mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)O</smiles> is a 1-O-acyl-sn-glycero-3-phosphocholine in which the acyl group is specified as caproyl (hexanoyl). It is a 1-O-acyl-sn-glycero-3-phosphocholine, a hexanoate ester and a lysophosphatidylcholine 6:0.
The molecule <smiles>CCCCCC(/C=C/CO)O</smiles> is a medium-chain primary fatty alcohol that is (2E)-non-2-ene which is substituted by hydroxy groups at positions 1 and 4. It is a medium-chain primary fatty alcohol, a primary allylic alcohol, a diol, a secondary allylic alcohol and a 4-hydroxynonenol.
The molecule <smiles>C=1(C=CC(=CC1)NC(S(O)(=O)=O)C=2C(N(N(C2C)C)C=3C=CC=CC3)=O)S(NC=4C=CC(=NN4)OC)(=O)=O</smiles> is A sulfonamide that is aminomethanesulfonic acid in which a hydrogen attached to the carbon has been replaced by a 1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl group and in which a hydrogen attached to the amino group has been replaced by a p-[(6-methoxypyridazin-3-yl)sulfamoyl]phenyl group. It is also related to or classified as sulfonamide . It is also related to or classified as aromatic ether, amino sulfonic acid, pyridazines, pyrazolone.
The molecule <smiles>OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c1[nH]c(=O)[nH]c2=O</smiles> is A purine nucleoside in which xanthine is attached to ribofuranose via a beta-N(9)-glycosidic bond. It has the role of mouse metabolite. It has the role of Escherichia coli metabolite. It has the role of human metabolite. It is also related to or classified as purines D-ribonucleoside . It is also related to or classified as xanthosines.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CC</smiles> is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the acyl substituents at positions 1 and 2 are specified as hexadecanoyl and (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl respectively. It derives from a hexadecanoic acid and an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid. It is a tautomer of a 1-hexadecanoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphoethanolamine zwitterion.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@@H]([C@@H](CCCCCCCCCCC(C)C)O)O</smiles> is an N-acyl-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 24 carbons and 0 double bonds. It derives from a 15-methylhexadecaphytosphingosine.
The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCC[C@H](CC(=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)O</smiles> is an (R)-3-hydroxyacyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (3R,12Z,15Z,18Z,21Z,24Z,27Z)-3-hydroxytriacontahexaenoyl-CoA; major species at pH 7.3. It is a conjugate base of a (3R,12Z,15Z,18Z,21Z,24Z,27Z)-3-hydroxytriacontahexaenoyl-CoA.
The molecule <smiles>O=C(O)/C=C/C=C/[C@@H]1[C@@H](C(=C[C@H]2[C@H]1[C@H](C[C@@H](C2)O)C)C)C(=CC)C</smiles> is Carneic acid D. It is also related to or classified as medium-chain fatty acid .
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=C(C=C3)Cl)[C@@H](C)CO)C)CNC</smiles> is 4-chloro-N-[(3S,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-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>O[C@@H]1O[C@H](COS(O)(=O)=O)[C@@H](O)[C@H](OC2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)[C@H]1NS(O)(=O)=O</smiles> is 3-D-glucuronosyl-N(2),6-disulfo-beta-D-glucosamine. It is a conjugate acid of 3-D-glucuronosyl-N(2),6-disulfonato-beta-D-glucosamine(3-). It is also related to or classified as N-sulfoglucosamine . It is also related to or classified as amino disaccharide, glucosamine sulfate, glycosylglucose derivative.
The molecule <smiles>CC1=CNC(=O)N(C1=O)C</smiles> is a pyrimidone that is uracil with methyl group substituents at positions 3 and 5. It has a role as a metabolite. It is a pyrimidone and a methylthymine. It derives from a uracil.
