mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CC(=O)N(CCCC[C@@H](C(=O)O)NC(=O)CC(CC(=O)O)(C(=O)O)O)O</smiles> is an L-lysine derivative that is N(alpha)-citryl-L-lysine having hydroxy and acetyl substituents attached to the side-chain amino group. It derives from a citric acid. It is a conjugate acid of a N(alpha)-citryl-N(epsilon)-acetyl-N(epsilon)-hydroxylysine(3-).
The molecule <smiles>CC1=CC(=CC2=C1O[C@](CC2)(C)CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)O</smiles> is a tocotrienol that is chroman-6-ol substituted by methyl groups at positions 2 and 8 and a farnesyl chain at position 2. It has a role as a plant metabolite and a NF-kappaB inhibitor. It is a tocotrienol and a vitamin E.
The molecule <smiles>CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H]([NH3+])CC1=CC=CC=C1)C(N)=O</smiles> is A peptide cation that is the conjugate acid of L-Phe-L-Phe-Gly-L-Leu-L-Met-NH2, arising from the protonation of the N-terminal amino group. Major species at pH 7.3. It is a conjugate acid of L-Phe-L-Phe-Gly-L-Leu-L-Met-NH2. It is also related to or classified as peptide cation.
The molecule <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1OC(=C[C@H](O)[C@H]1OS(O)(=O)=O)C(O)=O</smiles> is an oligosaccharide sulfate that is 2-acetamido-2-deoxy-3-O-(4-deoxy-alpha-L-threo-hex-4-enopyranuronosyl)-beta-D-galactopyranose in which the hydroxy group at position 2 of the 4-deoxy-hex-4-enopyranuronosyl moiety is converted to the corresponding sulfate derivative. Its functional parent is beta-D-4-deoxy-Delta(4)-GlcpA-(1->3)-beta-D-GalpNAc. It is a conjugate acid of 4-deoxy-Delta(4)-beta-D-GlcpA2S-(1->3)-beta-D-GalpNAc(2-). It is also related to or classified as oligosaccharide sulfate.
The molecule <smiles>CC1=CC=CC=C1S(=O)(=O)N2[C@@H]([C@H]([C@@H]2C#N)C3=CC=C(C=C3)C#CC4CC4)CO</smiles> is (2R,3S,4S)-3-[4-(2-cyclopropylethynyl)phenyl]-4-(hydroxymethyl)-1-(2-methylphenyl)sulfonyl-2-azetidinecarbonitrile. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C[C@@]12CC3=C([C@](C(=N3)/C=C\\4/[C@H]([C@]([C@@](N4)(C5=C([C@@](C(=N5)CC(=N1)C(=C2CC(=O)O)CCC(=O)O)(C)CCC(=O)O)CC(=O)O)C)(C)CC(=O)O)CCC(=O)O)(C)CC(=O)O)CCC(=O)O</smiles> is the intermediate in the biosynthesis of vitamin B12 from uroporphyrinogen III in which six methyl groups have been introduced into the tetrapyrrole framework, together with ring contraction. It is a conjugate acid of a precorrin-6X(8-) and a precorrin-6A(7-).
The molecule <smiles>CC(=O)O[C@@H]1[C@H](OC2=C(C1=O)C(=C(C(=C2)O)OC)O)C3=CC=C(C=C3)O</smiles> is a trihydroxyflavanone that is aromadendrin 3-O-acetate substituted by a methoxy group at position 6. It is an acetate ester, a monomethoxyflavanone, a trihydroxyflavanone and a member of 4'-hydroxyflavanones. It derives from a (+)-dihydrokaempferol.
The molecule <smiles>CC(C)N(C[C@@H]1[C@@H]([C@H](N1)CO)C2=CC=CC=C2)S(=O)(=O)C3=CC=CC=C3</smiles> is N-[[(2S,3S,4S)-4-(hydroxymethyl)-3-phenyl-2-azetidinyl]methyl]-N-propan-2-ylbenzenesulfonamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>COC(=O)c1ccccc1C(=O)OC</smiles> is Dimethyl phthalate. It is also related to or classified as methyl ester .  It is also related to or classified as diester . It is also related to or classified as phthalate ester.
The molecule <smiles>COC1=CC=C(C=C1)C2=CC(=O)C3=CC=CC=C3O2</smiles> is 2-(4-methoxyphenyl)-1-benzopyran-4-one. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>C(C(=O)CC(=O)O)C(=O)/C=C/C(=O)O</smiles> is an oxo dicarboxylic acid and a beta-diketone. It derives from an oct-2-enedioic acid. It is a conjugate acid of a 4-fumarylacetoacetate(2-).
