mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CC=CC1=CC=C(C=C1)[C@H]2[C@@H](N([C@@H]2C#N)C(=O)CN3CCOCC3)CO</smiles> is LSM-12487. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CC1=CC(=O)[C@H]([C@]2([C@H]1C[C@@H]3[C@]45[C@@H]2[C@H]([C@@H]([C@]([C@@]4([C@H](C(=O)O3)O)O)(OC5)C)O)O)C)O</smiles> is a quassinoid that is 13,20-epoxypicras-3-ene substituted by hydroxy groups at positions 1, 11, 12, 14 and 15 and oxo groups at positions 2 and 16. Isolated from the ethanol extract of the stem of Brucea mollis, it exhibits cytotoxic activity. It has a role as a metabolite, an antineoplastic agent and a plant metabolite. It is a delta-lactone, a pentol, a quassinoid, an organic heteropentacyclic compound and a secondary alpha-hydroxy ketone. It derives from a hydride of a picrasane.
The molecule <smiles>CC(C)C1=C2C(C(=C(OC2=NN1)N)C#N)C3=CC=C(C=C3)OC(=O)C4=CC=CO4</smiles> is 2-furancarboxylic acid [4-(6-amino-5-cyano-3-propan-2-yl-2,4-dihydropyrano[2,3-c]pyrazol-4-yl)phenyl] ester. It is also related to or classified as pyranopyrazole, 2-furoate ester.
The molecule <smiles>CC(=O)N[C@@H](CCCC(=O)OP(=O)([O-])[O-])C(=O)[O-]</smiles> is an N-acyl-L-alpha-amino acid anion arising from deprotonation of the carboxy and phosphate OH groups of N-acetyl-L-2-aminoadipic acid 6-phosphate; major species at pH 7.3. It is a N-acyl-L-alpha-amino acid anion and an organophosphate oxoanion. It is a conjugate base of a N-acetyl-L-2-aminoadipic acid 6-phosphate.
The molecule <smiles>C(\CCCCCCCC/C=C/[C@H]([C@H](CO)NC(CCCCCCCCCCCCCCC)=O)O)=C\CCC</smiles> is N-hexadecanoyl-sphinga-4E,14Z-dienine. Its functional parent is hexadecanoate. Its functional parent is sphinga-4E,14Z-dienine(1+). It is also related to or classified as N-acyl-(4E,14Z)-sphingadienine .
The molecule <smiles>CC1=CSC(=N1)NC(=O)CSC2=NC3=C(C(=C(S3)C)C)C(=O)N2</smiles> is 2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)thio]-N-(4-methyl-2-thiazolyl)acetamide. It is also related to or classified as organic heterobicyclic compound, organonitrogen heterocyclic compound, organosulfur heterocyclic compound.
The molecule <smiles>C1C[C@H]2[C@@H](COC[C@@H](CN2C(=O)C3=CC=CC=C3F)O)O[C@H]1CC(=O)NCC4=CC(=C(C=C4)Cl)Cl</smiles> is 2-[(3R,6aS,8R,10aS)-1-[(2-fluorophenyl)-oxomethyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(3,4-dichlorophenyl)methyl]acetamide. It is also related to or classified as organohalogen compound . It is also related to or classified as carbonyl compound.
The molecule <smiles>C1[C@@H]2C=C[C@H]1[C@H]3[C@@H]2C(=O)N(C3=O)C4=CC=C(C=C4)C(=O)NC5=CC=CC6=C5N=CC=C6</smiles> is a dicarboximide having an exo bridged phthalimide structure, substituted at nitrogen by a 4-(quinolin-8-ylcarbamoyl)benzoyl group. It is a weak axin stabilizer, an analogue of IWR-1-endo. It has a role as an axin stabilizer. It is a dicarboximide and a bridged compound.
The molecule <smiles>O.O.O.O.O.O.O.O.[O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-].[Cd+2].[Cd+2].[Cd+2]</smiles> is a hydrate composed of cadmium sulfate and water in a 3:8 ratio. It is a hydrate and a cadmium salt. It contains a cadmium sulfate.