The molecule <smiles>C/C/1=C/2\\[C@@]([C@@H](C(=N2)/C=C\\3/C([C@@H](C(=N3)/C(=C\\4/[C@]([C@H]([C@@H]([N-]4)[C@]5([C@@]([C@@H](C1=N5)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)(C)CCC(=O)NC[C@@H](C)OP(=O)(O)O[C@@H]6[C@H](O[C@@H]([C@@H]6O)N7C=NC8=C7C=CC(=C8)O)CO)/C)CCC(=O)N)(C)C)CCC(=O)N)(C)CC(=O)N.[Co]</smiles> is cobamide in which 5-hydroxy-1H-benzimidazole is attached by a glycosyl link from its N-1 to the C-1 of the ribose moiety. It has a role as a cofactor. It is a conjugate acid of a 5-hydroxybenzimidazolylcob(I)amide(1-).
The molecule <smiles>C[N@+]12CCCC[C@@H]1CCC(=C(C3=CC=CS3)C4=CC=CS4)C2</smiles> is a member of the class of quinolizines that is trans-5-methyloctahydro-2H-quinolizinium which is substituted by a di(thiophen-2-yl)methylidene group at position 3. Its bromide salt is used as an antispasmodic drug. It has a role as a muscarinic antagonist, an antispasmodic drug and an anti-ulcer drug. It is a member of thiophenes, a quaternary ammonium ion and a member of quinolizines.
The molecule <smiles>CC(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O</smiles> is an amino disaccharide consisting of an alpha-D-glucopyranose residue and a 2-acetamido-2-deoxy-alpha-D-allopyranose residue joined in sequence by a (1->4) glycosidic bond. Its functional parent is alpha-D-glucose. It is also related to or classified as acetamides, amino disaccharide.
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@@H](C)CO)C)CN(C)C(=O)CCCN(C)C</smiles> is N-[(3S,9S,10R)-9-[[[4-(dimethylamino)-1-oxobutyl]-methylamino]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]benzamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CN1CCC2=CC=CC=C2C1CC3=CC=CC=C3</smiles> is a benzyltetrahydroisoquinoline having the benzyl group at the 1-position and an N-methyl substituent. It is a conjugate base of a 1-benzyl-2-methyl-1,2,3,4-tetrahydroisoquinolinium.
The molecule <smiles>C1[C@@H]([C@@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O</smiles> is a gallate ester obtained by formal condensation of the carboxy group of gallic acid with the (3S)-hydroxy group of (+)-epicatechin. It has a role as a metabolite. It is a catechin, a gallate ester and a polyphenol. It derives from a gallic acid and a (+)-epicatechin.
The molecule <smiles>CCN1C[C@@]2([C@@H](C[C@@H]([C@@]34[C@@H]2[C@H]([C@@H](C31)[C@@]5([C@@H]6[C@]4(C[C@@]([C@@H]6OC(=O)C7=CC=CC=C7)([C@H]([C@@H]5O)OC)O)O)OC(=O)C)OC)OC)O)COC</smiles> is a diterpenoid that is aconitine bearing a 10-hydroxy substituent. It derives from an aconitine. It derives from a hydride of an aconitane.
The molecule <smiles>CC(=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)N1C=NC2=C1N=CN=C2N</smiles> is A 3-oxoacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of acetoacetic acid. It has the role of mouse metabolite. It has the role of Escherichia coli metabolite. Its functional parent is acetoacetic acid. Its functional parent is butyryl-CoA. It is a conjugate acid of acetoacetyl-CoA(4-). It is also related to or classified as 3-oxo-fatty acyl-CoA .
The molecule <smiles>C1=C(OCC2=CC=CC(=C2)Cl)C=C3OC(=C(O)C(=O)C3=C1O)C=4C=C(C(=CC4)O)O</smiles> is 7-(3-Chloro-benzyloxy)-2-(3,4-dihydroxy-phenyl)-3,5-dihydroxy-chromen-4-one. It has the role of anticoronaviral agent. It is also related to or classified as hydroxyflavan.
