mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CCCCCCCCCCCC(=O)[C@H](CO)N</smiles> is a sphingoid obtained by formal oxidation of the 3-hydroxy group of tetradecasphinganine. It is a conjugate base of a 3-dehydrotetradecasphinganine(1+).
The molecule <smiles>CC1(C2=C(C=CC(=C2)CC(=O)ON3C(=O)CCC3=O)N4C1=C5C=C6C(CC[N+]7=C6C(C8=C7C=CC(=C8)S(=O)(=O)[O-])(C)C)OC5CC4)C</smiles> is a fluorescent dye with a maximum emission wavelength of 572 nm, derived from a heteroheptacyclic ring system. It has a role as a fluorochrome. It is an iminium betaine, an organic heteroheptacyclic compound and a cyanine dye.
The molecule <smiles>OC(=O)[C@@H]1NCCN([C@@H]1C(O)=O)C(=O)C1=CC=C2C(C=CC3=C2C=CC=C3)=C1</smiles> is A 1-(phenanthren-2-ylcarbonyl)piperazine-2,3-dicarboxylic acid that has 2S,3R-configuration. It has the role of NMDA receptor antagonist. It is also related to or classified as 1-(phenanthren-2-ylcarbonyl)piperazine-2,3-dicarboxylic acid .
The molecule <smiles>O(CCOCCOCCOCCOCCO)CCOCCOCCOCCOCCOCCOCCOCCOCCO</smiles> is A poly(ethylene glycol) containing 14 ethyleneoxy units. It has the role of epitope. It is also related to or classified as poly(ethylene glycol) .
The molecule <smiles>C1CCN(CC1)C2=NC3=C(N=CN=C3N2[C@H]4[C@@H]([C@H]5[C@H](O4)COP(=O)(O5)O)O)N</smiles> is a cyclic adenyl ribonucleotide that is cAMP (cyclic adenosine 3',5'-phosphate) in which the hydrogen at position 8 has been replaced by a piperidin-1-yl group. A selective cAMP-dependent protein kinase A (PKA) activator and cAMP analogue with high selectivity for site A of PKA type I and for site B of PKA type II. It has a role as an antineoplastic agent and a protein kinase A agonist. It is a 3',5'-cyclic purine nucleotide, an adenyl ribonucleotide, a tertiary amino compound and a member of piperidines. It derives from a 3',5'-cyclic AMP.
The molecule <smiles>C1=NC(=C(N1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])[O-])O)O)N)C(=O)N</smiles> is an organophosphate oxoanion resulting from the removal of both protons from the phosphate group of 5-amino-1-(5-phospho-D-ribosyl)imidazole-4-carboxamide. It is the major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of an AICA ribonucleotide.
The molecule <smiles>C[C@@H](NCc1c(COP(O)(O)=O)cnc(C)c1O)C(O)=O</smiles> is A D-alanine derivative arising from reductive N-alkylation of D-alanine by pyridoxal-5-phosphate. It has the role of epitope. Its functional parent is pyridoxal. It is a conjugate acid of N-(5'-phosphonatopyridoxyl)-D-alaninate(2-). It is also related to or classified as D-alpha-amino acid .  It is also related to or classified as phosphate monoester . It is also related to or classified as monohydroxypyridine, D-alanine derivative.
The molecule <smiles>C[N+](C)(C)CC(CC(=O)[O-])OC(=O)CC(=O)O</smiles> is an O-acylcarnitine having malonyl as the acyl substituent. It has a role as a metabolite. It derives from a malonic acid.
The molecule <smiles>CC1=C(C(=CC=C1)C(=O)O)S(=O)(=O)NC(=O)NC2=NC(=NC(=N2)OCC(F)(F)F)N(C)C</smiles> is an N-sulfonylurea that is urea in which a hydrogen attached to one of the nitrogens has been replaced by a (2-carboxy-6-methylphenyl)sulfonyl group, while a hydrogen attached to the other nitrogen has been replaced by a 4-(dimethylamino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl group. An acetolactate synthase inhibitor, it is used (generally as the corresponding methyl ester proherbicide) to control annual and perennial broad-leaved weeds in sugar beet and other crops. It has a role as an agrochemical, a herbicide and an EC 2.2.1.6 (acetolactate synthase) inhibitor. It is a member of benzoic acids, a N-sulfonylurea, a member of 1,3,5-triazines, a tertiary amino compound, an aromatic ether and an organofluorine compound.