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@H](C)CO)C)CN(C)CC3CCCCC3</smiles> is 1-[(3S,9R,10S)-9-[[cyclohexylmethyl(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-propan-2-ylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@]12CCC(=O)C([C@@H]1CC=C3[C@@H]2CC[C@@]4([C@@]3(CC[C@H]4C(CC(=O)[C@H]5C(O5)(C)C)C(=O)O)C)C)(C)C</smiles> is a tirucallane triterpenoid found in Dysoxylum lenticellatum. It has a role as a plant metabolite. It is a cyclic terpene ketone, an epoxide and a tirucallane triterpenoid.
The molecule <smiles>O=C1C=C2[C@@]3(O)[C@@]([C@]4(C=5NC=6C=CC(=CC6C5C[C@@H]4CC3)C(C=C)(C)C)C)(CC[C@@]27O[C@@H]1C(O7)(C)C)C</smiles> is beta-aflatrem. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>C1CCC(CC1)N2C(=O)C3=C(N=C2NN)SC4=C3CCN(C4)CC5=CC=CC=C5</smiles> is 3-cyclohexyl-2-hydrazinyl-7-(phenylmethyl)-6,8-dihydro-5H-pyrido[2,3]thieno[2,4-b]pyrimidin-4-one. It is also related to or classified as organic heterobicyclic compound, organonitrogen heterocyclic compound, organosulfur heterocyclic compound.
The molecule <smiles>CC(=CCC/C(=C/CC1=C(C(=C2C(=C1O)C=CC(O2)(C)C)C(=O)/C=C/C3=CC(=C(C=C3)O)O)O)/C)C</smiles> is a member of the class of chalcones that is chalcone substituted by hydroxy groups at positions 3, 4, 2' and 4', a geranyl group at position 3' and a 6,6-dimethyl-3,6-dihydro-2H-pyran ring fused across positions 5' and 6'. Isolated from the fruits of Mallotus philippensis, it exhibits anti-inflammatory and immunoregulatory activities. It has a role as a metabolite, an anti-inflammatory agent, a cyclooxygenase 2 inhibitor and an EC 1.14.13.39 (nitric oxide synthase) inhibitor. It is a member of chalcones, a chromenol and a polyphenol.
The molecule <smiles>CC1=NC2=CC=CC=C2N=C1C</smiles> is a quinoxaline derivative in which the quinoxaline (1,4-naphthyridine) skeleton is substituted with a methyl group at each of positions C-2 and C-3.
The molecule <smiles>CCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)O)O</smiles> is a 1-alkyl-sn-glycerol 3-phosphate in which the 1-alkyl group is specified as hexadecyl. It is a conjugate acid of a 1-hexadecyl-sn-glycero-3-phosphate(2-).
The molecule <smiles>CC(C)N(CCC1=CNC2=C1C=C(C=C2)OC)C(C)C</smiles> is a member of tryptamines. It has a role as a hallucinogen. It derives from a N,N-diisopropyltryptamine and an O-methylserotonin.
The molecule <smiles>O=C1OCC(C)=C(C(=C1)OC)CO</smiles> is Luteoxepinone. It is also related to or classified as enol ether . It is also related to or classified as enone .
The molecule <smiles>C1C[C@H]2C(=O)NC(=CN2C1)CC3=CNC4=CC=CC=C43</smiles> is a member of the class of indoles that is 1H-indole substituted by a [(8aS)-1-oxo-1,2,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl group at position 3. It is a member of indoles and a pyrrolopyrazine.
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)CN(C)C(=O)CCC(F)(F)F</smiles> is N-[[(3R,9R,10S)-16-[(4-chlorophenyl)sulfonylamino]-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-9-yl]methyl]-4,4,4-trifluoro-N-methylbutanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCCCCCCCCCC/C=C/[C@H]([C@H](COC1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[NH3+])O</smiles> is an ammonium ion that is obtained by protonation of the amino group of D-glucosylsphingosine. Major species at pH 7.3. It is a conjugate acid of a D-glucosylsphingosine.
The molecule <smiles>[O-]C(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H]4CCCN4C(=O)[C@@H]([NH3+])CCCNC(N)=[NH2+]</smiles> is substance P(1-8)(2+). Its functional parent is substance P(3+). It is also related to or classified as oligopeptide .