The molecule <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COP(O)(=O)OP(O)(O)=O</smiles> is all-trans-hexaprenyl diphosphate. It has the role of mouse metabolite. It is a conjugate acid of all-trans-hexaprenyl diphosphate(3-). It is also related to or classified as hexaprenyl diphosphate . It is also related to or classified as all-trans-polyprenyl diphosphate.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)NC(=O)C)O[C@H]4[C@H]([C@H](O[C@H]([C@@H]4O)O[C@@H]5[C@H](OC([C@@H]([C@H]5O)O)O)CO)CO)O)CO)CO)O)CO)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)O)O</smiles> is a linear amino hexasaccharide made up from two glucosamine, one glucose and three galactose residues, linked as shown. It is a glucosamine oligosaccharide and an amino hexasaccharide.
The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\COP(=O)([O-])OP(=O)([O-])O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C</smiles> is an organophosphate oxoanion that is the dianion of alpha-D-glucosyl ditrans,polycis-undecaprenyl diphosphate arising from deprotonation of both free diphosphate OH groups; major species at pH 7.3. It is a conjugate base of an alpha-D-glucosyl ditrans,polycis-undecaprenyl diphosphate.
The molecule <smiles>CCCCCCCCCCCC</smiles> is A straight-chain alkane with 12 carbon atoms. It has been isolated from the essential oils of various plants including Zingiber officinale (ginger). It has the role of plant metabolite. It is also related to or classified as alkane .
The molecule <smiles>CC(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-])[C@H](C(=O)NCCC(=O)NCCSC(=O)CC(=O)CCCCCCCCCCCCC(=O)[O-])O</smiles> is an acyl-CoA oxoanion that is the pentaanion of 3-oxohexadecanedioyl-CoA, arising from deprotonation of the phosphate, diphosphate and carboxylic acid functions; major species at pH 7.3. It is a conjugate base of a 3-oxohexadecanedioyl-CoA.
The molecule <smiles>OC[C@H](C(COP(O)(O)=O)=O)O</smiles> is the D-enantiomer of 2-dehydroerythrose 1-phosphate. Its functional parent is D-erythrulose. It is a conjugate acid of D-erythrulose 1-phosphate(2-). It is also related to or classified as erythrulose 1-phosphate .
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@H](C)CO)C)CN(C)CC3=CC=C(C=C3)OC</smiles> is N-[(3R,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]methanesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>Nc1nc2ccccc2[nH]1</smiles> is A member of the class of benzimidazoles that is benzimidazole in which the hydrogen at position 2 is replaced by an amino group. It has the role of marine xenobiotic metabolite. It is also related to or classified as benzimidazoles.
The molecule <smiles>C1=CC=C(C(=C1)C(=O)OCC(CO)O)NC2=C3C=CC(=CC3=NC=C2)Cl</smiles> is a carboxylic ester that is 2,3-dihydroxypropyl anthranilate in which the amino group is substituted by a 7-chloroquinolin-4-yl group. A non-steroidal anti-inflammatory drug, glafenine and its hydrochloride salt were used for the relief of all types of pain, but high incidence of anaphylactic reactions resulted in their withdrawal from the market. It has a role as a non-narcotic analgesic, a non-steroidal anti-inflammatory drug and an inhibitor. It is an organochlorine compound, a secondary amino compound, a glycol, a carboxylic ester and an aminoquinoline. It derives from a glycerol and an anthranilic acid.
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCCN(C)C)[C@@H](C)CO)C)CN(C)S(=O)(=O)C</smiles> is 4-(dimethylamino)-N-[(3S,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(methylsulfonyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>COC1=C(C=C2C(=C1)[C@]34CC(=O)N5[C@H]3C[C@@H]6[C@@H]7[C@@H]4N2C(=O)C[C@@H]7OCC=C6C5)OC</smiles> is a monoterpenoid indole alkaloid with formula C23H24N2O5, originallly isolated from the seeds of Strychnos nux-vomica. It is a delta-lactam, a gamma-lactam, an aromatic ether, a monoterpenoid indole alkaloid and an organic heteroheptacyclic compound. It derives from a brucine.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCC/C=C\\CCCCCCCC</smiles> is a 1,2-diglyceride in which the 1- and 2-acyl groups are specified as oleoyl and palmitoyl respectively. It derives from an oleic acid and a hexadecanoic acid.