The molecule <smiles>CC(=C)[C@H]1CN[C@@H]([C@H]1CC(=O)O)C(=O)O</smiles> is a dicarboxylic acid, a pyrrolidinecarboxylic acid, a L-proline derivative and a non-proteinogenic L-alpha-amino acid. It has a role as an antinematodal drug and an excitatory amino acid agonist.
The molecule <smiles>C1[C@H]([C@@H]([C@H](C1=O)CCC(=O)O)CCC(=O)CCCCC(=O)O)O</smiles> is a prostanoid that is prostaglandin E2 in which the acyclic hydroxy group has been oxidised to the corresponding ketone, the methyl group has been oxidised to the corresponding carboxylic acid and the 6-carboxyhexenyl group has been oxidatively cleaved to a 2-carboxyethyl group. It is the major urinary metabolite of prostaglandin E2. It has a role as a metabolite. It is a prostanoid, a cyclic ketone, a diketone, a secondary alcohol and an oxo dicarboxylic acid.
The molecule <smiles>OC(=O)c1ccc(c(c1)C(O)=O)-c1c2cc(F)c(O)cc2oc2cc(=O)c(F)cc12</smiles> is A xanthene dye having two fluoro substituents at the 2- and 7-positions and a 2,4-dicarboxyphenyl group at the 9-position. It has the role of fluorochrome. It has the role of epitope. Its functional parent is fluorescein (acid form). It is also related to or classified as xanthene dye.
The molecule <smiles>[C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)COP(O)(OC[C@H]2O[C@@H]([C@@H]([C@H]([C@@H]2O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COP(O)(OC[C@H]4O[C@@H]([C@@H]([C@H]([C@@H]4O)O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COP(O)(OC[C@H]6O[C@@H]([C@@H]([C@H]([C@@H]6O)O[C@@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)NC(C)=O)NC(C)=O)O[C@@H](C(O)=O)CO)=O)O)O)NC(C)=O)NC(C)=O)O[C@@H](C(O)=O)CO)=O)O)O)NC(C)=O)NC(C)=O)O[C@@H](C(O)=O)CO)=O)O)O)O)OC[C@H]8O[C@H]([C@@H]([C@H]([C@@H]8O)O)O)OC[C@H]9O[C@H]([C@@H]([C@H]([C@@H]9O)O)O)OC[C@@H](COC(CCCCCCCCCCCCC)=O)OC(CCCCCCCCCCCCC)=O</smiles> is A glycosylglycerol derivative in which the glycosyl moiety of glycosyl-sn-glycerol is N-acetyl-beta-D-glucosaminyl-(1->3)-[(D-glyceric acid)-(2->1)]-beta-D-glucosaminyl-(6-phospho-6)-N-acetyl-beta-D-glucosaminyl-(1->3)-[(D-glyceric acid)-(2->1)]-beta-D-glucosaminyl-(6-phospho-6)-N-acetyl-beta-D-glucosaminyl-(1->3)-[(D-glyceric acid)-(2->1)]-beta-D-glucosaminyl-(6-phospho-6)-beta-D-glucosyl-(1->6)-beta-D-glucosyl-(1->6)-beta-D-glucosyl attached at O-3, with O-1 and O-2 both carrying myristoyl substituents. Synthetic C. difficile lipoteichoic acid (LTA) molecule consisting of lipid + core region and three [(->6)-alpha-D-GlcpNAc-(1->3)-[P-6]-alpha-D-GlcpNAc-(1->2)-D-GroA polymeric repeats (where P-6 is a phosphodiester bridge and GroA is glyceric acid). Its functional parent is 1,2-ditetradecanoyl-sn-glycerol. It is also related to or classified as lipoteichoic acid, glycosylglycerol derivative.
