mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>COC1=CC(=CC(=C1OC)OC)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC</smiles> is a tetramethoxyflavone that is myricetin in which the hydroxy groups at positions 3, 3', 4' and 5' are replaced by methoxy groups. It is isolated from Bridelia ferruginea, a subtropical medicinal plant widely used in traditional African medicine. It has a role as a plant metabolite. It is a tetramethoxyflavone, a dihydroxyflavone and a member of 3'-methoxyflavones. It derives from a myricetin.
The molecule <smiles>[H][C@@]12C[C@]1([H])[C@@]1(C)C(=CC2=O)C(Cl)=C[C@@]2([H])[C@]3([H])CC[C@](OC(C)=O)(C(C)=O)[C@@]3(C)CC[C@]12[H]</smiles> is A steroid ester resulting from the formal condensation of the carboxy group of acetic acid with the 17-hydroxy group of cyproterone. It is an antiandrogenic drug which has recently been recognized to promote the occurrence and growth of intracranial meningiomas. It has the role of geroprotector. It has the role of androgen antagonist. It has the role of progestin. Its functional parent is cyproterone.  It is also related to or classified as acetate ester .  It is also related to or classified as 3-oxo-Delta(4) steroid . It is also related to or classified as 20-oxo steroid, steroid ester, chlorinated steroid.
The molecule <smiles>[Na+].[Na+].[Ca++].[O-]C(=O)CN(CCN(CC([O-])=O)CC([O-])=O)CC([O-])=O</smiles> is an organic calcium salt of EDTA diisodium. It is a chelating agent that is used for the treatment of lead poisoning. It has the role of geroprotector. It has the role of chelator. It has the role of antidote. It is also related to or classified as organic calcium salt.
The molecule <smiles>C1[C@@H]2[C@@H]([C@@H](N2C(=O)CN1)CO)C3=CC=C(C=C3)C4=CC=C(C=C4)C#N</smiles> is 4-[4-[(6S,7S,8R)-8-(hydroxymethyl)-2-oxo-1,4-diazabicyclo[4.2.0]octan-7-yl]phenyl]benzonitrile. It is also related to or classified as nitrile . It is also related to or classified as biphenyls.
The molecule <smiles>CC1=C(CCC(O)=O)\C(/N=C1/C=C1NC(=O)C(C=C)=C/1C)=C\c1[nH]c(\C=C2NC(=O)C(C)=C/2C=C)c(C)c1CCC(O)=O</smiles> is A linear tetrapyrrole produced in the reticuloendothelial system by the first step of heme degradation, catalysed by heme oxygenase. It has the role of mouse metabolite. It has the role of human metabolite. It is a conjugate acid of biliverdin(2-). It is also related to or classified as bilins.
The molecule <smiles>CC(C)OC(=O)/C=C(/C)\\O</smiles> is an isopropyl ester resulting from the formal condensation of the carboxy group of 3-hydroxybut-2-enoic acid with isopropanol. It derives from a propan-2-ol and a 3-hydroxybut-2-enoic acid.
The molecule <smiles>O[C@@H]1[C@@H](O)[C@H](OC2=CC3=C(C(=O)C=C(O3)C3=CC=CC=C3)C(O)=C2O)O[C@@H]([C@H]1O)C(O)=O</smiles> is the glycosyloxyflavone which is the 7-O-glucuronide of baicalein. It is an active ingredient of Chinese herbal medicine Scutellaria baicalensis. It has the role of antiatherosclerotic agent. It has the role of anticoronaviral agent. It has the role of EC 2.7.7.48 (RNA-directed RNA polymerase) inhibitor. It has the role of ferroptosis inhibitor. It has the role of antioxidant. It has the role of antibacterial agent. It has the role of non-steroidal anti-inflammatory drug. It has the role of antineoplastic agent. It has the role of prodrug. It has the role of neuroprotective agent. It has the role of EC 3.4.21.26 (prolyl oligopeptidase) inhibitor. It has the role of plant metabolite. It has the role of cardioprotective agent. Its functional parent is baicalein. It is a conjugate acid of baicalin(1-).   It is also related to or classified as glycosyloxyflavone . It is also related to or classified as glucosiduronic acid, dihydroxyflavone, monosaccharide derivative.