The molecule <smiles>CC1=CC(=C(C=C1)OC)NC(=S)NNC(=O)C2=CC=CC=C2Cl</smiles> is 1-[[(2-chlorophenyl)-oxomethyl]amino]-3-(2-methoxy-5-methylphenyl)thiourea. It is also related to or classified as organohalogen compound . It is also related to or classified as carbonyl compound.
The molecule <smiles>C1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)COP(=O)(O)OP(=O)(O)O)O</smiles> is a pyrimidine 2'-deoxyribonucleoside 5'-diphosphate and a deoxyuridine phosphate. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a conjugate acid of a dUDP(3-).
The molecule <smiles>C[C@@H](C(=O)CC(=O)C(=O)O)O</smiles> is a ketoaldonic acid that is rhamnonic acid which is lacking the 3-hydroxy group, while those at positions 2 and 4 have been oxidised to the corresponding ketones. It has a role as a bacterial metabolite. It is a hexonic acid and a ketoaldonic acid. It derives from a rhamnonic acid. It is a conjugate acid of a 2,4-didehydro-3-deoxy-L-rhamnonate.
The molecule <smiles>Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)[nH]c1=O</smiles> is A pyrimidine 2',3'-dideoxyribonucleoside compound having a 3'-azido substituent and thymine as the nucleobase. It has the role of antimetabolite. It has the role of antiviral drug. It has the role of HIV-1 reverse transcriptase inhibitor. It is also related to or classified as azide . It is also related to or classified as pyrimidine 2',3'-dideoxyribonucleoside.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(C(=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)O</smiles> is an N-acyl-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 27 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecaphytosphingosine.
The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)O[C@H]2[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[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O</smiles> is a (1->3)-beta-D-glucan consisting of 12 glucosyl residues linked in a linear sequence. It is an oligosaccharide and a (1->3)-beta-D-glucan.
The molecule <smiles>CN(C)c1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O</smiles> is A methyladenosine compound with two methyl groups attached to N(6) of the adenine nucleobase. Its functional parent is adenosine. It is also related to or classified as hydrocarbyladenosine.
The molecule <smiles>CC1=C(ON=C1C)NS(=O)(=O)C2=CC=C(C=C2)NC=CC(=O)C3=CC=NC=C3</smiles> is N-(3,4-dimethyl-5-isoxazolyl)-4-[(3-oxo-3-pyridin-4-ylprop-1-enyl)amino]benzenesulfonamide.  It is also related to or classified as sulfonamide . It is also related to or classified as benzenes.
The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC)O</smiles> is a 1,3-diglyceride in which the acyl groups at positions 1 and 3 are specified as oleoyl and linoleoyl respectively. It is a diacylglycerol 36:3 and a 1,3-diglyceride. It derives from an oleic acid and a linoleic acid.
The molecule <smiles>C1CCN(CC1)C2=C(C(=CC(=N2)C3=CC=CS3)C(F)(F)F)C#N</smiles> is 2-(1-piperidinyl)-6-thiophen-2-yl-4-(trifluoromethyl)-3-pyridinecarbonitrile. It is also related to or classified as nitrile . It is also related to or classified as pyridines.
The molecule <smiles>C[C@]12CC[C@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O)C)O</smiles> is an androstanoid that is 5alpha-androstane having a hydroxy substituent at the 3alpha-position and an oxo group at the 17-position. It is a metabolite of dehydroepiandrosterone. It has a role as an androgen, a human metabolite and a mouse metabolite. It is a 3alpha-hydroxy steroid, a 17-oxo steroid, an androstanoid and a C19-steroid. It derives from a hydride of a 5alpha-androstane.
The molecule <smiles>C(C(N1C=C(C2=CC=CC=C21)C3=C(C(C(C4=CN(C5=CC=CC=C45)C(CC)(C)C)=C(C3=O)O)=O)O)(C)C)C</smiles> is A member of the class of dihydroxy-1,4-benzoquinones that is asterriquinone in which the double bonds in both of the N-(3-methylbut-1-en-3-yl) groups have been reduced to single bonds. It is also related to or classified as dihydroxy-1,4-benzoquinones, asterriquinones.
The molecule <smiles>CNC(=[NH2+])NCCC[C@H]([NH3+])C([O-])=O</smiles> is the zwitterionic form of N(omega)-methyl-L-arginine in which the imino nitrogen has been protonated. It is a conjugate acid of N(omega)-methyl-L-arginine zwitterion. It is also related to or classified as guanidinium ion .