The molecule <smiles>C1=C(C(=O)NC(=C1[O-])Cl)Cl</smiles> is a organic anion that is the conjugate base of 3,6-dichloropyridine-2,5-diol, resulting from the deprotonation of the 5-hydroxy group. It is a conjugate base of a 3,6-dichloropyridine-2,5-diol.
The molecule <smiles>C[C@H]([NH2+]Cc1c(COP([O-])([O-])=O)c[nH+]c(C)c1[O-])C([O-])=O</smiles> is an organophosphate oxoanion that is the dianion of N-(5'-phosphopyridoxyl)-L-alanine having anionic carboxy, hydroxy and phosphate groups with the secondary amino group and pyridine nitrogen protonated. It has the role of epitope. It has the role of antigen. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>CN1C[C@@]2([C@@H](C[C@@H]([C@@]34[C@@H]2[C@H]([C@@H](C31)[C@@]5([C@@H]6[C@H]4C[C@@]([C@@H]6OC(=O)C7=CC=CC=C7)([C@H]([C@@H]5O)OC)O)OC)OC)OC)O)COC</smiles> is a diterpene alkaloid with formula C32H45NO10, originally isolated from Aconitum jaluense. It has a role as a plant metabolite. It is a benzoate ester, a bridged compound, a diterpene alkaloid, an organic heteropolycyclic compound, a polyether, a secondary alcohol, a tertiary alcohol, a tertiary amino compound and a triol. It derives from a hydride of an aconitane.
The molecule <smiles>[H]C(CCC=C([H])C=C([H])CC=C([H])CCCC(O)=O)=CCCCCC</smiles> is any icosatetraenoic acid with the double bonds at positions 5, 8, 10 and 14. It is also related to or classified as icosatetraenoic acid .
The molecule <smiles>CS(=O)(=O)N1C[C@@H]2[C@H]([C@@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C#CC4=CC=C(C=C4)F</smiles> is (6S,7R,8R)-7-[4-[2-(4-fluorophenyl)ethynyl]phenyl]-8-(hydroxymethyl)-4-methylsulfonyl-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C[C@@H]1[C@H]([C@@H](C[C@@H](O1)O[C@@H]2[C@H](O[C@]3(C[C@H]2O)O[C@@H]4[C@H](O[C@H](C[C@]4(O3)C)O[C@@H]5[C@H]([C@@H](O[C@@H]([C@@H]5OC)C)O[C@@H]6[C@H](O[C@H]([C@H]([C@H]6O)OC)O[C@H]7[C@@H]([C@H]8[C@H](CO7)O[C@@]9(O8)[C@H]1[C@H]([C@@]([C@H](O9)C)(C(=O)C)O)OCO1)OC(=O)C)COC)O)C)C)O)OC(=O)C1=C(C(=C(C(=C1OC)Cl)O)Cl)C</smiles> is a polyketide antibiotic produced by Streptomyces curacoi. It has a role as an antimicrobial agent and a bacterial metabolite. It is an organochlorine compound, a member of phenols, an ortho ester, an acetate ester, a methyl ketone, a polyketide, a cyclic acetal, a glycoside, a polysaccharide derivative and a tertiary alpha-hydroxy ketone.
The molecule <smiles>C1CCC(CC1)C#CC2=CC=C(C=C2)[C@H]3[C@@H]4CNCC(=O)N4[C@H]3CO</smiles> is (6R,7S,8R)-7-[4-(2-cyclohexylethynyl)phenyl]-8-(hydroxymethyl)-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C1=C(NC(=N1)CCC(C(=O)O)N)C[C@@H](C(=O)O)N</smiles> is a L-histidine derivative and a non-proteinogenic L-alpha-amino acid. It has a role as a Saccharomyces cerevisiae metabolite. It is a tautomer of a 2-(3-amino-3-carboxypropyl)-L-histidine dizwitterion.