The molecule <smiles>[H]C(=O)Cc1ccc(O)c(OC)c1</smiles> is (4-hydroxy-3-methoxyphenyl)acetaldehyde. It has the role of mouse metabolite. It has the role of human metabolite.  It is also related to or classified as alpha-CH2-containing aldehyde . It is also related to or classified as phenylacetaldehydes.
The molecule <smiles>CCOP(=O)(SC1=CC=CC=C1)SC2=CC=CC=C2</smiles> is an organic thiophosphate that is the O-ethyl-S,S-diphenyl ester of phosphorodithioic acid. Used to control a variety of fungal diseases on rice including blast, ear blight and stem rot. Edifenphos is moderately toxic to mammals and fish but poses more of a risk to aquatic invertebrates. It has a role as a neurotoxin, an EC 3.1.1.7 (acetylcholinesterase) inhibitor, a phospholipid biosynthesis inhibitor and an antifungal agrochemical.
The molecule <smiles>OC[C@H](C(COP([O-])([O-])=O)=O)O</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of D-erythrulose 1-phosphate; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>NC1CCOC1=O</smiles> is A butan-4-olide having an amino substituent at the 2-position. It has the role of Escherichia coli metabolite. It is also related to or classified as butan-4-olide, primary amino compound.
The molecule <smiles>CC1(CCC(C2=C1C=CC(=C2)C(=O)NC3=CC=C(C=C3)C(=O)O)(C)C)C</smiles> is an amidobenzoic acid obtained by formal condensation of the carboxy group of (5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)benzoic acid with the anilino group of 4-aminobenzoic acid. A selective RARalpha agonist. It has a role as a retinoic acid receptor alpha/beta agonist and an antineoplastic agent. It is an amidobenzoic acid and a member of tetralins.
The molecule <smiles>CCCN(C)C[C@@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)O[C@@H](CCCCO1)C)[C@H](C)CO)C</smiles> is 1-(3,5-dimethyl-4-isoxazolyl)-3-[(3R,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@]12CC[C@@H](C[C@]1(CC[C@@H]3[C@@H]2CC[C@]4([C@]35[C@H](O5)C[C@@H]4C6=COC(=O)C=C6)C)O)O</smiles> is a cardiotonic steroid secreted by the toad Bufo rubescens and other related species such as Bufo marinus. An endogenous Na/K-ATPase inhibitor, it is a vasoconstrictor with effects similar to digitalis. It has a role as an EC 3.6.3.9 (Na(+)/K(+)-transporting ATPase) inhibitor and an epitope. It is a steroid hormone and an epoxy steroid. It derives from a (5beta)-bufadienolide.
The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O[C@H]5[C@H]([C@@H]([C@@H]([C@@H](O5)C)O)O)O)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)O)NC(=O)C)O)NC(=O)C)O)CO)O)O)O</smiles> is a branched amino hexasaccharide comprising a linear chain of beta-D-galactose, N-acetyl-beta-D-glucosamine, beta-D-galactose and N-acetylbeta-D-glucosamine, all linked (1->3), with an alpha-L-fucose residue (1->4)-linked to each N-acetyl-beta-D-glucosamine residue. It has a role as an epitope. It is an amino hexasaccharide and a glucosamine oligosaccharide.
The molecule <smiles>C[C@H](C[C@H](C=C(C)C)O)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2[C@H](C[C@@H]5[C@]3(C4)CCC(=O)C5(C)C)O)C)C</smiles> is a pentacyclic triterpenoid that is 9beta,19-cyclolanost-24-ene substituted by an oxo group at position 3 and hydroxy groups at positions 7 and 23. It has been isolated from the leaves of Combretum quadrangulare. It has a role as a plant metabolite. It is a diol, a pentacyclic triterpenoid, a cyclic terpene ketone and a 3-oxo-5alpha-steroid. It derives from a hydride of a cycloartane.
The molecule <smiles>NC(CC(O)=O)c1ccc(O)cc1</smiles> is A beta-amino acid comprising propionic acid having amino and 4-hydroxyphenyl groups attached at the 3-position. It has the role of bacterial metabolite. Its functional parent is propionic acid. It is a conjugate acid of 3-amino-3-(4-hydroxyphenyl)propanoate. It is also related to or classified as beta-amino acid.