The molecule <smiles>C[C@@H]1[C@@H]([C@@H]([C@H](C(O1)C2=C3C(=C(C=C2)O)C(=CC4=C3OC(=O)C5=C4C(=CC(=C5)C=C)OC)OC)O)N(C)C)OC(=O)C</smiles> is a C-glycosylated naphthoisochromene derivative obtained from Streptomyces ravidus; exhibits antibiotic and anticancer properties. It has a role as an antimicrobial agent, an antineoplastic agent and a bacterial metabolite. It is a naphthoisochromene, an aromatic ether, a member of phenols, an olefinic compound, a C-glycosyl compound, a tertiary amine and an acetate ester.
The molecule <smiles>C1=COC(=C1)C2=CC(=NO2)C(=O)NC3=CN(N=C3)CC4=CC=C(C=C4)F</smiles> is N-[1-[(4-fluorophenyl)methyl]-4-pyrazolyl]-5-(2-furanyl)-3-isoxazolecarboxamide. It is also related to or classified as heteroarene . It is also related to or classified as aromatic amide.
The molecule <smiles>[H]C(=CC([H])=CC([H])=C1N(CC)c2ccccc2C1(C)C)C=C([H])C1=[N+](CC)c2ccccc2C1(C)C</smiles> is the cationic form of a C7 cyanine dye having 1-ethyl-3,3-dimethylindoleinine units at each end. It has the role of fluorochrome. It is also related to or classified as cyanine dye, indolium ion.
The molecule <smiles>CCN(C[C@@H]1[C@@H]([C@H](N1)CO)C2=CC=C(C=C2)C=CC)C(=O)CN3CCOCC3</smiles> is LSM-41448. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CC1=C(C=CC2=C1OC(=O)C(=C2[O-])NC(=O)C3=CC(=C(C=C3)O)CC=C(C)C)O</smiles> is an organic anion obtained by selective deprotonation of the 4-hydroxy group on the chromene ring of novobiocic acid. It is a conjugate base of a novobiocic acid.
The molecule <smiles>C[C@H]([C@@H](C(=O)O)NC(=O)[C@H](CCSC)N)O</smiles> is a dipeptide formed from L-methionine and L-threonine residues. It has a role as a metabolite. It derives from a L-methionine and a L-threonine.
The molecule <smiles>FC1=CC=C(C=C1)C(=O)N(CC1CC1)C1=C(F)C(=CC=C1)C(=O)NC1=C(C=C(C=C1Br)C(F)(C(F)(F)F)C(F)(F)F)C(F)(F)F</smiles> is A member of the class of benzamides that is benzene in which the hydrogens at positions 1, 2 and 3 are substituted by [2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]aminocarbonyl, fluoro, and (cyclopropylmethyl)(4-fluorobenzoyl)nitrilo groups, respectively. It is an insecticide developed by CAC Shanghai International Trading Co Ltd., China. It has the role of agrochemical. It is also related to or classified as secondary carboxamide . It is also related to or classified as tertiary carboxamide .       It is also related to or classified as monofluorobenzenes . It is also related to or classified as benzamides, dicarboxylic acid diamide, bromobenzenes, organofluorine insecticide, cyclopropanes, (trifluoromethyl)benzenes.
The molecule <smiles>CC(=O)NC1=CC=C(C=C1)C2=NN=C(SC2)NCC3CCCO3</smiles> is N-[4-[2-(2-oxolanylmethylamino)-6H-1,3,4-thiadiazin-5-yl]phenyl]acetamide. It is also related to or classified as anilide . It is also related to or classified as acetamides.
The molecule <smiles>[C@@H]1(N2C(N=C(N)C(=C2)F)=O)O[C@H](COP([O-])([O-])=O)[C@H]([C@H]1O)O</smiles> is A 5-fluorocytidine 5'-monophosphate that results from the removal of two protons from the phosphate group; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>CN\\1C2=CC=CC=C2O/C1=C\\C3=CC=[N+](C=C3)CCC[N+](C)(C)C</smiles> is an unsymmetrical cationic C1 cyanine dye having 1,3-benzoxazol-2-yl and pyridinium-4-yl substituents. It has a role as a fluorochrome. It is a cyanine dye, a quaternary ammonium ion, a benzoxazolium ion and a pyridinium ion.