The molecule <smiles>C1=CC(=CC2=[NH+]C3=C(C=CC(=C3)N)C=C21)N</smiles> is an acridinium ion resulting from the protonation of the endocyclic nitrogen of 3,6-diaminoacridine. It is a conjugate base of a 3,6-diaminoacridine(2+). It is a conjugate acid of a 3,6-diaminoacridine.
The molecule <smiles>CC=CC1=CC=C(C=C1)[C@H]2[C@H]3CN(CCCCN3[C@H]2CO)C(=O)CC4=CN=CC=C4</smiles> is LSM-42437. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>N[C@@H](CC(O)=O)C(=O)NO</smiles> is N-hydroxy-L-aspartic 1-amide. Its functional parent is L-aspartic 1-amide. It is also related to or classified as hydroxamic acid.
The molecule <smiles>C[S+](CCC[NH3+])C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12</smiles> is conjugate acid of S-adenosylmethioninamine arising from protonation of the primary amino group. It has the role of Saccharomyces cerevisiae metabolite. It has the role of human metabolite. It is a conjugate acid of S-adenosylmethioninamine. It is also related to or classified as sulfonium compound, ammonium ion derivative.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O)CO)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](O2)C(=O)[O-])O)O)O</smiles> is a carbohydrate acid derivative anion obtained from dermatan by deprotonation of the carboxylic acid groups of the repeating units; the major species at pH 7.3. It is a conjugate base of a dermatan.
The molecule <smiles>O=C1OC(/C=C/CC/C=C\C/C=C\CCCCC)CC1C(O)(C(=O)OC(C(=O)O)C(C(=O)O)CC(=O)O)CC(=O)O</smiles> is CJ-15,183. Its functional parent is pentacarboxylic acid. It is also related to or classified as organooxygen compound.
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC=C3)[C@H](C)CO)C)CN(C)CC4CC4</smiles> is 1-[(3R,9R,10S)-9-[[cyclopropylmethyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-phenylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CN1C=[N+](C2=C1C(=O)NC(=N2)N(C)C)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O</smiles> is a guanosine 5'-phosphate that is the N(2),N(2),N(7)-trimethyl derivative of guanosine 5'-triphosphate. It is a guanosine 5'-phosphate and an organic cation. It derives from a GTP.
The molecule <smiles>CC(CCCN)NC1=C2C(=CC(=C1)OC)C=CC=N2</smiles> is an N-substituted diamine that is pentane-1,4-diamine substituted by a 6-methoxyquinolin-8-yl group at the N(4) position. It is a drug used in the treatment of malaria and Pneumocystis pneumonia. It has a role as an antimalarial. It is an aminoquinoline, a N-substituted diamine and an aromatic ether.
The molecule <smiles>[C@@H](COC(CCCCCCC/C=C\C/C=C\C/C=C\CC)=O)(COP(OCC[NH+](C)C)(=O)[O-])OC(CCCCCCC/C=C\C/C=C\C/C=C\CC)=O</smiles> is 1,2-di-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycero-3-phospho-N,N-dimethylethanolamine zwitterion. Its functional parent is alpha-linolenate. It is also related to or classified as 1,2-diacyl-sn-glycero-3-phospho-N,N-dimethylethanolamine zwitterion .
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC=O</smiles> is a 1,2-diacyl-sn-glycero-3-phosphocholine having palmitoyl and 5-oxovaleryl groups at the 1- and 2-positions respectively; major species at pH 7.3. It has a role as an apoptosis inducer. It is a 1,2-diacyl-sn-glycero-3-phosphocholine and an aldehyde. It is a conjugate base of a 1-O-palmitoyl-2-O-(5-oxovaleryl)-sn-glycero-3-phosphocholine(1+).
