCCCCCCCCCC\C=C\[C@@H](O)[C@@H](N)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
Compound: C20 sphingosine
SMILES: CCCCCCCCCCCCCCC\C=C\[C@@H](O)[C@@H](N)CO
Compound: C20 sphingosine(1+)
SMILES: CCCCCCCCCCCCCCC\C=C\[C@@H](O)[C@@H]([NH3+])CO
Compound: curamycin A
SMILES: [H][C@]12CO[C@@H](O[C@@H]3O[C@H](COC)[C@@H](O[C@@H]4O[C@H](C)[C@H](OC)[C@H](O[C@H]5C[C@@]6(C)O[C@@]7(C[C@@H](O)[C@H](O[C@H]8C[C@@H](O)[C@H](OC(=O)c9c(C)c(Cl)c(O)c(Cl)c9OC)[C@@H](C)O8)[C@@H](C)O7)O[C@]6([H])[C@@H](C)O5)[C@H]4O)[C@H](O)[C@@H]3OC)[C@H](OC(C)=O)[C@]1([H])O[C@]1(O[C@H](C)[C@](O)([C@@H]3OCO[C@@H]13)C(C)=O)O2
Compound: 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)-D-GlcpNAc
SMILES: [H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]2CO)O[C@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2O[C@H]2[C@H](O)[C@@H](CO)O[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(O)O[C@@H]3CO)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O)C(O)=O)[C@H](O)[C@H](O)CO
Compound: alpha-Neup5Ac-(2->6)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-D-GlcpNAc
SMILES: [H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]2CO)O[C@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2OC[C@H]2O[C@@H](O[C@H]3[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]3CO)O[C@H]3[C@H](O)[C@@H](NC(C)=O)C(O)O[C@@H]3CO)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O)C(O)=O)[C@H](O)[C@H](O)CO
Compound: fisetin(1-)
SMILES: Oc1ccc2c(c1)oc(-c1ccc(O)c(O)c1)c([O-])c2=O
Compound: flavonol(1-)
SMILES: [O-]c1c(oc2ccccc2c1=O)-c1ccccc1
Compound: alpha-Neup5Ac-(2->6)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-D-GlcpNAc
SMILES: [H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]2CO)O[C@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2O[C@H]2[C@H](O)[C@@H](CO[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)O[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(O)O[C@@H]3CO)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O)C(O)=O)[C@H](O)[C@H](O)CO
Compound: alpha-Neup5Ac-(2->6)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-[beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc
SMILES: [H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]2CO)O[C@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2O[C@H]2[C@H](O)[C@@H](CO[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)O[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]2O)[C@H](O)[C@@H](O)[C@H]1O)C(O)=O)[C@H](O)[C@H](O)CO
Compound: rifamycin-undecaketide carboxylic acid
SMILES: C[C@@H](\C=C\C=C(/C)C(O)=O)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@@H](O)C(C)\C=C(/C)C(=O)c1c(O)c(C)cc2C(=O)C(N)=CC(=O)c12
Compound: alpha-NeupNAc-(2->6)-beta-D-Galp-(1->4)-beta-D-GlcpNAc6S
SMILES: [H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](O)O[C@@H]2COS(O)(=O)=O)[C@H](O)[C@@H](O)[C@H]1O)C(O)=O)[C@H](O)[C@H](O)CO
Compound: alpha-Neup5Ac-(2->6)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-[beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc
SMILES: [H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]2CO)O[C@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2O[C@H]2[C@H](O)[C@@H](CO[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)O[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]2O)[C@H](O)[C@@H](O)[C@H]1O)C(O)=O)[C@H](O)[C@H](O)CO
Compound: 11-O-Demethyl-7-methoxypradinone II
SMILES: C=12C(=C(C=3C(C=4C(=CC(=CC4C(C3C1O)=O)O)O)=O)OC)[C@@H]([C@@H](O)C5=C2C(=C(C(O)=O)C(=C5)C)O)O
Compound: (3E,5Z)-tetradecadienoic acid
SMILES: CCCCCCCC\C=C/C=C/CC(O)=O
Compound: (3E,5Z)-tetradecadienoyl-CoA
SMILES: CCCCCCCC\C=C/C=C/CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12
Compound: alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)-[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: [H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]2CO)O[C@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2O[C@H]2[C@H](O)[C@@H](CO[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@@]5(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O5)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)O[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]2O)[C@H](O)[C@@H](O)[C@H]1O)C(O)=O)[C@H](O)[C@H](O)CO