The molecule <smiles>C1C[NH+]=C(N[C@H]1[C@@H](C(=O)[O-])[NH3+])N</smiles> is an alpha-amino-acid cation obtained by deprotonation of the carboxy group and protonation of the amino and guanidino groups of (2S,3R)-capreomycidine. It is a conjugate acid of a (2S,3R)-capreomycidine.
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]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O[C@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O[C@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O</smiles> is an amino oligosaccharide that is a undecasaccharide derivative in which two tetrasaccharide branches, each formed from alpha-D-galactosyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannose, are linked (1->3) and (1->6) to the mannose residue of a trisaccharide chain consisting of mannose and two N-acetylglucosamine residues all linked beta(1->4) with a beta-configuration of the anomeric carbon of the N-acetylglucosamine residue at the reducing end. It has the role of epitope. It is also related to or classified as alpha-D-Galp-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-[alpha-D-Galp-(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)-D-GlcpNAc . It is also related to or classified as glucosamine oligosaccharide, amino oligosaccharide.
The molecule <smiles>[Na+].C(/C=C/C1=CC=C(C(=C1)OC)O)([O-])=O</smiles> is an organic sodium salt resulting from the replacement of the proton from the 3-hydroxy group of ferulic acid by a sodium ion. It has the role of antioxidant. It has the role of MALDI matrix material. It has the role of anti-inflammatory agent. It has the role of apoptosis inhibitor. It has the role of plant metabolite. It has the role of cardioprotective agent. It is also related to or classified as organic sodium salt.
The molecule <smiles>C(C(N1C=C(C2=CC=CC=C21)C3=C(C(C(C4=CN(C5=CC=CC=C45)C(C=C)(C)C)=C(C3=O)OC)=O)OC)(C)C)=C</smiles> is A member of the class of asterriquinones that is asterriquinone in which the hydrogens of both of the hydroxy groups have replaced by methyl groups. It is also related to or classified as asterriquinones.
The molecule <smiles>C(CCC(O)O)C/C=C\\C[C@H](CC/C=C/C=C\\[C@H](CCCC(=O)O)O)O</smiles> is a leukotriene that is 10,11-dihydroleukotriene B4 in which two of the methyl hydrogens at position 20 have been replaced by hydroxy groups. It is a leukotriene, a secondary alcohol, an aldehyde hydrate, a long-chain fatty acid and a hydroxy polyunsaturated fatty acid. It derives from a leukotriene B4.
The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)C(=O)NC(C)C</smiles> is (5S,6R,9S)-5-methoxy-14-[(2-methoxy-1-oxoethyl)amino]-3,6,9-trimethyl-2-oxo-N-propan-2-yl-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-8-carboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCC(=O)OP(=O)([O-])[O-]</smiles> is dianion of propanoyl phosphate arising from deprotonation of both OH groups of the phosphate. It is a conjugate base of a propanoyl phosphate.
The molecule <smiles>C(=O)(C1=CC=C(C=C1F)OCCCCCCN(CC=C)C)C=2C=CC(=CC2)Br.C(\C(O)=O)=C/C(O)=O</smiles> is A fumarate salt obtained by combining Ro 48-8071 with one molar equivalent of fumaric acid. An inhibitor of lanosterol synthase. It has the role of EC 5.4.99.7 (lanosterol synthase) inhibitor. It has the role of antineoplastic agent. It is also related to or classified as fumarate salt.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)N(CCCCC(C(=O)OC(C)CC(=O)NC1CCCCN(C1=O)O[Si](C2=CC=CC=C2)(C3=CC=CC=C3)C(C)(C)C)NC(=O)C4(COC(=N4)C5=CC=CC=C5O)C)O</smiles> is a carboxylic ester-lactam that is a synthetic DDM (didehydroxymycobactin)-like lipopeptide. It is a member of 1,3-oxazoles, a carboxylic ester, a lactam and a hydroxamic acid.
The molecule <smiles>N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]1[C@@H](COP(O)(O)=O)O[C@H]([C@@H]1O)n1cnc2c(N)ncnc12</smiles> is A puromycin 5'-phosphate compound lacking three methyl substituents (two from the exocyclic amino function of the adenine moiety and one from the phenolic function). It is also related to or classified as puromycin 5'-phosphate.
