mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>COC1=CC=CC2=NC3=C(C=CC=C3OC)N=C12</smiles> is A member of the class of phenazines that is phenazine substituted by methoxy groups at positions 1 and 6. It is a bacterial metabolite found in Streptomyces thioluteus. It has the role of bacterial metabolite. Its functional parent is 1,6-dihydroxyphenazine. It is also related to or classified as aromatic ether, phenazines, diether.
The molecule <smiles>CC(=O)N[C@H]([C@H]([C@@H]([C@@H](CO)O)O)O)C(=O)O</smiles> is the N-acetyl derivative of D-glucosaminic acid. It derives from a D-gluconic acid. It is a conjugate acid of a N-acetyl-D-glucosaminate.
The molecule <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)C1=CC=CC(O)C1O</smiles> is an acyl-CoA(4-) that is the tetraanion of 2,3-dihydroxy-2,3-dihydrobenzoyl-CoA arising from deprotonation of the phosphate and diphosphate functions; major species at pH 7.3. It is also related to or classified as acyl-CoA(4-) .
The molecule <smiles>CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1</smiles> is amprenavir. It has the role of HIV protease inhibitor. It has the role of antiviral drug.  It is also related to or classified as sulfonamide . It is also related to or classified as carbamate ester, tetrahydrofuryl ester.
The molecule <smiles>COc1ccc-2c(OCc3c-2oc2c4C=CC(C)(C)Oc4c(O)cc32)c1</smiles> is A member of the class of coumestans that is 9,10-dihydro-6H-[1]benzofuro[3,2-c]chromene substituted by a methoxy group at position 3, a hydroxy group at position 8 and a 6,6-dimethyl-3,6-dihydro-2H-pyran ring fused across positions 9 and 10. Isolated from the roots of Lespedeza floribunda, it acts as a melanin synthesis inhibitor. It has the role of metabolite. It has the role of melanin synthesis inhibitor. It is also related to or classified as phenols .  It is also related to or classified as coumestans . It is also related to or classified as aromatic ether.
The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3CC3)C(=O)N(C[C@@H]1OC)C)C)CC4=CN=CN=C4</smiles> is N-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(5-pyrimidinylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@@H](C(=O)OC(C)C)N[P@](=O)(OC[C@@H]1[C@H]([C@@]([C@@H](O1)N2C=CC(=O)NC2=O)(C)F)O)OC3=CC=CC=C3</smiles> is a nucleotide conjugate that is used in combination with ledipasvir (under the trade name Harvoni) for the treatment of chronic hepatitis C genotype 1 infection. It has a role as a prodrug, an antiviral drug and a hepatitis C protease inhibitor. It is a L-alanyl ester, a phosphoramidate ester, a nucleotide conjugate, an organofluorine compound and an isopropyl ester. It derives from a uridine 5'-monophosphate.
The molecule <smiles>C[C@@H](C#CC1=CC=C(C=C1)[C@@H]2[C@H]3CN(CCCCN3[C@H]2CO)C(=O)NC4=CC=CC=C4)O</smiles> is (8S,9R,10R)-9-[4-[(3S)-3-hydroxybut-1-ynyl]phenyl]-10-(hydroxymethyl)-N-phenyl-1,6-diazabicyclo[6.2.0]decane-6-carboxamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CC(=O)N[C@@H](CCC=O)C(=O)[O-]</smiles> is an alpha-amino-acid anion. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 2-acetamido-5-oxopentanoic acid.
The molecule <smiles>COC1=CC(=O)c2ccccc2C1=O</smiles> is A naphthoquinone that is naphthalene-1,4-dione substituted by a methoxy group at position 2. It has been isolated from the roots of Rubia yunnanensis. It has the role of metabolite. It has the role of antimicrobial agent. It has the role of plant metabolite.  It is also related to or classified as enol ether . It is also related to or classified as 1,4-naphthoquinones.
The molecule <smiles>C1[C@@H]([C@H](OC2=C1C(=CC(=C2[C@H]3[C@@H]([C@H](OC4=C(C(=CC(=C34)O)O)[C@H]5[C@@H]([C@H](OC6=CC(=CC(=C56)O)O)C7=CC(=C(C=C7)O)O)O)C8=CC(=C(C=C8)O)O)O)O)O)C9=CC(=C(C=C9)O)O)O</smiles> is a proanthocyanidin consisting of three (+)-catechin trimer joined by two successive (4alpha->8)-linkages. It has a role as a metabolite and an antioxidant. It is a hydroxyflavan, a proanthocyanidin and a polyphenol. It derives from a (+)-catechin.