Compound: 3-hydroxyisoheptadecanoyl-CoA
SMILES: CC(C)CCCCCCCCCCCC(O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12
Compound: hexadec-9-enoic acid
SMILES: [H]C(CCCCCC)=C([H])CCCCCCCC(O)=O
Compound: alpha-Neup5Ac-(2->6)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-[alpha-Neup5Ac-(2->6)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc
SMILES: [H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]2CO)O[C@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2OC[C@H]2O[C@@H](O[C@H]3[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]3CO)O[C@H]3[C@H](O)[C@@H](NC(C)=O)[C@H](O)O[C@@H]3CO)[C@@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO[C@@]5(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O5)[C@H](O)[C@H](O)CO)C(O)=O)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O)C(O)=O)[C@H](O)[C@H](O)CO
Compound: (E)-isoheptadec-2-enoyl-CoA
SMILES: CC(C)CCCCCCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12
Compound: alpha-Neup5Ac-(2->6)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc
SMILES: [H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]2CO)O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](NC(C)=O)[C@H](O)O[C@@H]3CO)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O)C(O)=O)[C@H](O)[C@H](O)CO
Compound: alpha-Neup5Ac-(2->6)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc
SMILES: [H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]2CO)O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]3[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)O[C@@H](O)[C@H](NC(C)=O)[C@H]5O[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)[C@@H]4O)[C@H](NC(C)=O)[C@H]3O[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O)C(O)=O)[C@H](O)[C@H](O)CO
Compound: alpha-Neup5Ac-(2->6)-beta-D-GlcpNAc-(1->4)-D-GlcpNAc
SMILES: [H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)C(O)O[C@@H]2CO)[C@H](NC(C)=O)[C@@H](O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO
Compound: chromone
SMILES: O=c1ccoc2ccccc12
Compound: tolmetin sodium dihydrate
SMILES: O.O.[Na+].Cc1ccc(cc1)C(=O)c1ccc(CC([O-])=O)n1C
Compound: N-tetradecanoylicosasphinganine
SMILES: CCCCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)NC(=O)CCCCCCCCCCCCC
Compound: N-(2-hydroxytetradecanoyl)icosasphinganine
SMILES: CCCCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)NC(=O)C(O)CCCCCCCCCCCC
Compound: N-tetradecanoylicosaphytosphingosine
SMILES: CCCCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO)NC(=O)CCCCCCCCCCCCC
Compound: N-(2-hydroxytetradecanoyl)icosaphytosphingosine
SMILES: CCCCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO)NC(=O)C(O)CCCCCCCCCCCC
Compound: N-octacosanoylsphinganine
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCC
Compound: N-(2-hydroxyoctacosanoyl)sphinganine
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCC
Compound: N-octacosanoylphytosphingosine
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCCCCC
Compound: N-(2-hydroxyoctacosanoyl)phytosphingosine
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCCCCC
Compound: N-triacontanoylsphinganine
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCC
Compound: N-octacosanoylicosasphinganine
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC
Compound: N-(2-hydroxytriacontanoyl)sphinganine
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCC
Compound: N-(2-hydroxyoctacosanoyl)icosasphinganine
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC
Compound: N-triacontanoyphytosphingosine
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCCCCC
Compound: N-octacosanoyl-4-hydroxyicosasphinganine
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCCCCCCC
Compound: N-acetylhexosamine
SMILES: CC(=O)NC1C(O)OC(CO)C(O)C1O
Compound: N-(2-hydroxytricontanoyl)phytosphingosine
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCCCCC
Compound: N-(2-hydroxyoctacosanoyl)-4-hydroxyicosasphinganine
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCCCCCCC
Compound: N-tricontanoylicosasphinganine
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC
Compound: N-(2-hydroxytricontanoyl)icosasphinganine
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC
Compound: N-tricontanoyl-4-hydroxyicosasphinganine
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCCCCCCC
Compound: N-(2-hydroxytricontanoyl)-4-hydroxyeicosasphinganine
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCCCCCCC
Compound: N'-acetylisoniazid
SMILES: CC(=O)NNC(=O)c1ccncc1
Compound: N-Acetylleucyl-leucyl-methioninal
SMILES: CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(C)=O)C=O
Compound: 11-O-Demethylpradimicinone I
SMILES: CC(NC(=O)c1c(C)cc2[C@H](O)[C@@H](O)c3cc4C(=O)c5c(O)cc(O)cc5C(=O)c4c(O)c3-c2c1O)C(O)=O
Compound: N-acetylleukotriene E4
SMILES: [C@@H](/C=C/C=C/C=C\C/C=C\CCCCC)([C@H](CCCC(O)=O)O)SCC(C(O)=O)NC(C)=O
Compound: beta-naphthyl N-acetylphenylalaninate
SMILES: CC(=O)NC(Cc1ccccc1)C(=O)Oc1ccc2ccccc2c1
Compound: 11-O-Demethylpradimicinone II
SMILES: CC(NC(=O)c1c(C)cc2[C@H](O)[C@@H](O)c3c(O)c4C(=O)c5c(O)cc(O)cc5C(=O)c4c(O)c3-c2c1O)C(O)=O
Compound: tolmetin(1-)
SMILES: Cc1ccc(cc1)C(=O)c1ccc(CC([O-])=O)n1C
Compound: elvitegravir
SMILES: COc1cc2n(cc(C(O)=O)c(=O)c2cc1Cc1cccc(Cl)c1F)[C@H](CO)C(C)C
Compound: pyrithiamine
SMILES: Cc1ncc(C[n+]2cccc(CCO)c2C)c(N)n1
Compound: cobicistat
SMILES: CC(C)c1nc(CN(C)C(=O)N[C@@H](CCN2CCOCC2)C(=O)N[C@H](CC[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1
Compound: bedaquiline
SMILES: COc1nc2ccc(Br)cc2cc1[C@@H](c1ccccc1)[C@@](O)(CCN(C)C)c1cccc2ccccc12
Compound: bedaquiline fumarate
SMILES: OC(=O)\C=C\C(O)=O.COc1nc2ccc(Br)cc2cc1[C@@H](c1ccccc1)[C@@](O)(CCN(C)C)c1cccc2ccccc12
Compound: apixaban
SMILES: COc1ccc(cc1)-n1nc(C(N)=O)c2CCN(C(=O)c12)c1ccc(cc1)N1CCCCC1=O
Compound: lomitapide
SMILES: C1(C(NCC(F)(F)F)=O)(CCCCN2CCC(CC2)NC(C3=C(C=CC=C3)C4=CC=C(C=C4)C(F)(F)F)=O)C=5C=CC=CC5C6=C1C=CC=C6
Compound: lomitapide mesylate
SMILES: CS(O)(=O)=O.FC(F)(F)CNC(=O)C1(CCCCN2CCC(CC2)NC(=O)c2ccccc2-c2ccc(cc2)C(F)(F)F)c2ccccc2-c2ccccc12
Compound: 11-O-Demethylpradinone I
SMILES: Cc1cc2[C@H](O)[C@@H](O)c3cc4C(=O)c5c(O)cc(O)cc5C(=O)c4c(O)c3-c2c(O)c1C(O)=O
Compound: globostellatate A(1-)
SMILES: [H][C@@]12CC[C@@]3(C)[C@@]([H])(CC(=O)\C3=C(\C)C(=O)\C=C\C(C)=C\C=C\C(C)(C)O)[C@@]1(C)CC[C@@H](OC(C)=O)[C@]2(C)C([O-])=O
Compound: globostellatic acid A
SMILES: [H][C@@]12CC[C@@]3(C)[C@@]([H])(CC(=O)\C3=C(\C)C(=O)\C=C\C(C)=C\C=C\C(C)(C)O)[C@@]1(C)CC[C@@H](OC(C)=O)[C@]2(C)C(O)=O
Compound: lomitapide(1+)
SMILES: FC(F)(F)CNC(=O)C1(CCCC[NH+]2CCC(CC2)NC(=O)c2ccccc2-c2ccc(cc2)C(F)(F)F)c2ccccc2-c2ccccc12
Compound: globostellatate B(1-)
SMILES: [H][C@@]12CC[C@@]3(C)[C@@]([H])(CC(=O)\C3=C(C)/C=C/C=C(\C)C(OC)\C=C\C(C)(C)O)[C@@]1(C)CC[C@@H](OC(C)=O)[C@]2(C)C([O-])=O
Compound: globostellatic acid B
SMILES: [H][C@@]12CC[C@@]3(C)[C@@]([H])(CC(=O)\C3=C(C)/C=C/C=C(\C)C(OC)\C=C\C(C)(C)O)[C@@]1(C)CC[C@@H](OC(C)=O)[C@]2(C)C(O)=O
Compound: teduglutide
SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)CC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(O)=O)C(O)=O
Compound: globostellatate C(1-)
SMILES: [H][C@@]12CC[C@@]3(C)[C@@]([H])(CC(=O)\C3=C(C)/C=C/C=C(C)/C=C/C(OC)C(C)(C)O)[C@@]1(C)CC[C@@H](OC(C)=O)[C@]2(C)C([O-])=O
Compound: Reactive Red 6 hapten copper complex
SMILES: OS(=O)(=O)c1ccc2O[Cu]Oc3c(\N=N\c2c1)c(cc1c(c(Nc2ncnc(Nc4ccc5c6O[Cu]Oc7ccc(cc7\N=N\c6c(cc5c4S(O)(=O)=O)S(O)(=O)=O)S(O)(=O)=O)n2)ccc31)S(O)(=O)=O)S(O)(=O)=O
Compound: globostellatic acid C
SMILES: [H][C@@]12CC[C@@]3(C)[C@@]([H])(CC(=O)\C3=C(C)/C=C/C=C(C)/C=C/C(OC)C(C)(C)O)[C@@]1(C)CC[C@@H](OC(C)=O)[C@]2(C)C(O)=O
Compound: globostellatate D(1-)
SMILES: [H][C@@]12CC[C@@]3(C)[C@@]([H])(CC(=O)\C3=C(C)/C=C/C=C(C)/C=C/C(OC)C(C)(C)O)[C@@]1(C)CC[C@@H](O)[C@]2(C)C([O-])=O
Compound: globostellatic acid D
SMILES: [H][C@@]12CC[C@@]3(C)[C@@]([H])(CC(=O)\C3=C(C)/C=C/C=C(C)/C=C/C(OC)C(C)(C)O)[C@@]1(C)CC[C@@H](O)[C@]2(C)C(O)=O
Compound: pasireotide
SMILES: NCCCC[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](NC(=O)[C@@H]2C[C@H](CN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(OCc3ccccc3)cc2)NC1=O)OC(=O)NCCN)c1ccccc1