The molecule <smiles>[C@H]1(C2=C(C=C(OC)C(=C2)OC)CCN1)CC=3C[C@]4(C=5C=C(OC)C(OC)=CC5CCN4CC3CC)[H]</smiles> is A pyridoisoquinoline which was developed in response to the cardiovascular toxicity associated with emetine and results from the dehydrogenation of the heterotricylic ring of emetine. It is an antiprotozoal agent and displays antimalarial, antiamoebic, and antileishmanial properties. It has the role of antiprotozoal drug. It has the role of antimalarial. It has the role of antileishmanial agent. It is also related to or classified as isoquinolines, aromatic ether, pyridoisoquinoline.
The molecule <smiles>CC(CCCCCCCCCCCCCCCCCC(=O)[O-])O</smiles> is an (omega-1)-hydroxy fatty acid anion resulting from the deprotonation of the carboxy group of 19-hydroxyicosanoic acid. The major species at pH 7.3 It is an (omega-1)-hydroxy fatty acid anion and a hydroxy fatty acid anion 20:0. It is a conjugate base of a 19-hydroxyicosanoic acid.
The molecule <smiles>C1=COC(=C1)C=CC=C2C(=O)OC(=N2)C3=CC=C(C=C3)Cl</smiles> is 2-(4-chlorophenyl)-4-[3-(2-furanyl)prop-2-enylidene]-5-oxazolone. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@@H]2[C@@H](CO)OC(O)[C@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A tetrasaccharide that is lactose in which the hydroxy groups at the 3 and 2' positions have each been glycosylated by an alpha-L-fucosyl group. Its functional parent is 2'-fucosyllactose. Its functional parent is 3-fucosyllactose. It is also related to or classified as tetrasaccharide .
The molecule <smiles>CSCC[C@@H](C(=O)NC1=CC2=CC=CC=C2C=C1)N</smiles> is an L-methionine derivative that is the amide obtained by formal condensation of the carboxy group of L-methionine with the amino group of 2-naphthylamine. It is a 2-amino-4-(methylsulfanyl)-N-(2-naphthyl)butanamide and a L-methionine derivative. It is an enantiomer of a D-methionine 2-naphthylamide.
The molecule <smiles>CSC[C@H]1OC(O)[C@H](O)[C@@H]1O</smiles> is A thioribose consisting of D-ribofuranose in which the hydroxy group at position 3 is replaced by a methylthio group. Its functional parent is D-ribose.  It is also related to or classified as methyl sulfide . It is also related to or classified as thioribose.
The molecule <smiles>ClCC(=O)CCl</smiles> is A ketone that is propan-2-one in which a hydrogen at positions 1 and 3 have been replaced by chloro groups. It is used in the synthesis of citric acid. Also used as a solvent and as an intermediate in organic synthesis. Its functional parent is 1,3-dichloropropan-2-ol. It is also related to or classified as ketone . It is also related to or classified as organochlorine compound .
The molecule <smiles>C1[C@@H]([C@H](OC2=C1C(=C(C(=C2)O)[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)C9=CC(=C(C=C9)O)O)O</smiles> is a proanthocyanidin consisting of two (-)-epicatechin and one (+)-catechin units joined in sequence by (4beta->8)- and (4beta->6)-linkages. It has a role as a metabolite. It is a hydroxyflavan, a proanthocyanidin and a polyphenol. It derives from a (-)-epicatechin and a (+)-catechin.
The molecule <smiles>C1=CC(=C(C2=C1C(=O)C=C(N2)C(=O)O)O)O</smiles> is a hydroxyquinoline that is kynurenic acid in which the hydrogens at positions 7 and 8 are replaced by hydroxy groups. It is a quinolinemonocarboxylic acid and a hydroxyquinoline. It derives from a kynurenic acid. It is a conjugate acid of a 7,8-dihydroxykynurenate.