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)[C@@H](C)CO)C)CN(C)CC4CC4</smiles> is N-[(3R,9S,10R)-9-[[cyclopropylmethyl(methyl)amino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@H](C)CO)C)CN(C)CC4=CC=CC=C4</smiles> is N-[(3S,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(phenylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C/C(=N\\OC(=O)NSNC(=O)O/N=C(/SC)\\C)/SC</smiles> is an organic sulfide and a carbamate ester. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, a carbamate insecticide, an agrochemical and a molluscicide. It derives from a methomyl.
The molecule <smiles>[NH3+][C@@H](CC([O-])=O)C([O-])=O</smiles> is an aspartate(1-) that is the  conjugate base of L-aspartic acid. It has the role of human metabolite. It has the role of fundamental metabolite. It is a conjugate acid of L-aspartate(2-). It is also related to or classified as aspartate(1-) . It is also related to or classified as L-alpha-amino acid zwitterion . It is also related to or classified as polar amino acid zwitterion .
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCCCC</smiles> is a 1,2-diacyl-sn-glycerol in which both acyl groups are specified as palmitoyl (hexadecanoyl). It has a role as a mouse metabolite. It is a 1,2-diacyl-sn-glycerol and a 1,2-dipalmitoylglycerol.
The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H](C(O2)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O)O)O</smiles> is a glucotriose that is D-glucopyranose in which the hydroxy groups at positions 3 and 6 have each been converted into the corresponding beta-D-glucopyranosyl derivative. It derives from a laminarabiose and a gentiobiose.
The molecule <smiles>CC(=O)N(C[C@@H]1[C@H]([C@H](N1)CO)C2=CC=C(C=C2)C3=CCCC3)CC4CCC4</smiles> is N-(cyclobutylmethyl)-N-[[(2S,3R,4S)-3-[4-(1-cyclopentenyl)phenyl]-4-(hydroxymethyl)-2-azetidinyl]methyl]acetamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C([C@H]([C@H]([C@@H]([C@H](C(C(=O)O)O)O)O)O)O)O</smiles> is an unspecified mixture of (2R)- and 2(S)-D-gluco-heptonic acid. It is a monocarboxylic acid and a carbohydrate acid. It is a conjugate acid of a (2xi)-D-gluco-heptonate.
The molecule <smiles>CN(C[C@@H]1[C@H]([C@@H](N1CC2CC2)CO)C3=CC=CC=C3)C(=O)C4=CC(=CC=C4)F</smiles> is N-[[(2S,3R,4R)-1-(cyclopropylmethyl)-4-(hydroxymethyl)-3-phenyl-2-azetidinyl]methyl]-3-fluoro-N-methylbenzamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>COC1=C(C=C(C=C1)CNC2=NC(=NC=C2C(=O)NCC3=NC=CC=N3)N4CCC[C@H]4CO)Cl</smiles> is a monocarboxylic acid amide obtained by formal condensation of the carboxy group of 4-[(3-chloro-4-methoxybenzyl)amino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidine-5-carboxylic acid with the amino group of pyrimidin-2-ylmethylamine. Used for treatment of erectile dysfunction. It has a role as an EC 3.1.4.* (phosphoric diester hydrolase) inhibitor and a vasodilator agent. It is a member of pyrimidines, an aromatic amide, an organochlorine compound, a member of prolinols and a monocarboxylic acid amide.
The molecule <smiles>CC(=O)O[C@H]1[C@H](C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(C[C@@H]([C@H](C4)O)N5CCOCC5)C)C)[N+]6(CCCC6)CC=C.[Br-]</smiles> is the organic bromide salt of a 5alpha androstane compound having 3alpha-hydroxy-, 17beta-acetoxy-, 2beta-morpholino- and 16beta-N-allyllyrrolidinium substituents. It has a role as a neuromuscular agent and a muscle relaxant. It is an organic bromide salt and a quaternary ammonium salt. It contains a rocuronium. It derives from a hydride of a 5alpha-androstane.