Compound: pasireotide aspartate
SMILES: N[C@@H](CC(O)=O)C(O)=O.N[C@@H](CC(O)=O)C(O)=O.NCCCC[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](NC(=O)[C@@H]2C[C@H](CN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(OCc3ccccc3)cc2)NC1=O)OC(=O)NCCN)c1ccccc1
Compound: pasireotide(2+)
SMILES: [NH3+]CCCC[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](NC(=O)[C@@H]2C[C@H](CN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(OCc3ccccc3)cc2)NC1=O)OC(=O)NCC[NH3+])c1ccccc1
Compound: cabozantinib
SMILES: COc1cc2nccc(Oc3ccc(NC(=O)C4(CC4)C(=O)Nc4ccc(F)cc4)cc3)c2cc1OC
Compound: alpha-Neup5Ac-(2->6)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc-(1->4)-D-GlcpNAc
SMILES: [H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]2CO)O[C@H]2[C@H](O)[C@@H](NC(C)=O)C(O)O[C@@H]2CO)[C@H](NC(C)=O)[C@@H](O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO
Compound: cabozantinib malate
SMILES: O[C@@H](CC(O)=O)C(O)=O.COc1cc2nccc(Oc3ccc(NC(=O)C4(CC4)C(=O)Nc4ccc(F)cc4)cc3)c2cc1OC
Compound: (11)C-choline chloride
SMILES: [N+](CCO)(C)(C)C.[Cl-]
Compound: (11)C-choline
SMILES: [N+](CCO)(C)(C)C
Compound: alogliptin
SMILES: Cn1c(=O)cc(N2CCC[C@@H](N)C2)n(Cc2ccccc2C#N)c1=O
Compound: alogliptin benzoate
SMILES: OC(=O)c1ccccc1.Cn1c(=O)cc(N2CCC[C@@H](N)C2)n(Cc2ccccc2C#N)c1=O
Compound: alogliptin(1+)
SMILES: Cn1c(=O)cc(N2CCC[C@@H]([NH3+])C2)n(Cc2ccccc2C#N)c1=O
Compound: alpha-Neup5Ac-(2->8)-alpha-Neup5Ac-(2->8)-Neup5Ac
SMILES: [H][C@]1(OC(O)(C[C@H](O)[C@H]1NC(C)=O)C(O)=O)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O1)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O1)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O
Compound: alpha-Neup5Ac-(2->8)-alpha-Neup5Ac-(2->8)-alpha-Neup5Ac
SMILES: [H][C@]1(O[C@](O)(C[C@H](O)[C@H]1NC(C)=O)C(O)=O)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O1)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O1)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O
Compound: guanosine-5'-phosphate-2',3'-cyclic phosphate
SMILES: [H][C@]12OP(O)(=O)O[C@@]1([H])[C@@H](O[C@@H]2COP(O)(O)=O)n1cnc2c1nc(N)[nH]c2=O
Compound: (22S)-22-hydroxycampest-4-en-3-one
SMILES: [H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)[C@@H](O)C[C@@H](C)C(C)C
Compound: (22S)-22-hydroxycampesterol
SMILES: [H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)[C@@H](O)C[C@@H](C)C(C)C
Compound: (R)-8-[(dimethylamino)methyl]-1-[3-(dimethylamino)propyl]-1,7,8,9-tetrahydrochromeno[5,6-d]imidazol-2-amine
SMILES: CN(C)CCCn1c(N)nc2ccc3OC[C@@H](CN(C)C)Cc3c12
Compound: 1-O-(alpha-D-galactopyranosyl)-N-pamitoylphytosphingosine
SMILES: CCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC
Compound: 2,6-diamino-2,3,6-trideoxy-alpha-D-glucose
SMILES: NC[C@H]1O[C@H](O)[C@H](N)C[C@@H]1O
Compound: 1-(3,6-di-O-sulfo-beta-D-galactosyl)-N-lauroylsphingosine
SMILES: CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@H]1O[C@H](COS(O)(=O)=O)[C@H](O)[C@H](OS(O)(=O)=O)[C@H]1O)NC(=O)CCCCCCCCCCC
Compound: alpha-Kdo-(2->4)-5,6-dehydro-alpha-Kdo-OAll
SMILES: [H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(O[C@@H]1C[C@@](OCC=C)(OC(=C1)[C@H](O)CO)C(O)=O)C(O)=O)[C@H](O)CO
Compound: 2,6-diamino-2,3,6-trideoxy-alpha-D-glucose(2+)
SMILES: [NH3+]C[C@H]1O[C@H](O)[C@H]([NH3+])C[C@@H]1O
Compound: (1S,2S,3R,5S)-3,5-diaminocyclohexane-1,2-diol
SMILES: N[C@H]1C[C@@H](N)[C@H](O)[C@@H](O)C1
Compound: O-(2-aminoethyl)-L-serine
SMILES: NCCOC[C@H](N)C(O)=O
Compound: (1S,2S,3R,5S)-3,5-diammoniocyclohexane-1,2-diol
SMILES: [NH3+][C@H]1C[C@@H]([NH3+])[C@H](O)[C@@H](O)C1
Compound: alpha-D-kanosamine
SMILES: N[C@@H]1[C@@H](O)[C@@H](O)O[C@H](CO)[C@H]1O
Compound: alpha-D-kanosamine(1+)
SMILES: [NH3+][C@@H]1[C@@H](O)[C@@H](O)O[C@H](CO)[C@H]1O
Compound: 6-chloroguanine
SMILES: Nc1nc(Cl)c2[nH]cnc2n1
Compound: roseoflavin
SMILES: CN(C)c1cc2n(C[C@H](O)[C@H](O)[C@H](O)CO)c3nc(=O)[nH]c(=O)c3nc2cc1C
Compound: 11-O-Demethylpradinone II
SMILES: Cc1cc2[C@H](O)[C@@H](O)c3c(O)c4C(=O)c5c(O)cc(O)cc5C(=O)c4c(O)c3-c2c(O)c1C(O)=O
Compound: methyl 5-aminolevulinate
SMILES: COC(=O)CCC(=O)CN