The molecule <smiles>C[C@H](CCC=C(C)C)[C@H]1CC[C@@H]2[C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4C(=O)O)O)C)C</smiles> is a steroid acid, the 4-carboxy derivative of zymosterol. It is a steroid acid, a 3beta-sterol and a monocarboxylic acid. It derives from a zymosterol. It is a conjugate acid of a 4-carboxyzymosterol(1-).
The molecule <smiles>[H][C@@]12COc3cc(O)ccc3[C@]1([H])Oc1c(CC=C(C)C)c(O)c(C)cc21</smiles> is A member of the class of pterocarpans that is (6aR,11aR)-pterocarpan substituted by hydroxy groups at positions 3 and 9, a methyl group at position 8 and a prenyl group at position 10. Isolated from the roots of Lespedeza floribunda, it acts as a melanin synthesis inhibitor. It has the role of melanin synthesis inhibitor. It has the role of plant metabolite. It is also related to or classified as pterocarpans . It is also related to or classified as phenols .
The molecule <smiles>C(=C\\C(=O)[O-])\\C(=O)NC=O</smiles> is the conjugate base of N-formylmaleamic acid arising from deprotonation of the carboxy group. It derives from a maleamate. It is a conjugate base of a N-formylmaleamic acid.
The molecule <smiles>CCCCCCCCC(/C=C/CCCCCCC(=O)[O-])OO</smiles> is a hydroperoxy fatty acid anion resulting from the deprotonation of the carboxy group of 10-hydroperoxy-8E-octadecenoic acid. The major species at pH 7.3. It is a hydroperoxy fatty acid anion and a hydroperoxyoctadecenoate. It is a conjugate base of a 10-hydroperoxy-8E-octadecenoic acid.
The molecule <smiles>CCCCCCCCCCCCCCCC[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](COC(=O)[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)[C@H](O)CCCCCCCCCCCCCCC)[C@@H](O)[C@H](O)[C@H]2OS([O-])(=O)=O)[C@H](OC(=O)CCCCCCCCCCCCCCC)[C@@H](OC(=O)[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)[C@H](O)CCCCCCCCCCCCCCC)[C@@H]1O</smiles> is the conjugate base of sulfolipid-1 arising from deprotonation of the sulfate OH group. Its functional parent is alpha,alpha-trehalose. It is also related to or classified as organosulfate oxoanion . It is also related to or classified as trehalose sulfate, polyacyl alpha,alpha-trehalose derivative.
The molecule <smiles>CC1=CC(=C(C2=CC(=C(C=C2)N)S(=O)(=O)[O-])C3=CC(=C(C=C3)N)S(=O)(=O)[O-])C=C(C1=[NH2+])S(=O)(=O)[O-]</smiles> is an organosulfonate oxoanion obtained by the removal of two protons from 2-amino-5-[(4-amino-3-sulfophenyl)(4-imino-3-sulfocyclohexa-2,5-dien-1-ylidene)methyl]-3-methylbenzene-1-sulfonic acid (the free acid form of the biological stain 'acid fuchsin'). It is a conjugate base of an acid fuchsin (free acid form).
The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](COC(C)=O)O[C@H]2Oc2cc3C(=O)c4cc(O)ccc4C(=O)c3c(O)c2C)[C@H](O)[C@H](O)[C@H]1O</smiles> is A disaccharide derivative that is 1,3,6-trihydroxy-2-methyl-9,10-anthraquinone attached to a (6'-O-acetyl)-alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranosyl residue at position 3 via a glycosidic linkage. It has been isolated from the roots of Rubia yunnanensis. It has the role of antineoplastic agent. It has the role of plant metabolite. Its functional parent is 1,3,6-trihydroxy-2-methyl-9,10-anthraquinone. It is also related to or classified as dihydroxyanthraquinone . It is also related to or classified as acetate ester . It is also related to or classified as disaccharide derivative.