The molecule <smiles>COC1=CC=C(C=C1)NC(=O)C(=CC2=CC(=C(C=C2)OCC3=CC=C(C=C3)C(=O)O)OC)C#N</smiles> is 4-[[4-[2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]benzoic acid. It is also related to or classified as secondary carboxamide . It is also related to or classified as cinnamamides.
The molecule <smiles>CC1=CC[C@@H]2[C@@]([C@H]1CC[C@H]3C(=C)CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)(CC[C@@H](C2(C)C)O)C</smiles> is a triterpenoid isolated from Lansium domesticum. It has a role as a plant metabolite. It is a triterpenoid, a diol and a member of octahydronaphthalenes.
The molecule <smiles>COc1c(N2CCNC(C)C2)c(F)cc2c1n(cc(C(O)=O)c2=O)C1CC1</smiles> is A monocarboxylic acid that is 4-oxo-1,4-dihydroquinoline-3-carboxylic acid which is substituted on the nitrogen by a cyclopropyl group and at positions 6, 7, and 8 by fluoro, 3-methylpiperazin-1-yl, and methoxy groups, respectively. Gatifloxacin is an antibiotic of the fourth-generation fluoroquinolone family, that like other members of that family, inhibits the bacterial topoisomerase type-II enzymes. It has the role of antimicrobial agent. It has the role of antiinfective agent. It has the role of EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor.   It is also related to or classified as organofluorine compound . It is also related to or classified as quinolone, quinolinemonocarboxylic acid, N-arylpiperazine, quinolone antibiotic.
The molecule <smiles>COC1=CC(=C(C=C1)OC)C2=NC3=CC=CC=C3C(=C2)C(=O)NC4=CC=CC=C4C(=O)N</smiles> is a member of the class of quinolines that is the amide obtained from formal condensation of the carboxy group of 2-(2,5-dimethoxyphenyl)quinoline-4-carboxylic acid with the amino group of 2-aminobenzamide. It is a member of quinolines, a member of benzamides and a dimethoxybenzene.
The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)OC2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O)O</smiles> is a glucotriose consisting of alpha-D-glucopyranose, D-glucopyranose and beta-D-glucopyranose residues joined in sequence by (1->3) and (1->2) glycosidic bonds. It is a glucotriose and a partially-defined glycan. It derives from a nigerose.
The molecule <smiles>OC(=O)CC1OC(=O)C=C1C(O)=O</smiles> is 2-(carboxymethyl)-5-oxo-2,5-dihydro-3-furoic acid. It is a conjugate acid of 2-(carboxylatomethyl)-5-oxo-2,5-dihydrofuran-2-ide-3-carboxylate. It is also related to or classified as 5-oxo-2-furylacetic acid, furoic acid.
The molecule <smiles>CC(=CCC1=C2C(=C(C=C1O)O)C(=O)C(=C(O2)C3=CC=CC=C3)O)C</smiles> is a trihydroxyflavone that is galangin substituted by a prenyl group at position 8. It has a role as a plant metabolite. It is a 7-hydroxyflavonol and a trihydroxyflavone. It derives from a galangin.
The molecule <smiles>Nc1ccn([C@@H]2O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]2O)c(=O)n1</smiles> is A pyrimidine ribonucleoside 5'-monophosphate having cytosine as the nucleobase. It has the role of mouse metabolite. It has the role of Escherichia coli metabolite. It has the role of human metabolite. It is a conjugate acid of cytidine 5'-monophosphate(2-). It is also related to or classified as cytidine 5'-phosphate, pyrimidine ribonucleoside 5'-monophosphate.
The molecule <smiles>N[C@@H](Cn1cccn1)C(O)=O</smiles> is 3-(pyrazol-1-yl)-L-alanine. It is also related to or classified as non-proteinogenic L-alpha-amino acid, L-alanine derivative.