Compound: 6-O-(carboxymethyl)fluorescein ethyl ester
SMILES: CCOC(=O)c1ccccc1-c1c2ccc(OCC(O)=O)cc2oc2cc(=O)ccc12
Compound: englerin A
SMILES: [H][C@@]12CC[C@@H](C)[C@@]1([H])[C@H](OC(=O)\C=C\c1ccccc1)[C@@]1(C[C@@H](OC(=O)CO)[C@@]2(C)O1)C(C)C
Compound: sapintoxin D
SMILES: [H][C@@]12C=C(CO)C[C@]3(O)C(=O)C(C)=C[C@@]3([H])[C@@]1(O)[C@H](C)[C@@H](OC(=O)c1ccccc1NC)[C@]1(OC(C)=O)[C@@]2([H])C1(C)C
Compound: tetramethylrosamine chloride
SMILES: [Cl-].CN(C)c1ccc2c(-c3ccccc3)c3ccc(cc3oc2c1)=[N+](C)C
Compound: alpha-Neup5Ac-(2->8)-alpha-Neup5Ac-(2->8)-alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-Glcp
SMILES: [H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H](CO)[C@@H](O)[C@]1([H])O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H](CO)[C@@H](O)[C@]1([H])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](O)[C@H](O)O[C@@H]2CO)[C@@H]1O)C(O)=O)C(O)=O)C(O)=O)[C@H](O)[C@H](O)CO
Compound: alpha-Neup5Ac-(2->8)-alpha-Neup5Ac-(2->8)-alpha-Neup5Ac-(2->3)-[beta-D-GalpNAc-(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)(O[C@H](CO)[C@@H](O)[C@]1([H])O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H](CO)[C@@H](O)[C@]1([H])O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@@H]1[C@@H](O)[C@@H](O[C@H](CO)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)O[C@@H]1CO)C(O)=O)C(O)=O)C(O)=O)[C@H](O)[C@H](O)CO
Compound: 2-deoxystreptamine(1+)
SMILES: N[C@@H]1C[C@H]([NH3+])[C@@H](O)[C@H](O)[C@H]1O
Compound: 6-aminohexyl phosphate
SMILES: NCCCCCCOP(O)(O)=O
Compound: malachite green
SMILES: [Cl-].CN(C)c1ccc(cc1)C(c1ccccc1)=C1C=CC(C=C1)=[N+](C)C
Compound: hexaammineiridium(3+)
SMILES: [NH3+][Ir-3]([NH3+])([NH3+])([NH3+])([NH3+])[NH3+]
Compound: beta-L-idopyranose
SMILES: [C@@H]1(O)[C@H](O)[C@@H](O)[C@H](O)[C@@H](O1)CO
Compound: 2-fluoroadenine
SMILES: Nc1nc(F)nc2nc[nH]c12
Compound: oxythiamine(1+) pyrophosphate
SMILES: Cc1ncc(C[n+]2csc(CCOP(O)(=O)OP(O)(O)=O)c2C)c(O)n1
Compound: Dig-Cy5
SMILES: [H][C@]12CC[C@]3([H])[C@]([H])(C[C@@H](O)[C@]4(C)[C@]([H])(CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)OCC(=O)NCCNC(=O)CCCCCN1c2ccc(cc2C(C)(C)\C1=C\C=C\C=C\C1N(CC)c2ccc(cc2C1(C)C)S(O)(=O)=O)S(O)(=O)=O
Compound: N-Amidino-L-glutamate
SMILES: NC(=N)N[C@@H](CCC(O)=O)C(O)=O
Compound: beta-Neup5Gc-(2->6)-beta-D-Galp-(1->4)-D-GlcpNAc
SMILES: [H][C@]1(O[C@](C[C@H](O)[C@H]1NC(=O)CO)(OC[C@H]1O[C@@H](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)C(O)=O)[C@H](O)[C@H](O)CO
Compound: alpha-Neup5Gc-(2->3)-beta-D-Galp-(1->3)-beta-D-GlcNAcp
SMILES: [H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(=O)CO)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]2NC(C)=O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO
Compound: alpha-Neup5Gc-(2->3)-beta-D-Galp-(1->3)-[alpha-L-Fucp-(1->4)]-beta-D-GlcNAcp
SMILES: [H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(=O)CO)(O[C@H]1[C@@H](O)[C@@H](CO)O[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](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO
Compound: alpha-Neup5Gc-(2->3)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcNAcp
SMILES: [H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(=O)CO)(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](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: alpha-Neup5Gc-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcNAcp
SMILES: [H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(=O)CO)(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](O)O[C@@H]2CO)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO
Compound: alpha-Neup5Gc-(2->3)-beta-D-Galp-(1->4)-beta-D-Glcp
SMILES: [H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(=O)CO)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO
Compound: alpha-Neup5Gc-(2->6)-alpha-D-GalpNAc
SMILES: [H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(=O)CO)(OC[C@H]1O[C@H](O)[C@H](NC(C)=O)[C@@H](O)[C@H]1O)C(O)=O)[C@H](O)[C@H](O)CO
Compound: alpha-Neup5Gc-(2->6)-beta-D-Galp-(1->4)-beta-D-GlcpNAc
SMILES: [H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(=O)CO)(OC[C@H]1O[C@@H](O[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)C(O)=O)[C@H](O)[C@H](O)CO