The molecule <smiles>CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@@H](CN([C@H](CO2)C)C(=O)COC)C)OC)C</smiles> is N-[(5S,6R,9S)-5-methoxy-8-(2-methoxy-1-oxoethyl)-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(C)CC#CC1=CC=C(C=C1)[C@@H]2[C@@H]3CN(CC(=O)N3[C@H]2CO)C(=O)NC4=C(C=CC(=C4)F)F</smiles> is (6R,7R,8R)-N-(2,5-difluorophenyl)-8-(hydroxymethyl)-7-[4-(4-methylpent-1-ynyl)phenyl]-2-oxo-1,4-diazabicyclo[4.2.0]octane-4-carboxamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>[O-]C(=O)\C=C/C=C\C([O-])=O</smiles> is A muconate that is the conjugate base of (2Z,4Z)-5-carboxypenta-2,4-dienoate. It has the role of bacterial xenobiotic metabolite. It is also related to or classified as muconate .
The molecule <smiles>[H][C@@]12COc3cc(OC)ccc3[C@]1([H])Oc1c(CC=C(C)C)c(OC)c(O)cc21</smiles> is A member of the class of pterocarpans that is (6aR,11aR)-pterocarpan substituted by a hydroxy group at position 8, methoxy groups at positions 3 and 9 and a prenyl group at position 10. Isolated from the roots of Lespedeza floribunda, it acts as a melanin synthesis inhibitor. It has the role of melanin synthesis inhibitor. It has the role of plant metabolite. It is also related to or classified as pterocarpans . It is also related to or classified as phenols . It is also related to or classified as aromatic ether.
The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CN(C=N3)C)C(=O)N(C[C@@H]1OC)C)C)CCC(F)(F)F</smiles> is N-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(3,3,3-trifluoropropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1-methyl-4-imidazolesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@@H](/C=C/CCCCCCCCCCCCC)O</smiles> is a sphingomyelin d18:1 in which the acyl group specified is heptadecanoyl. It has a role as a mouse metabolite. It is a sphingomyelin d18:1 and a sphingomyelin 35:1. It derives from a heptadecanoic acid.
The molecule <smiles>OCc1cc2C(=O)c3ccccc3C(=O)c2cc1O</smiles> is A monohydroxyanthraquinone that is 9,10-anthraquinone substituted by a hydroxy group at position 2 and a hydroxymethyl group at position 3. It has been isolated from the roots of Rubia yunnanensis. It has the role of antineoplastic agent. It has the role of plant metabolite. It is also related to or classified as primary alcohol . It is also related to or classified as monohydroxyanthraquinone.
The molecule <smiles>CC(C)CCCC(C)CCCC(C)CCCC(C)C</smiles> is a norterpene that is an acyclic saturated hydrocarbon derived from phytane by loss of its C-16 terminal methyl group. It has a role as a biomarker and an immunological adjuvant. It is a norterpene and a long-chain alkane.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC([O-])=O</smiles> is the conjugate base of cerotic acid. It has the role of Saccharomyces cerevisiae metabolite. It has the role of human metabolite. It is also related to or classified as very long-chain fatty acid anion . It is also related to or classified as omega-methyl fatty acid anion . It is also related to or classified as fatty acid anion 26:0 .
The molecule <smiles>OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)[C@H]1O</smiles> is A 6-phospho-beta-D-glucosyl-(1->4)-D-glucose in which the anomeric centre at the reducing end has beta-configuration. Its functional parent is beta-cellobiose. It is also related to or classified as 6-phospho-beta-D-glucosyl-(1->4)-D-glucose .
The molecule <smiles>[CH3-].CC1=CC2=C(C=C1C)N(C=N2)[C@@H]3[C@@H]([C@@H]([C@H](O3)CO)OP(=O)([O-])O[C@H](C)CNC(=O)CC[C@@]\\4([C@H]([C@@H]5[C@]6([C@@]([C@@H](C(=N6)/C(=C\\7/[C@@]([C@@H](C(=N7)/C=C\\8/C([C@@H](C(=N8)/C(=C4\\[N-]5)/C)CCC(=O)N)(C)C)CCC(=O)N)(C)CC(=O)N)/C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O.[Co]</smiles> is an alkylcob(III)alamin and a member of cobalamins. It has a role as a mouse metabolite, a cofactor and a human metabolite.
The molecule <smiles>[H][C@@]12COc3c(CC=C(C)C)c(O)ccc3[C@]1([H])Oc1c(CC=C(C)C)c(O)c(C)cc21</smiles> is A member of the class of pterocarpans that is (6aR,11aR)-pterocarpan substituted by hydroxy groups at positions 3 and 9, a methyl group at position 8 and prenyl groups at positions 4 and 10. Isolated from the roots of Lespedeza floribunda, it acts as a melanin synthesis inhibitor. It has the role of melanin synthesis inhibitor. It has the role of plant metabolite. It is also related to or classified as pterocarpans . It is also related to or classified as phenols .