The molecule <smiles>C[C@](CO)([C@H](COC(=O)/C=C/C1=CC(=C(C=C1)OC[C@](C)([C@@H](CO)O)O)O)O)O</smiles> is a cinnamate ester obtained by the formal condensation of the carboxy group of trans-caffeic acid with 2-methylbutane-1,2,3-triol and in which the hydroxy group at position 4 is replaced by a 2,3,4-trihydroxy-2-methylbutyl]oxy group. Isolated from the whole plants of Evolvulus alsinoides, it exhibits characteristics of an Ayurvedic crude drug. It has a role as a metabolite and a drug. It is a polyol and a cinnamate ester. It derives from a trans-caffeic acid.
The molecule <smiles>CSCCC/C=[N+](\\O)/[O-]</smiles> is an aci-nitro compound resulting from the formal oxidation of the oxime nitrogen of an omega-(methylsulfany)-(E)-alkanal oxime. It is an aci-nitro compound and a methyl sulfide. It derives from an omega-(methylsulfanyl)-(E)-alkanal oxime.
The molecule <smiles>C[C@@H](C(=O)[O-])OP(=O)([O-])OC[C@H]([C@H]([C@H](CN1C2=CC(=O)C=CC2=CC3=C1N=C(NC3=O)[O-])O)O)O</smiles> is trianion of F420-0 arising from deprotonation of the carboxylic acid and phosphate functions as well as the 3-position on the pyrimidinoquinoline ring system; major species at pH 7.3. It is an organophosphate oxoanion and a ribitol phosphate. It is a conjugate base of a F420-0.
The molecule <smiles>CC(C(=O)[O-])O</smiles> is a hydroxy monocarboxylic acid anion that is the conjugate base of lactic acid, arising from deprotonation of the carboxy group. It has a role as a human metabolite and an Escherichia coli metabolite. It derives from a propionate. It is a conjugate base of a rac-lactic acid and a 2-hydroxypropanoic acid.
The molecule <smiles>C[C@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)C#N)OCC[C@@H]3CC[C@H]([C@@H](O3)CN(C1=O)C)OC)C)OC</smiles> is LSM-42448. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1=CC2=C(C(=C1)Cl)SC=C2CO[C@@H](CN3C=CN=C3)C4=C(C=C(C=C4)Cl)Cl</smiles> is a 1-{2-[(7-chloro-1-benzothiophen-3-yl)methoxy]-2-(2,4-dichlorophenyl)ethyl}imidazole that is the active R-enantiomer of sertaconazole and is used (as its nitrate salt) for treatment of vulvovaginal candidiasis. The racemate itself is also used as a broad-spectrum antifungal drug. It has a role as an antibacterial drug, a non-steroidal anti-inflammatory drug, an EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor and an antipruritic drug. It is a 1-{2-[(7-chloro-1-benzothiophen-3-yl)methoxy]-2-(2,4-dichlorophenyl)ethyl}imidazole, a conazole antifungal drug and an imidazole antifungal drug. It is a conjugate base of an arasertaconazole(1+). It is an enantiomer of a (S)-sertaconazole.
The molecule <smiles>C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CCCCC3)O[C@@H]1CN(C)C(=O)C4=CC=C(C=C4)F)[C@@H](C)CO</smiles> is N-[[(4S,5S)-8-(1-cyclohexenyl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-4-fluoro-N-methylbenzamide. It is also related to or classified as organohalogen compound . It is also related to or classified as carbonyl compound.
The molecule <smiles>CC1=C(NC(=C1CCC(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)[O-])O)O)O)CC3=C(C(=C(N3)/C=C/4\\C(=C(C(=O)N4)C)C=C)C)CCC(=O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)[O-])O)O)O)/C=C/6\\C(=C(C(=O)N6)C=C)C</smiles> is conjugate base of bis(beta-glucosyluronic acid)bilirubin. It has a role as a human metabolite. It is a conjugate base of a bis(beta-glucosyluronic acid)bilirubin.
The molecule <smiles>C[N+](C)(C)C[C@H](O)CC(N)=O</smiles> is (R)-carnitinamide. Its functional parent is (R)-carnitine.  It is also related to or classified as carnitinamide . It is also related to or classified as amino acid amide.