Compound: alpha-Neup5,9Ac2-(2->6)-beta-D-Galp-(1->3)-beta-D-GlcpNAc
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](CO)O[C@@H](O)[C@@H]2NC(C)=O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)COC(C)=O
Compound: alpha-Neup5,9Ac2-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc
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](O)O[C@@H]2CO)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)COC(C)=O
Compound: 5-azacytosine
SMILES: Nc1ncnc(=O)[nH]1
Compound: acetoguanamine
SMILES: Cc1nc(N)nc(N)n1
Compound: halistanol sulfate F(3-)
SMILES: [H][C@@]1(CC[C@@]2([H])[C@]3([H])C[C@H](OS([O-])(=O)=O)[C@@]4([H])C[C@H](OS([O-])(=O)=O)[C@H](C[C@]4(C)[C@@]3([H])CC[C@]12C)OS([O-])(=O)=O)[C@H](C)CCC(C)C(C)(C)CC
Compound: halistanol sulfonic acid F
SMILES: [H][C@@]1(CC[C@@]2([H])[C@]3([H])C[C@H](OS(O)(=O)=O)[C@@]4([H])C[C@H](OS(O)(=O)=O)[C@H](C[C@]4(C)[C@@]3([H])CC[C@]12C)OS(O)(=O)=O)[C@H](C)CCC(C)C(C)(C)CC
Compound: halistanol sulfate G(3-)
SMILES: [H][C@@]1(CC[C@@]2([H])[C@]3([H])C[C@H](OS([O-])(=O)=O)[C@@]4([H])C[C@H](OS([O-])(=O)=O)[C@H](C[C@]4(C)[C@@]3([H])CC[C@]12C)OS([O-])(=O)=O)[C@H](C)CC[C@H](C)C(C)C
Compound: halistanol sulfonic acid G
SMILES: [H][C@@]1(CC[C@@]2([H])[C@]3([H])C[C@H](OS(O)(=O)=O)[C@@]4([H])C[C@H](OS(O)(=O)=O)[C@H](C[C@]4(C)[C@@]3([H])CC[C@]12C)OS(O)(=O)=O)[C@H](C)CC[C@H](C)C(C)C
Compound: 6-bromoharminium(1+)
SMILES: COc1cc2[nH]c3c(C)[nH+]ccc3c2cc1Br
Compound: 6-bromoharmine
SMILES: COc1cc2[nH]c3c(C)nccc3c2cc1Br
Compound: Dnp-Thr-Gln
SMILES: CC(O)[C@H](Nc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O)C(=O)N[C@@H](CCC(N)=O)C(O)=O
Compound: N,O-(Dnp)2-Tyr-Gln
SMILES: NC(=O)CC[C@H](NC(=O)[C@H](Cc1ccc(Oc2ccc(cc2[N+]([O-])=O)[N+]([O-])=O)cc1)Nc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O)C(O)=O
Compound: Dnp-Asn-Gln
SMILES: NC(=O)CC[C@H](NC(=O)[C@H](CC(N)=O)Nc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O)C(O)=O
Compound: Dnp-Gln
SMILES: NC(=O)CC[C@H](Nc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O)C(O)=O
Compound: Dnp-Trp-Gln
SMILES: NC(=O)CC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)Nc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O)C(O)=O
Compound: Dnp-Sar-Gln
SMILES: CN(CC(=O)N[C@@H](CCC(N)=O)C(O)=O)c1ccc(cc1[N+]([O-])=O)[N+]([O-])=O
Compound: N(alpha),N(tele)-(Dnp)2-His-Gln
SMILES: NC(=O)CC[C@H](NC(=O)[C@H](Cc1cn(cn1)-c1ccc(cc1[N+]([O-])=O)[N+]([O-])=O)Nc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O)C(O)=O
Compound: N(6)-Dnp-Lys-NH2
SMILES: N[C@@H](CCCCNc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O)C(N)=O
Compound: Dnp-Pro-Gln
SMILES: NC(=O)CC[C@H](NC(=O)[C@@H]1CCCN1c1ccc(cc1[N+]([O-])=O)[N+]([O-])=O)C(O)=O
Compound: Dnp-Nor-Gln
SMILES: CCC[C@H](Nc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O)C(=O)N[C@@H](CCC(N)=O)C(O)=O
Compound: Tnp-Gln
SMILES: NC(=O)CC[C@H](Nc1c(cc(cc1[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O)C(O)=O
Compound: Phe(4-NO2)-Gln
SMILES: CC(=O)N[C@@H](Cc1ccc(cc1)[N+]([O-])=O)C(=O)N[C@@H](CCC(N)=O)C(O)=O
Compound: fluorescein-DNP hapten
SMILES: N[C@@H](CCCCNC(=S)Nc1ccc(c(c1)C(O)=O)-c1c2ccc(O)cc2oc2cc(=O)ccc12)C(=O)N[C@@H](CCC(O)=O)C(=O)NCCCC[C@H](NC(=O)CCOCCOCC(=O)NC[C@H](Nc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O)C(O)=O)C(N)=O
Compound: 4-[4-(dimethylamino)styryl]-N-methylpyridinium
SMILES: CN(C)c1ccc(cc1)\C=C\c1cc[n+](C)cc1
Compound: alpha-Neup5Ac-(2->3)-beta-D-Galp6S-(1->4)-beta-D-GlcpNAc
SMILES: [H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](COS(O)(=O)=O)O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](O)O[C@@H]2CO)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO
Compound: alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-D-GalpNAc
SMILES: [C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@@H]2O[C@@H]([C@@H]([C@@H]([C@H]2O)O[C@]3(O[C@]([C@@H]([C@H](C3)O)NC(C)=O)([C@@H]([C@@H](CO)O)O)[H])C(O)=O)O)CO)O)NC(C)=O)O[C@@H]4[C@H](C(O[C@@H]([C@@H]4O)CO)O)NC(C)=O
Compound: Ins-1-P-Cer(d18:0/14:0)(1-)