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)CC4=CC=C(C=C4)OC</smiles> is N-[(3S,9R,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]benzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CN1CC[C@H]2CC[C@@H]([C@@H](O2)COC3=C(C=C(C=C3)C#N)C(=O)N(CCCC1=O)C)OC</smiles> is LSM-39811. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>OC1(C2C(CC1O)C(=COC2OC3OC(C(O)C(O)C3O)COC(=O)/C=C/C4=CC=C(O)C=C4)C(O)=O)C</smiles> is Lippioside I. It is also related to or classified as glycoside . It is also related to or classified as iridoid monoterpenoid.
The molecule <smiles>P(OC[C@@H](COC(CCCCCCCCCCCCCC)=O)OC(CCCCCCCCCCCCCCCCC)=O)(=O)(OCCN)O</smiles> is A 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the acyl substituents at positions 1 and 2 are specified as pentadecanoyl and octadecanoyl respectively. It has the role of Papio hamadryas metabolite. Its functional parent is octadecanoic acid. Its functional parent is pentadecanoic acid. It is also related to or classified as 1,2-diacyl-sn-glycero-3-phosphoethanolamine .
The molecule <smiles>C[C@@]12CC3=C(CCC([O-])=O)[C@](C)(CC([O-])=O)C(/C=C4\[NH2+][C@@](C)([C@@H]5N=C(\C=C([NH2+]1)\C(CCC([O-])=O)=C2CC([O-])=O)[C@](C)(CCC([O-])=O)[C@H]5CC([O-])=O)[C@@](C)(CC([O-])=O)[C@@H]4CCC([O-])=O)=N3</smiles> is hexaanion of precorrin-6Y. It is also related to or classified as precorrin carboxylic acid anion.
The molecule <smiles>CC1=C(C=C)\C(NC1=O)=C/c1[nH]c(Cc2[nH]c(\C=C3NC(=O)C(C=C)=C\3C)c(C)c2CCC(O)=O)c(CCC(=O)O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)c1C</smiles> is mono(glucosyluronic acid)bilirubin. It is a conjugate acid of mono(glucosyluronic acid)bilirubin(2-). It is also related to or classified as (glucosyluronic acid)bilirubin.
The molecule <smiles>C1C(=NC2=C(N1)N=C(NC2=O)N)CNC3=CC(=C(C=C3)C(=O)O)[O-]</smiles> is a member of the class of pteroates that is the conjugate base of 2-hydroxy-7,8-dihydropteroic acid, obtained by deprotonation of the carboxy group. Major microspecies at pH 7.3. It is a member of pteroates and a hydroxybenzoate. It derives from a 7,8-dihydropteroate.
The molecule <smiles>O[N+]#[C-]</smiles> is isofulminic acid. It is a conjugate acid of fulminate. It is also related to or classified as pseudohalogen oxoacid, one-carbon compound.
The molecule <smiles>[H][C@@]12C[C@@H](C)[C@](OC(=O)c3ccco3)(C(=O)CCl)[C@@]1(C)C[C@H](O)[C@@]1(Cl)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C</smiles> is mometasone furoate. It has the role of anti-inflammatory drug. It has the role of anti-allergic agent. Its functional parent is mometasone. It is also related to or classified as 11beta-hydroxy steroid . It is also related to or classified as organochlorine compound .    It is also related to or classified as 3-oxo-Delta(1),Delta(4)-steroid . It is also related to or classified as 20-oxo steroid, steroid ester, 2-furoate ester.
The molecule <smiles>CCCCCCCCCCCC(=O)OC[C@@H](O)COP(O)(=O)OC[C@@H](O)CO</smiles> is A 1-acyl-sn-glycero-3-phospho-(1'-sn-glycerol) in which the 1-acyl substituent is specified as dodecanoyl (lauroyl). It has the role of plant metabolite. It has the role of human metabolite. Its functional parent is dodecanoic acid. It is also related to or classified as 1-acyl-sn-glycero-3-phospho-(1'-sn-glycerol) .