The molecule <smiles>[C@@H](COC(CCCCCCC/C=C\C/C=C\C/C=C\CC)=O)(COP(OCC[NH3+])(=O)[O-])OC(CCCCCCC/C=C\C/C=C\C/C=C\CC)=O</smiles> is 1,2-di-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycero-3-phosphoethanolamine zwitterion. Its functional parent is alpha-linolenate. It is also related to or classified as 1,2-diacyl-sn-glycero-3-phosphoethanolamine zwitterion .
The molecule <smiles>C[C@H]1[C@@H](N=C(O1)C2=C(C(=CC=C2)[O-])[O-])C(=O)NCCCN(CCCNC(=O)C3=C(C(=CC=C3)[O-])[O-])C(=O)[C@@H]4[C@H](OC(=N4)C5=C(C(=CC=C5)[O-])[O-])C.[Fe+3]</smiles> is an iron coordination entity consisting of iron(III) coordinated to each of the hydroxy oxygens in the three catecholate units of vibriobactin. It derives from a vibriobactin.
The molecule <smiles>[C@@H](COC(CCCCCCC/C=C\C/C=C\C/C=C\CC)=O)(COP(OCC[NH2+]C)(=O)[O-])OC(CCCCCCC/C=C\C/C=C\C/C=C\CC)=O</smiles> is 1,2-di-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycero-3-phospho-N-methylethanolamine zwitterion. Its functional parent is alpha-linolenate. It is also related to or classified as 1,2-diacyl-sn-glycero-3-phospho-N-methylethanolamine zwitterion .
The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCCCCCC(=O)[O-]</smiles> is a polyunsaturated fatty acid anion that is the conjugate base of (18Z,21Z,24Z,27Z,30Z)-hexatriacontapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (18Z,21Z,24Z,27Z,30Z)-hexatriacontapentaenoic acid.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](CCCCCCCCCCCCCCC)O</smiles> is a dihydroceramide in which the ceramide N-acyl group is specified as eicosanoyl It has a role as a mouse metabolite. It derives from an icosanoic acid.
The molecule <smiles>COC1CCC(CC1)C(=O)NC2=NC=CC(=C2)C3=CC(=NC=C3)NC4=CC=C(C=C4)F</smiles> is a member of the class of bipyridines that is 4,4'-bipyridine substituted at positions 2 and 2' by 4-fluoroaminophenyl and 4-methoxycyclohexanecarboxamido groups respectively. It is a member of bipyridines, a monocarboxylic acid amide, an ether, an organofluorine compound, an aromatic amine and a secondary amino compound.
The molecule <smiles>CCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OCC(O)COP(O)(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC</smiles> is A cardiolipin derivative in which all four of the phosphatidyl acyl groups are specified as myristoyl (tetradecanoyl). It is a conjugate acid of tetramyristoyl cardiolipin(2-). It is also related to or classified as cardiolipin . It is also related to or classified as tetradecanoate ester .
The molecule <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</smiles> is A purine ribonucleoside 5'-diphosphate that is ADP substituted at position N-6 by a (2E)-4-hydroxy-3-methylbut-2-en-1-yl group. It has the role of plant metabolite. Its functional parent is ADP. It is a conjugate acid of 9-ribosyl-trans-zeatin 5'-diphosphate(3-). It is also related to or classified as purine ribonucleoside 5'-diphosphate, adenosine 5'-phosphate, N-glycosylzeatin.
The molecule <smiles>Cc1ccc(cc1)C(=O)c1ccc(CC(O)=O)n1C</smiles> is A monocarboxylic acid that is (1-methylpyrrol-2-yl)acetic acid substituted at position 5 on the pyrrole ring by a 4-methylbenzoyl group. Used in the form of its sodium salt dihydrate as a nonselective nonsteroidal anti-inflammatory drug. It has the role of non-steroidal anti-inflammatory drug. It has the role of EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor. It is a conjugate acid of tolmetin(1-). It is also related to or classified as monocarboxylic acid, pyrroles, aromatic ketone.