SMILES: CCCCCCCCCCCCCCC[C@@H](O)[C@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCC
Compound: Ins-1-P-Cer(d18:0/16:0)(1-)
SMILES: CCCCCCCCCCCCCCC[C@@H](O)[C@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCC
Compound: Ins-1-P-Cer(d18:0/18:0)(1-)
SMILES: CCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC
Compound: Ins-1-P-Cer(d18:0/20:0)(1-)
SMILES: CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC
Compound: Ins-1-P-Cer(d18:0/22:0)(1-)
SMILES: CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC
Compound: Ins-1-P-Cer(d18:0/28:0)(1-)
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC
Compound: Ins-1-P-Cer(d18:0/30:0)(1-)
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC
Compound: Ins-1-P-Cer(d20:0/14:0)(1-)
SMILES: CCCCCCCCCCCCCCCCC[C@@H](O)[C@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCC
Compound: Ins-1-P-Cer(d20:0/16:0)(1-)
SMILES: CCCCCCCCCCCCCCCCC[C@@H](O)[C@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCC
Compound: Ins-1-P-Cer(d20:0/18:0)(1-)
SMILES: CCCCCCCCCCCCCCCCC[C@@H](O)[C@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCCCC
Compound: Ins-1-P-Cer(d20:0/20:0)(1-)
SMILES: CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCCCC
Compound: Ins-1-P-Cer(d20:0/22:0)(1-)
SMILES: CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCCCC
Compound: Ins-1-P-Cer(d20:0/24:0)(1-)
SMILES: CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCCCC
Compound: Ins-1-P-Cer(d20:0/26:0)(1-)
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCCCC
Compound: Ins-1-P-Cer(d20:0/28:0)(1-)
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCCCC
Compound: Ins-1-P-Cer(d20:0/30:0)(1-)
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCCCC
Compound: (3S,4S)-3-hydroxy-4-methyloctanoic acid
SMILES: CCCC[C@H](C)[C@@H](O)CC(O)=O
Compound: temozolomide
SMILES: Cn1nnc2c(ncn2c1=O)C(N)=O
Compound: levobunolol(1+)
SMILES: CC(C)(C)[NH2+]C[C@H](O)COc1cccc2C(=O)CCCc12
Compound: MTIC
SMILES: CNN=Nc1[nH]cnc1C(N)=O
Compound: hypoxanthine 3-N-oxide
SMILES: N1C2=C(N=C1)C(N=CN2O)=O
Compound: coumestan
SMILES: O=c1oc2ccccc2c2oc3ccccc3c12
Compound: HS44
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CN[C@H]1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC
Compound: (R)-noradrenaline(1+)
SMILES: C=1(C=CC(=CC1O)[C@H](C[NH3+])O)O
Compound: 1-elaidoyl-sn-glycero-3-phosphocholine
SMILES: [H][C@@](O)(COC(=O)CCCCCCC\C=C\CCCCCCCC)COP([O-])(=O)OCC[N+](C)(C)C
Compound: rhizoxin
SMILES: [H][C@]12CC(=O)O[C@]([H])(C1)[C@H](C)\C=C\[C@@]1([H])O[C@]1(C)[C@@H](O)C[C@]([H])(OC(=O)[C@]1([H])O[C@@]1([H])C2)[C@H](C)[C@@H](OC)C(\C)=C\C=C\C(C)=C\c1coc(C)n1
Compound: alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc
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](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]2NC(C)=O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO
Compound: alpha-Neup5Ac-(2->3)-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: [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](NC(C)=O)[C@@H](O[C@H](CO)[C@H]2O[C@@H]2O[C@@H](C)[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](NC(C)=O)[C@H](O)O[C@H](CO)[C@H]3O[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)[C@@H]2O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO
Compound: 15-ketoprostaglandin F1alpha
SMILES: CCCCCC(=O)\C=C\[C@H]1[C@H](O)C[C@H](O)[C@@H]1CCCCCCC(O)=O
Compound: alpha-Neup5Ac-(2->3)-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: [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](NC(C)=O)[C@@H](O[C@H](CO)[C@H]2O[C@@H]2O[C@@H](C)[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](CO)O[C@@H](O)[C@H](NC(C)=O)[C@H]3O[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)[C@@H]2O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO
Compound: 6,15-diketo,13,14-dihydroprostaglandin F1alpha
SMILES: CCCCCC(=O)\C=C\[C@H]1[C@H](O)C[C@H](O)[C@@H]1CC(=O)CCCCC(O)=O
Compound: gibberellin A13
SMILES: [H][C@@]12CC[C@@H]3C[C@]1(CC3=C)[C@@H](C(O)=O)[C@]1([H])[C@@](C)([C@@H](O)CC[C@@]21C(O)=O)C(O)=O
Compound: alpha-Neup5Ac-(2->6)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-GalpNAc