The molecule <smiles>C(P(=O)(O)O)CN</smiles> is A phosphonic acid in which the hydrogen attached to the phosphorus of phosphonic acid is substituted by a 2-aminoethyl group. It has the role of metabolite. It has the role of mouse metabolite. It has the role of human metabolite. Its functional parent is phosphonic acid. It is also related to or classified as phosphonic acids, primary amino compound.
The molecule <smiles>C1=C(OCC2=CC=CC(=C2)C#N)C=C3OC(=C(O)C(=O)C3=C1O)C=4C=C(C(=CC4)O)O</smiles> is 3-[2-(3,4-Dihydroxy-phenyl)-3,5-dihydroxy-4-oxo-4H-chromen-7-yloxymethyl]-benzonitrile. It has the role of anticoronaviral agent. It is also related to or classified as hydroxyflavan.
The molecule <smiles>CN(C1=CC=CC=C1)C2=C(C=C(C=C2)C=C(CCC(=O)O)C3=NC4=CC=CC=C4S3)[N+](=O)[O-]</smiles> is 4-(1,3-benzothiazol-2-yl)-5-[4-(N-methylanilino)-3-nitrophenyl]-4-pentenoic acid. It is also related to or classified as aromatic amine, tertiary amino compound.
The molecule <smiles>C[C@H]1C/C=C/[C@@H](C[C@@H](OC(=O)C[C@@H](NC(=O)[C@H](N(C(=O)[C@@H](NC1=O)C)C)CC2=C(NC3=CC=CC=C32)Br)C4=CC=C(C=C4)O)C)C</smiles> is a cyclodepsipeptide isolated from Jaspis splendens. A derivative of jaspamide, it exhibits anti-tumour activity. It has a role as an antineoplastic agent, an animal metabolite and a marine metabolite. It is a cyclodepsipeptide, a macrocycle and an organobromine compound.
The molecule <smiles>C1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1N)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CN)O)O)O)N</smiles> is a kanamycin that is kanamycin A in which the 3''-amino group is replaced by a hydroxy group. It derives from a kanamycin A. It is a conjugate acid of a kanamycin D(3+).
The molecule <smiles>[O-]c1c(oc2ccccc2c1=O)-c1ccccc1</smiles> is A flavonoid oxoanion that is the conjugate base of flavonol. It is also related to or classified as flavonoid oxoanion.
The molecule <smiles>C(CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O[C@@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)O)O)O)O)O)O)O)O)O)N</smiles> is an alpha-D-glucoside that is the 2-aminoethyl glycoside of a pentasaccharide consisting of alpha-D-galactosyl, beta-D-glucuronosyl, beta-D-glucosyl, alpha-D-glucosyl and alpha-D-galactosyl residues, all linked sequentially (1->4). It is an alpha-D-galactoside and a pentasaccharide derivative.
The molecule <smiles>OC(=O)CCC([O-])=O</smiles> is A dicarboxylic acid monoanion resulting from the removal of a proton from one of the carboxy groups of succinic acid. It has the role of fundamental metabolite. It is a conjugate acid of succinate(2-). It is also related to or classified as succinate, dicarboxylic acid monoanion.
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=C(C=C3)F)[C@H](C)CO)C)CN(C)C</smiles> is N-[(3R,9S,10R)-9-[(dimethylamino)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]-4-fluorobenzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>S([C@]12C(=O)C3=C(C(O)=C(O[C@H]4O[C@@H](C(=O)O)[C@H](O)[C@H]([C@@H]4O)O)C=C3)C([C@]1(O)[C@@H](O[C@H](C2)CC(=O)OC)C)=O)[C@]56C(=O)C7=C(C(O)=CC=C7)C([C@]5(O)[C@@H](O[C@H](C6)CC(=O)OC)C)=O</smiles> is Naquihexcin H. It is also related to or classified as glycoside . It is also related to or classified as benzochromenone.
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCC(F)(F)F)[C@@H](C)CO)C)CN(C)CC3=CC=CC=C3</smiles> is 4,4,4-trifluoro-N-[(3R,9R,10S)-12-[(2S)-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]butanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.