The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O</smiles> is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (19Z,22Z,25Z,28Z,31Z)-tetratriacontapentaenoic acid. It is an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It derives from a (19Z,22Z,25Z,28Z,31Z)-tetratriacontapentaenoic acid. It is a conjugate acid of a (19Z,22Z,25Z,28Z,31Z)-tetratriacontapentaenoyl-CoA(4-).
The molecule <smiles>CC[C@@H](C)[C@H]1C(=O)N[C@@H]2CSSC[C@@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC2=O)CO)CC(C)C)CC3=CC=C(C=C3)O)CCC(=O)N)CC(C)C)CCC(=O)O)CC(=O)N)CC4=CC=C(C=C4)O)C(=O)N[C@@H](CC(=O)N)C(=O)O)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC5=CC=CC=C5)C(=O)N[C@@H](CC6=CC=CC=C6)C(=O)N[C@@H](CC7=CC=C(C=C7)O)C(=O)N[C@@H]([C@H](C)O)C(=O)N8CCC[C@H]8C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@H](C)O)C(=O)O)C(C)C)CC(C)C)CC9=CC=C(C=C9)O)CC(C)C)C)CCC(=O)O)C(C)C)CC(C)C)CC2=CNC=N2)CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC2=CNC=N2)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](C(=O)N)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC2=CC=CC=C2)N)C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CO)[C@H](C)O)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@H](C)CC)NC(=O)CN</smiles> is an insulin that is produced in the pancreas and involved in regulating the metabolism of carbohydrates (particularly glucose) and fats. Commonly thought of as a protein, it consists of two peptide chains, one containing 21 amino acid residues and the other containing 30; the chains are joined together by 2 disulfide bonds. Recombinant insulin is identical to human insulin, but is synthesised by inserting the human insulin gene into E. coli, which then produces insulin for human use. It is used in the treatment of type I and type II diabetes. It has a role as a hypoglycemic agent.
The molecule <smiles>C/C=C(\\C)/C(=O)O[C@H]1[C@@]2(C[C@@]3([C@]1([C@H](C4=C5[C@H](C(=O)O[C@H]([C@@]5(CC[C@@H]4[C@@]3([C@H]2CC(=O)OC)C)C)C6=COC=C6)O)OC(=O)C)OC(=O)C)OC(=O)C)C</smiles> is a limonoid with a phragmalin skeleton isolated from the leaves of Trichilia connaroides. It has a role as a plant metabolite. It is a delta-lactone, an acetate ester, a bridged compound, a member of furans, a limonoid, an organic heteropentacyclic compound, an enoate ester and a methyl ester. It derives from a tiglic acid.
The molecule <smiles>C1CC1CC(=O)N2[C@@H]([C@H](C23CN(C3)C(=O)C4CCOCC4)C5=CC=CC=C5)CO</smiles> is 2-cyclopropyl-1-[(2S,3R)-2-(hydroxymethyl)-6-[4-oxanyl(oxo)methyl]-3-phenyl-1,6-diazaspiro[3.3]heptan-1-yl]ethanone. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CC(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-]</smiles> is an N-acyl-L-alpha-amino acid anion resulting from deprotonation of both carboxy groups of N-acetyl-L-glutamic acid. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a N-acyl-L-alpha-amino acid anion and a dicarboxylic acid dianion. It derives from a L-glutamate(2-). It is a conjugate base of a N-acetyl-L-glutamate(1-).
The molecule <smiles>Cc1c(O)cc2C(=O)c3cc(O)ccc3C(=O)c2c1O</smiles> is A trihydroxyanthraquinone that is 9,10-anthraquinone substituted by hydroxy groups at positions 1, 3 and 6 and a methyl group at position 2. It has been isolated from the roots of Rubia yunnanensis. It has the role of plant metabolite. It is also related to or classified as trihydroxyanthraquinone.
The molecule <smiles>[C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)SC(=NOS([O-])(=O)=O)C[C@@H](C=C)O</smiles> is A xi-progoitrin(1-) that is the conjugate base of epi-progoitrin. It is also related to or classified as xi-progoitrin(1-) .