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)[C@@H](C)CO)C)CN(C)C(=O)CC4=CC=CC=C4</smiles> is N-[[(3R,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-[4-(trifluoromethyl)anilino]methyl]amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methyl-2-phenylacetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C/C(=C\\C=C\\C1=[N+](C2=C(C1)C=C(C=C2)S(=O)(=O)[O-])CCS(=O)(=O)O)/C=C/C=C\\3/CC4=C(N3CCS(=O)(=O)O)C=CC(=C4)S(=O)(=O)O</smiles> is a C7-cyanine dye having symmetrically-substituted 2-indolyl units at each end. It has a role as a fluorochrome. It derives from a C7-indocyanine.
The molecule <smiles>CC[C@@]1(C[C@@H]2C[C@@](C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)[C@]78CCN9[C@H]7[C@@](C=CC9)([C@H]([C@@]([C@@H]8N6C)(C(=O)N)O)O)CC)OC)C(=O)OC)O</smiles> is a vinca alkaloid, a methyl ester, an organic heterotetracyclic compound, an organic heteropentacyclic compound, a tertiary alcohol, a tertiary amino compound and a primary carboxamide. It has a role as an antineoplastic agent. It derives from a vincaleukoblastine.
The molecule <smiles>CCN1C=C(C(=O)C2=C1N=C(C=C2)C)C(=O)O</smiles> is a monocarboxylic acid comprising 1,8-naphthyridin-4-one substituted by carboxylic acid, ethyl and methyl groups at positions 3, 1, and 7, respectively. An orally administered antibacterial, it is used in the treatment of lower urinary-tract infections due to Gram-negative bacteria, including the majority of E. coli, Enterobacter, Klebsiella, and Proteus species. It has a role as an antibacterial drug, a DNA synthesis inhibitor and an antimicrobial agent. It is a monocarboxylic acid, a 1,8-naphthyridine derivative and a quinolone antibiotic. It is a conjugate acid of a nalidixic acid anion.
The molecule <smiles>C(CC(=O)O)CN</smiles> is a gamma-amino acid that is butanoic acid with the amino substituent located at C-4. It has a role as a signalling molecule, a human metabolite, a Saccharomyces cerevisiae metabolite and a neurotransmitter. It is a gamma-amino acid and a monocarboxylic acid. It derives from a butyric acid. It is a conjugate acid of a gamma-aminobutyrate. It is a tautomer of a gamma-aminobutyric acid zwitterion.
The molecule <smiles>C1=CC2=C(C(=C1)Cl)NC=C2CC(=N)C(=O)[O-]</smiles> is the conjugate base of 2-iminio-3-(7-chloroindol-3-yl)propionate arising from deprotonation of the iminio function. It is a conjugate base of a 2-iminio-3-(7-chloroindol-3-yl)propionate.
The molecule <smiles>C1COCCC1C(=O)N2CC3(C2)[C@H]([C@@H](N3CC4=CC=CC=C4F)CO)C5=CC=CC=C5</smiles> is [(2R,3S)-1-[(2-fluorophenyl)methyl]-2-(hydroxymethyl)-3-phenyl-1,6-diazaspiro[3.3]heptan-6-yl]-(4-oxanyl)methanone. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C1=CC=C(C=C1)[C@H]2[C@@H](N([C@@H]2CO)CC3=CN=CC=C3)CNC(=O)C4=CC=CC=N4</smiles> is N-[[(2R,3S,4S)-4-(hydroxymethyl)-3-phenyl-1-(3-pyridinylmethyl)-2-azetidinyl]methyl]-2-pyridinecarboxamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=C(ON=C3C)C)[C@H](C)CO)C)CN(C)CC4=CC5=C(C=C4)OCO5</smiles> is N-[(3S,9S,10R)-9-[[1,3-benzodioxol-5-ylmethyl(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]-3,5-dimethyl-4-isoxazolesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1=CSC(=C1)C[C@H](C(=O)O)N</smiles> is an alanine derivative that is D-alanine in which one of the methyl hydrogens is replaced by a 2-thienyl group. It is a D-alpha-amino acid and a member of thiophenes. It derives from a D-alanine.