SMILES: [H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]2CO)O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O)[C@@H]2NC(C)=O)[C@H](O)[C@@H](O)[C@H]1O)C(O)=O)[C@H](O)[C@H](O)CO
Compound: gibberellin A25
SMILES: [H][C@@]12CC[C@@H]3C[C@]1(CC3=C)[C@@H](C(O)=O)[C@]1([H])[C@@](C)(CCC[C@@]21C(O)=O)C(O)=O
Compound: guanadrel(1+)
SMILES: NC(=[NH2+])NCC1COC2(CCCCC2)O1
Compound: 13,14-dihydro-15-ketoprostaglandin D2
SMILES: CCCCCC(=O)CC[C@@H]1[C@@H](C\C=C/CCCC(O)=O)[C@@H](O)CC1=O
Compound: N-benzyl-9-(alpha-D-glucosyl)adenine
SMILES: OC[C@H]1O[C@@H]([C@H](O)[C@@H](O)[C@@H]1O)n1cnc2c(NCc3ccccc3)ncnc12
Compound: tetranor-12R-HETE
SMILES: CCCCC\C=C/C[C@@H](O)\C=C\C=C/CCC(O)=O
Compound: 11-HETE
SMILES: CCCCC\C=C/C=C/C(O)C\C=C/C\C=C/CCCC(O)=O
Compound: 9-(alpha-D-glucosyl)-cis-zeatin
SMILES: C\C(CO)=C\CNc1ncnc2n(cnc12)[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
Compound: (4Z,7Z,10Z,14E,16Z,19Z)-13-hydroxydocosahexaenoic acid
SMILES: C(C(O)=O)C/C=C\C/C=C\C/C=C\CC(/C=C/C=C\C/C=C\CC)O
Compound: 9-(alpha-D-glucosyl)-trans-zeatin
SMILES: C\C(CO)=C/CNc1ncnc2n(cnc12)[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
Compound: 8-HDoHE
SMILES: CC\C=C/C\C=C/C\C=C/C\C=C/CC(O)\C=C\C=C/CCC(O)=O
Compound: papulacandin A
SMILES: CCCCC\C=C\C=C\C(=O)OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@]3(OCc4cc(O)cc(O)c34)[C@H](O)[C@H]2OC(=O)\C=C\C=C\C[C@H](O)C(\C)=C\C=C\CC[C@@H](C)CC)[C@H](O)[C@@H](O)[C@H]1O
Compound: 9-(alpha-D-glucosyl)dihydrozeatin
SMILES: CC(CO)CCNc1ncnc2n(cnc12)[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
Compound: 16-HDoHE
SMILES: CC\C=C/C=C/C(O)C\C=C/C\C=C/C\C=C/C\C=C/CCC(O)=O
Compound: (2E,4E)-deca-2,4-dienoic acid
SMILES: C(=C/CCCCC)\C=C\C(O)=O
Compound: 20-HDoHE
SMILES: CCC(O)\C=C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(O)=O
Compound: 9-(alpha-D-glucosyl)-N(6)-isopentenyladenine
SMILES: CC(C)=CCNc1ncnc2n(cnc12)[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
Compound: alpha-Neup5Ac-(2->6)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->3)-beta-D-GlcpNAc
SMILES: [H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]2CO)O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]3NC(C)=O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O)C(O)=O)[C@H](O)[C@H](O)CO
Compound: taraxastane
SMILES: [H][C@]12CC[C@]3([H])[C@@]4(C)CCCC(C)(C)[C@]4([H])CC[C@@]3(C)[C@]1(C)CC[C@@]1(C)CC[C@H](C)[C@@H](C)[C@]21[H]
Compound: alpha-Neup5Ac-(2->6)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc
SMILES: [H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]2CO)O[C@H]2[C@@H](O)[C@@H](CO)O[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](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]2O)[C@H](O)[C@@H](O)[C@H]1O)C(O)=O)[C@H](O)[C@H](O)CO
Compound: 9-(alpha-D-glucosyl)kinetin
SMILES: OC[C@H]1O[C@@H]([C@H](O)[C@@H](O)[C@@H]1O)n1cnc2c(NCc3ccco3)ncnc12
Compound: alpha-Neup5Ac-(2->8)-alpha-Neup5Ac-(2->8)-alpha-Neup5Ac-(2->8)-alpha-Neup5Ac-(2->3)-[beta-D-GalpNAc-(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)(O[C@H](CO)[C@@H](O)[C@]1([H])O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H](CO)[C@@H](O)[C@]1([H])O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H](CO)[C@@H](O)[C@]1([H])O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@@H]1[C@@H](O)[C@@H](O[C@H](CO)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)O[C@@H]1CO)C(O)=O)C(O)=O)C(O)=O)C(O)=O)[C@H](O)[C@H](O)CO
Compound: papulacandin C
SMILES: CC[C@H](C)CC\C=C\C=C(/C)[C@@H](O)C\C=C\C=C\C(=O)O[C@@H]1[C@@H](O)[C@@]2(OCc3cc(O)cc(O)c23)O[C@H](CO)[C@H]1O[C@@H]1O[C@H](COC(=O)\C=C\C=C\C=C\C(O)CC)[C@H](O)[C@H](O)[C@H]1O
Compound: (4Z,8E,10Z,13Z,16Z,19Z)-7-hydroxydocosahexaenoic acid
SMILES: C(C(O)=O)C/C=C\CC(/C=C/C=C\C/C=C\C/C=C\C/C=C\CC)O
Compound: 4-HDoHE
SMILES: CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C=C/C(O)CCC(O)=O
Compound: 9-HOTrE
SMILES: CC\C=C/C\C=C/C=C/C(O)CCCCCCCC(O)=O
Compound: N-glycoloyl-beta-D-glucosamine
SMILES: OC[C@H]1O[C@@H](O)[C@H](NC(=O)CO)[C@@H](O)[C@@H]1O
Compound: 15-HEPE
SMILES: C(\CC)=C\CC(/C=C/C=C\C/C=C\C/C=C\CCCC(=O)O)O