The molecule <smiles>[O-]C(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H]3CCCN3C(=O)[C@@H]([NH3+])CCCNC(N)=[NH2+]</smiles> is substance P(1-7)(2+). Its functional parent is substance P(3+). It is also related to or classified as oligopeptide .
The molecule <smiles>CC1CC=NC1C(=O)NCCCCC(C(=O)O)N</smiles> is an N-acyl-amino acid that is lysine in which one of the amino nitrogens at position N6 is replaced by a 3-methyl-3,4-dihydro-2H-pyrrole-2-carbonyl group. It is a lysine derivative, a N-acyl-amino acid, a pyrroline and a secondary carboxamide.
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=CC=C(C=C4)C(F)(F)F</smiles> is N-[(3S,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-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>Nc1ccc(CNC2=[NH+]CCCC2)cc1</smiles> is A carboxamidinium ion consisting of 2,3,4,5-tetrahydropyridinium having a (4-aminobenzyl)amino group at the 2-position. It has the role of epitope. It is also related to or classified as carboxamidinium ion.
The molecule <smiles>CC1=CC=C(C=C1)CN2C=CC(=N2)NC(=O)C3=NN(C=C3Cl)C</smiles> is 4-chloro-1-methyl-N-[1-[(4-methylphenyl)methyl]-3-pyrazolyl]-3-pyrazolecarboxamide. It is also related to or classified as heteroarene . It is also related to or classified as aromatic amide.
The molecule <smiles>C(C(C(F)(F)F)(F)F)(C(C(F)(F)F)(F)F)(F)F</smiles> is a fluorocarbon that is pentane in which all of the hydrogens have been replaced by fluorines. It has a role as a radioopaque medium and an ultrasound contrast agent. It is a fluoroalkane and a fluorocarbon. It derives from a hydride of a pentane.
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)CN(C)C(=O)CCC(F)(F)F</smiles> is N-[[(3R,9S,10S)-16-[(4-chlorophenyl)sulfonylamino]-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-9-yl]methyl]-4,4,4-trifluoro-N-methylbutanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCC1C(O1)CCCCCCCC</smiles> is a 1,2-diacyl-sn-glycero-3-phosphocholine in which the acyl groups at positions 1 and 2 are specified as hexadecanoyl and 9,10-epoxyoctadecanoyl respectively. It has a role as a mouse metabolite. It derives from a hexadecanoic acid and a 9,10-epoxyoctadecanoic acid.
The molecule <smiles>CC(C)C1C(C)C(C)(C)c2cc(C)c(cc12)C(C)=O</smiles> is an indane derivative in which the indane skeleton is substituted by geminal methyl groups at C-1, by single methyl groups at C-2 and C-6, by an isopropyl group at C-3 and by an acetyl group at C-6.  It is a constituent of musk odorant. It has the role of fragrance. It has the role of odorant receptor agonist. It is also related to or classified as indanes, methyl ketone, aromatic ketone.
The molecule <smiles>C1=CC(=NC(N1[C@@H]2O[C@H](COP([O-])(=O)[O-])[C@H]([C@H]2O)O)=S)N</smiles> is A 2-thiocytidine 5'-monophosphate that results from the removal of two protons from the phosphate group; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>C1CCC(C1)NC(=O)N2[C@@H]([C@@H](C23CN(C3)C(=O)C4CCC4)C5=CC=CC=C5)CO</smiles> is (2S,3S)-6-[cyclobutyl(oxo)methyl]-N-cyclopentyl-2-(hydroxymethyl)-3-phenyl-1,6-diazaspiro[3.3]heptane-1-carboxamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CCOC(=O)C1=C(C2=C(N=C(N=C2S1)C)NC3=CC=C(C=C3)OC)C</smiles> is 4-(4-methoxyanilino)-2,5-dimethyl-6-thieno[2,3-d]pyrimidinecarboxylic acid ethyl ester. It is also related to or classified as thienopyrimidine . It is also related to or classified as organic heterobicyclic compound, organonitrogen heterocyclic compound, organosulfur heterocyclic compound.
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[C@@H]2[C@H]([C@@H](O[C@@H]([C@@H]2O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)NC(=O)C)CO)O)O)O</smiles> is an amino trisaccharide consisting of N-acetyl-beta-D-galactosaminyl and 5-glycoloyl-alpha-neuraminyl residues linked respectively (1->4) and (2->3) to beta-D-galactose. It has a role as an epitope.