The molecule <smiles>CC(=CC1C2=C(C3=C(O1)C=C(C=C3)O)OC4=C(C2=O)C(=CC5=C4C=CC(O5)(C)C)O)C</smiles> is an extended flavonoid that is cyclomulberrin in which the hydroxy group at position 10 has undergone oxidative cyclisation to position 3 of the 3-methylbut-2-en-1-yl substituent, with migration of the double bond into conjugation with the aromatic ring. It is a moderate inhibitor of acetylcholinesterase (IC50 = 16.2 - 36.6 muM), and a strong inhibitor of platelet-activating factor (PAF; 1-O-alkyl-2-acetyl-sn-glycero-3-phosphocholine) induced platelet aggregation. It has a role as a plant metabolite, an EC 3.1.1.7 (acetylcholinesterase) inhibitor, a platelet aggregation inhibitor and an EC 1.14.18.1 (tyrosinase) inhibitor. It is an extended flavonoid, an organic heteropentacyclic compound, a cyclic ketone and a polyphenol. It derives from a cyclomulberrin.
The molecule <smiles>CC(=O)N[C@@H](CCCN)C(=O)O</smiles> is an N(2)-acyl-L-ornithine where the acyl group is specified to be acetyl. It has a role as a human metabolite, an Escherichia coli metabolite, a Saccharomyces cerevisiae metabolite and a mouse metabolite. It is an acetyl-L-ornithine and a N2-acyl-L-ornithine. It is a tautomer of a N(2)-acetyl-L-ornithine zwitterion.
The molecule <smiles>CCCCC[C@@H](/C=C/C=C/C/C=C\\CCCC(=O)O)O</smiles> is a trienoic fatty acid that consists of (5Z,8E,10E)-heptadeca-5,8,10-trienoic acid bearing an additional 12S-hydroxy substituent. It is a conjugate acid of a 12(S)-HHTrE(1-).
The molecule <smiles>Cn1cc([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O</smiles> is A methylpseudouridine in which the methyl group is located at position N-1 on the uracil ring. It is also related to or classified as methylpseudouridine.
The molecule <smiles>C[C@@]12CC[C@]3(CC(=O)C(C=C3[C@H]1CC[C@H]4[C@]2(CC[C@@H]5[C@@]4(CCC(=O)C5(C)C)C)C)(C)C)C(=O)O</smiles> is a pentacyclic triterpenoid that is olean-18-ene substituted by a carboxy group at position 28 and oxo groups at positions 3 and 21 respectively. Isolated from the leaves of Acacia aulacocarpa, it exhibits inhibitory activity against Tie2 kinase (EC 2.7.10.1) as well as modest activity against a variety of cultured mammalian cells. It has a role as a metabolite and an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor. It is a pentacyclic triterpenoid and a dioxo monocarboxylic acid. It derives from a hydride of an oleanane.
The molecule <smiles>C[C@@H]1[C@@H](CN(C(=O)C2=CC=CC(=C2OCC[C@H]3CC[C@H]([C@@H](O3)CN(C1=O)C)OC)C#N)C)OC</smiles> is LSM-41566. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(C)[NH2+]C[C@H](C1=CC(=CC(=C1)O)O)O</smiles> is an organic cation obtained by protonation of the secondary amino function of (S)-orciprenaline. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a (S)-orciprenaline. It is an enantiomer of a (R)-orciprenaline(1+).
The molecule <smiles>CC(=O)Nc1ccc2c(cccc2c1S(O)(=O)=O)S(O)(=O)=O</smiles> is A naphthalene-1,5-disulfonic acid with an acetamido group at the 2-position. It has the role of epitope. It is also related to or classified as naphthalenesulfonic acid.
The molecule <smiles>COC1=CC(=C(C=C1C2=COC3=CC(=C(C=C3C2=O)OC)O)OC)OC</smiles> is a member of the class of 7-hydroxyisoflavones that is isoflavone having four methoxy substituents at the 2'-, 4'-, 5'- and 6-positions and a hydroxy group at position 7. It is a member of 7-hydroxyisoflavones and a member of 4'-methoxyisoflavones. It is a conjugate acid of a dalnigrein(1-).
The molecule <smiles>CN(C)C1=CC2C(=NC3=C(S2)C=C(C=C3)N(C)C)C=C1</smiles> is a member of the class of phenothiazines that is 4aH-phenothiazine substituted by dimethylamino groups at positions 3 and 7. It is a member of phenothiazines and a tertiary amino compound. It is a conjugate base of a 3,7-bis(dimethylamino)phenothiazin-5-ium. It derives from a hydride of a 4aH-phenothiazine.