The molecule <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=C/CC(O)=O</smiles> is cis-3,4-didehydroadipoyl-CoA. Its functional parent is adipoyl-CoA. It is a conjugate acid of cis-3,4-didehydroadipoyl-CoA(5-).  It is also related to or classified as cis-3-enoyl-CoA . It is also related to or classified as monounsaturated fatty acyl-CoA.
The molecule <smiles>S1S[C@H](C2=C(O)C(OC)=C(OC)C=C2)[C@@H]3C(N4[C@]1(C(=O)N3C)C[C@]56O[C@H]5C=C[C@H]([C@@H]6O4)O)=O</smiles> is FA-2097. It is also related to or classified as phenols . It is also related to or classified as methoxybenzenes.
The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3=CC(=CC=C3)F)C(=O)N(C[C@H]1OC)C)C)CC4CC4</smiles> is N-[(5S,6S,9S)-8-(cyclopropylmethyl)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-fluorobenzamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[H][C@@]12COc3cc(O)c(CC=C(C)C)c(OC)c3[C@]1([H])Oc1c(CC=C(C)C)c(OC)c(O)cc21</smiles> is A member of the class of pterocarpans that is (6aR,11aR)-pterocarpan substituted by hydroxy groups at positions 3 and 8, methoxy groups at positions 1 and 9 and prenyl groups at positions 2 and 10. Isolated from the roots of Lespedeza floribunda, it acts as a melanin synthesis inhibitor. It has the role of melanin synthesis inhibitor. It has the role of plant metabolite. It is also related to or classified as pterocarpans . It is also related to or classified as phenols . It is also related to or classified as aromatic ether.
The molecule <smiles>N[C@@H](Cc1cc(O)c(O)cc1F)C(O)=O</smiles> is A non-proteinognic L-alpha-amino acid that is L-alanine in which one of the hydrogens of the methyl group has been replaced by a 2-fluoro-4,5-dihydroxyphenyl group. Its functional parent is L-dopa.  It is also related to or classified as catechols . It is also related to or classified as fluorophenol, non-proteinogenic L-alpha-amino acid.
The molecule <smiles>C1=CC=C(C(=C1)C(=O)O)NC(=O)CC(=O)O</smiles> is a dicarboxylic acid monoamide. It derives from an anthranilic acid. It is a conjugate acid of a N-malonylanthranilate.
The molecule <smiles>CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O)O[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO[C@@]3(C[C@@H]([C@H]([C@@H](O3)[C@@H]([C@@H](CO)O)O)NC(=O)C)O[C@@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO[C@@]5(C[C@@H]([C@H]([C@@H](O5)[C@@H]([C@@H](CO)O)O)NC(=O)C)O[C@@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)O)C(=O)O)O)O)O)C(=O)O)O)O)O</smiles> is an amino hexasaccharide made up of three units of alpha-D-Galp-(1->4)-alpha-D-NeupAc, joined together by glycosidic linkages between position 2 of the N-acetylneuraminyl residues and position 6 of the galactosyl residues.
The molecule <smiles>C[C@H]([C@@H](C(=O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O)N)O</smiles> is a purine ribonucleoside 5'-monophosphate that is adenosine 5'-monophosphate in which one of the hydroxy groups of the phosphate has been condensed with the carboxylic acid group of L-threonine. It is a purine ribonucleoside 5'-monophosphate and a L-threonine derivative. It derives from an adenosine 5'-monophosphate. It is a conjugate acid of a L-threonyl-AMP(1-).
The molecule <smiles>CC(C)[C@@H]1C[C@@H](OC(C)=O)[C@H]2[C@@]1(CO)CC[C@@]1(C)[C@@H]3[C@@H](O)C[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)C3=CC[C@]21C</smiles> is A pentacyclic triterpenoid of the class of arborinane-type terpenoids isolated from the roots of Rubia yunnanensis. It has the role of antimicrobial agent. It has the role of antineoplastic agent. It has the role of plant metabolite.   It is also related to or classified as acetate ester . It is also related to or classified as pentacyclic triterpenoid, triol.