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=CS3)[C@@H](C)CO)C)CN(C)C(=O)CCCN(C)C</smiles> is 4-(dimethylamino)-N-[[(3S,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-(thiophen-2-ylsulfonylamino)-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbutanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC1=CC=C(C=C1)S(=O)(=O)O.C1CN(C[C@H]1N)C2=C(C=C3C(=O)C(=CN(C3=N2)C4=C(C=C(C=C4)F)F)C(=O)O)F.O</smiles> is a hydrate that is the monohydrate form of (S)-tosufloxacin tosylate. It contains a (S)-tosufloxacin tosylate. It is an enantiomer of a (R)-tosufloxacin tosylate hydrate.
The molecule <smiles>CC(=O)OCOC(=O)CN(CC(=O)OCOC(C)=O)C(CCCCNC(=O)CCC1=[N+]2C(C=C1)=Cc1ccc(-c3ccc[nH]3)n1[B-]2(F)F)C(=O)OCOC(C)=O</smiles> is A BODIPY dye-based amide conjugate. It has the role of fluorochrome. Its functional parent is 4,4-difluoro-4-bora-3a,4a-diaza-s-indacene. It is also related to or classified as BODIPY dye.
The molecule <smiles>C[C@@H](CC(=O)O)O</smiles> is the S-enantiomer of 3-hydroxybutyric acid; a normal human metabolite, that has been found elevated in geriatric patients remitting from depression. It is a conjugate acid of a (S)-3-hydroxybutyrate. It is an enantiomer of a (R)-3-hydroxybutyric acid.
The molecule <smiles>C[C@@H]1[C@@H]([C@@H](C2=CC(=C(C(=C2C3=C(C4=C(C=C3[C@@H]1O)OCO4)OC)OC)OC)OC)O)C</smiles> is a lignan with a dibenzocyclooctadiene skeleton isolated from Kadsura ananosma. It has a role as a metabolite and a plant metabolite. It is a lignan, an organic heterotetracyclic compound, an oxacycle, an aromatic ether and a diol.
The molecule <smiles>CCC1=NN=C(S1)NS(=O)(=O)C2=CC=C(C=C2)NC=C3C(=NN(C3=O)C4=CC=C(C=C4)C)C</smiles> is N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[[3-methyl-1-(4-methylphenyl)-5-oxo-4-pyrazolylidene]methylamino]benzenesulfonamide.  It is also related to or classified as sulfonamide . It is also related to or classified as benzenes.
The molecule <smiles>C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]\\2[C@@]1(CCC/C2=C\\C=C/3\\C[C@H](CCC3=C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)C</smiles> is a steroid glucosiduronic acid that is calcidiol in which the hydroxy hydrogen at position 3 has been replaced by a beta-D-glucuronyl residue. It has a role as a human xenobiotic metabolite. It is a beta-D-glucosiduronic acid, a member of D3 vitamins and a steroid glucosiduronic acid. It derives from a calcidiol. It is a conjugate acid of a calcidiol 3-O-(beta-D-glucuronate).
The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OC[C@H](COP(=O)([O-])[O-])O)OC(=O)CCCCCCC/C=C\\CCCCCCCC</smiles> is a 3-(3-sn-phosphatidyl)-sn-glycerol 1-phosphate(3-) arising from deprotonation of all three free phosphate OH groups of 1,2-dioleoyl-sn-glycero-3-phospho-(1'-sn-glycerol-3'-phosphate); major species at pH 7.3. It is a conjugate base of a 1,2-dioleoyl-sn-glycero-3-phospho-(1'-sn-glycerol-3'-phosphate).
The molecule <smiles>CCCC1=NC(=C2N1N=C(NC2=O)C3=C(C=CC(=C3)S(=O)(=O)N4CCN(CC4)CC)OCC)C</smiles> is the sulfonamide resulting from formal condensation of the sulfo group of 4-ethoxy-3-(5-methyl-7-propylimidazo[5,1-f][1,2,4]triazin-4(1H)-one-2-yl)benzenesulfonic acid and the secondary amino group of 4-ethylpiperazine. It has a role as a vasodilator agent and an EC 3.1.4.* (phosphoric diester hydrolase) inhibitor. It is a N-alkylpiperazine, an imidazotriazine and a N-sulfonylpiperazine.
The molecule <smiles>CC1CCC2=C(C1)SC(=C2C#N)NC(=O)C3=NOC(=C3)C</smiles> is N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-methyl-3-isoxazolecarboxamide. It is also related to or classified as heteroarene . It is also related to or classified as aromatic amide.