The molecule <smiles>CCc1cccc2c3CCOC(CC)(CC(O)=O)c3[nH]c12</smiles> is A monocarboxylic acid that is acetic acid in which one of the methyl hydrogens is substituted by a 1,8-diethyl-1,3,4,9-tetrahydropyrano[3,4-b]indol-1-yl moiety. A preferential inhibitor of cyclo-oxygenase 2 and non-steroidal anti-inflammatory, it is used for the treatment of rheumatoid arthritis and osteoarthritis, and for the alleviation of postoperative pain. Administered as the racemate, only the (S)-enantiomer is active. It has the role of non-steroidal anti-inflammatory drug. It has the role of non-narcotic analgesic. It has the role of antipyretic. It has the role of cyclooxygenase 2 inhibitor. It is also related to or classified as monocarboxylic acid, organic heterotricyclic compound.
The molecule <smiles>P(OC[C@H]1OCC[C@@H](CCC[C@H](C)CCC[C@@H](CCCC(C)CCC(CCC[C@H](CCC[C@H](CCC[C@H](CCOC[C@H](OCC[C@@H](CCC[C@H](C)CCC[C@@H](CCCC(C)CCC(CCC[C@H](CCC[C@H](CCC[C@H](CCOC1)C)C)C)C)C)C)COP(=O)(OC[C@@H](CO)O)[O-])C)C)C)C)C)C)(=O)(OC[C@@H](CO)O)[O-]</smiles> is glycerol dibiphytanyl glycerol tetraether glycerophospholipid(2-). It is also related to or classified as organophosphate oxoanion, ether lipid.
The molecule <smiles>OC(=O)\C=C(Cl)/C=C(/Cl)C(O)=O</smiles> is 2,4-dichloro-cis,cis-muconic acid. Its functional parent is cis,cis-muconic acid. It is a conjugate acid of 2,4-dichloro-cis,cis-muconate(2-). It is also related to or classified as 2,4-dichloromuconic acid .
The molecule <smiles>[H][C@@]12COc3cc(O)c(CC=C(C)C)cc3[C@]1([H])Oc1c(CC=C(C)C)c(OC)c(O)cc21</smiles> is A member of the class of pterocarpans that is (6aR,11aR)-pterocarpan substituted by hydroxy groups at positions 3 and 8, a methoxy group at position 9 and prenyl groups at positions 2 and 10. Isolated from the roots of Lespedeza floribunda, it acts as a melanin synthesis inhibitor. It has the role of melanin synthesis inhibitor. It has the role of plant metabolite. It is also related to or classified as pterocarpans . It is also related to or classified as phenols . It is also related to or classified as aromatic ether.
The molecule <smiles>CC1=CC2=C(C=C1)NC3=C2C=C(C(=C3)O)CC=C(C)C</smiles> is a carbazole alkaloid that is 9H-carbazole substituted by a hydroxy group at position 2, a methyl group at position 6 and a prenyl group at position 3. Isolated from Murraya siamensis, it exhibits anti-HIV activity. It has a role as a metabolite and an anti-HIV agent. It is a carbazole alkaloid and a member of phenols. It derives from a hydride of a 9H-carbazole.
The molecule <smiles>COC1=CC=CC2=NC3=C(OC)C=CC=C3[N+]([O-])=C12</smiles> is an N-oxide that is 1,6-dimethoxyphenazine carrying an oxido group at positions 5; Major microspecies at pH 7.3. It has the role of bacterial metabolite. Its functional parent is 1,6-dimethoxyphenazine. It is also related to or classified as N-oxide . It is also related to or classified as aromatic ether, phenazines, diether.
The molecule <smiles>CC1([C@@H]([NH2+][C@H](S1)[C@@H](C(=O)[O-])NC(=O)CC2=CC=CC=C2)C(=O)[O-])C</smiles> is a penicilloate anion that is the conjugate base of benzylpenicilloic acid arising from zwitterion formation and deprotonation of the remaining carboxy group. It is a conjugate base of a benzylpenicilloic acid.
The molecule <smiles>CC(C)[C@@H]1C[C@@H](O)[C@H]2[C@@]1(CO)CC[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)C3=CC[C@]21C</smiles> is A pentacyclic triterpenoid of the class of arborinane-type terpenoids isolated from the roots of Rubia yunnanensis. It has the role of plant metabolite. It is also related to or classified as pentacyclic triterpenoid, triol.
The molecule <smiles>CC[C@H](C)C(=O)O[C@H]1C[C@@H](C=C2[C@H]1[C@H]([C@H](C=C2)C)CC[C@@H]3C[C@H](CC(=O)O3)O)O</smiles> is a delta-lactone, a fatty acid ester, a member of hexahydronaphthalenes and a polyketide. It derives from a mevastatin and a (S)-2-methylbutyric acid.