The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@H]([C@@H]2OC(=O)C)O[C@@H]3[C@H]([C@@H](O[C@@H]([C@H]3O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)CO)O)NC(=O)C)C)O)O[C@H]5[C@@H]([C@@H]([C@H]([C@@H](O5)C)O)OC(=O)C)O)O)O</smiles> is a polysaccharide derivative comprised of a [2)-alpha-L-Rhap(III)-(1->2)-alpha-L-Rhap(II)-(1->3)-alpha-L-Rhap(I)-(1->3)-beta-D-GlcpNAc-(1->] tetrasaccharide repeat modified by the (1->4) linkage of an alpha-D-glucosyl group to the GlcNAc residue and by addition of acetyl groups to O-2 of 80% of the Rha(I) residues and to either O-3 or O-4 of many of the Rha(III) residues (70% to O-3; 15% to O-4). The structure provided is representative of that in Shigella flexneri serotype 1b and shows the most common repeating unit. It has a role as an antigen.
The molecule <smiles>[O-]C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H]2CCCN2C(=O)[C@@H]([NH3+])CCCNC(N)=[NH2+]</smiles> is substance P(1-6)(2+). Its functional parent is substance P(3+). It is also related to or classified as oligopeptide .
The molecule <smiles>CCCCCCCCCCCCCC</smiles> is a straight chain alkane consisting of 14 carbon atoms. It has a role as a plant metabolite and a volatile oil component.
The molecule <smiles>C1=C(C(NC(N1[C@@H]2O[C@H](COP([O-])(=O)[O-])[C@H]([C@H]2O)O)=O)=O)O</smiles> is A 5-hydroxyuridine 5'-monophosphate that results from the removal of two protons from the phosphate group; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion.
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)OC1[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 a polyprenyl glycosyl phosphate and a mannose phosphate. It is a conjugate acid of a D-mannosyl undecaprenyl phosphate(1-).
The molecule <smiles>CC1=C(SC2=C1C(=N[C@H](C3=NN=C(N32)C)CC(=O)OC(C)(C)C)C4=CC=C(C=C4)Cl)C</smiles> is a member of the class of thienotriazolodiazepines that is the tert-butyl ester of [(6S)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl]acetic acid. An inhibitor of bromodomain-containing protein 4 that exhibits anti-cancer and cardioprotective properties. It has a role as a bromodomain-containing protein 4 inhibitor, a cardioprotective agent, an antineoplastic agent, an anti-inflammatory agent, an angiogenesis inhibitor and an apoptosis inducer. It is a thienotriazolodiazepine, an organochlorine compound, a carboxylic ester and a tert-butyl ester.
The molecule <smiles>O=C1O[C@@H](C=2C(O)=C(O)C(=CC2C1=C3C(=O)C=C(O)C4=C3C=C5[C@@H](O)C(=C)OC(C5=C4O)=O)O)CCCCCCC</smiles> is Cytosporacin. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>COC1=CC=C(C=C1)C=CC(=O)NC(=S)NNC(=O)C2=CC=CO2</smiles> is N-[[[2-furanyl(oxo)methyl]hydrazo]-sulfanylidenemethyl]-3-(4-methoxyphenyl)-2-propenamide. Its functional parent is cinnamic acid. It is also related to or classified as olefinic compound.
The molecule <smiles>CC[O-].[Na+]</smiles> is an organic monosodium salt that has ethoxide as the counterion. It has a role as a nucleophilic reagent. It contains an ethoxide.
The molecule <smiles>O=C(N[C@H](CC(=O)NN(CC(=O)O)C)CCCN)[C@@H](N)CC(C)C</smiles> is Leucyl-3-epi-deoxynegamycin. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CC(=O)NC1=CC=C(C=C1)S(=O)(=O)NC2=NC(=CC(=N2)OC)OC</smiles> is a sulfonamide that is benzenesulfonamide substituted by an acetylamino group at position 4 and a 4,6-dimethoxy-pyrimidin-2-yl group at the nitrogen atom. It is a metabolite of the sulfonamide antibiotic sulfadimethoxine. It has a role as a marine xenobiotic metabolite. It is a sulfonamide, a member of acetamides and a member of pyrimidines.
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@H](C)CO)C)CN(C)S(=O)(=O)C4=CC=C(C=C4)F</smiles> is N-[(3S,9R,10S)-9-[[(4-fluorophenyl)sulfonyl-methylamino]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]cyclohexanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.