The molecule <smiles>CC1=C(C=C)\C(NC1=O)=C/c1[nH]c(Cc2[nH]c(\C=C3NC(=O)C(C=C)=C\3C)c(C)c2CCC(=O)O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)c(CCC(=O)O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)c1C</smiles> is bis(beta-glucosyluronic acid)bilirubin. It has the role of mouse metabolite. It is a conjugate acid of bis(beta-glucosyluronate)bilirubin. It is also related to or classified as (glucosyluronic acid)bilirubin.
The molecule <smiles>CCN(CC)CCOC(=O)C1=C(C=C(C=C1)N)Cl.Cl</smiles> is the monohydrochloride salt of chloroprocaine. Used as a local anaesthetic, particularly for oral surgery, it has the advantage over lidocaine of constricting blood vessels, so reducing bleeding. It has a role as a local anaesthetic, a peripheral nervous system drug and a central nervous system depressant. It contains a chloroprocaine.
The molecule <smiles>C1CCN2[C@@H](CN(C1)C(=O)CN3CCOCC3)[C@@H]([C@@H]2CO)C4=CC=C(C=C4)Br</smiles> is 1-[(8R,9S,10R)-9-(4-bromophenyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-(4-morpholinyl)ethanone. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>[H][C@@]1(O[C@H](O[C@@H]2[C@H](O)[C@@H](O[C@@H]3[C@@H](C[C@@](O)(O[C@]3([H])[C@H](O)CO)C(O)=O)O[C@@]3(C[C@@H](O)[C@@H](O)[C@]([H])(O3)[C@H](O)CO)C(O)=O)O[C@]([H])([C@@H](O)CO)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]2O)[C@@H]1O)[C@@H](O)CO</smiles> is A branched amino octasaccharide consisting of a linear pentasaccharide comprising N-acetyl-beta-D-galactosamine, beta-D-galactose, two L-glycero-alpha-D-manno-heptose (L-alpha-D-Hep) residues and a 3-deoxy-alpha-D-manno-oct-2-ulose (alpha-Kdo) residue linked in sequence (1->4), (1->3),(1->3) and (1->5), to the L-alpha-D-Hep residue proximal to the reducing end is also linked (1->4) a beta-D-glucose residue, while the galactose residue also carries an N-acetyl-alpha-neuraminic acid residue via a (2->3) linkage and the alpha-Kdo residue also carries a second alpha-Kdo residue linked (2->-4). One of a number of chemoenzymatically synthesised oligosaccharides composed of the inner core oligosaccharide of Campylobacter jejuni extended by various ganglioside mimics. It is also related to or classified as amino octasaccharide.
The molecule <smiles>CC1=C(C=C)\C(NC1=O)=C\C1=C(C)C(CCC(O)=O)=C(CC2=C(CCC(O)=O)C(C)=C(N2)\C=C2/NC(=O)C(C=C)=C2C)N1</smiles> is A member of the class of  biladienes that is a linear tetrapyrrole with the dipyrrole units being of both exovinyl and endovinyl type. A product of heme degradation, it is produced in the reticuloendothelial system by the reduction of biliverdin and transported to the liver as a complex with serum albumin. It has the role of antioxidant. It has the role of mouse metabolite. It has the role of human metabolite. It is a conjugate acid of bilirubin(2-). It is also related to or classified as dicarboxylic acid, biladienes.
The molecule <smiles>C1=CC(=CC=C1[N+](=O)[O-])O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O</smiles> is a beta-D-galactopyranoside having a 4-nitrophenyl substituent at the anomeric position. It has a role as an affinity label. It is a beta-D-galactoside and a monosaccharide derivative.
The molecule <smiles>[Mo](S)(=O)=O</smiles> is A molybdenum coordination entity consisting of a cntral molybdenum in the +5 oxidation state coordinated to two oxygens and one sulfanyl group. It is also related to or classified as molybdenum coordination entity.
The molecule <smiles>CC[C@@H](C(=O)[O-])NC(=O)CC[C@@H](C(=O)[O-])[NH3+]</smiles> is major microspecies at pH 7.3. It is also related to or classified as dipeptide .
The molecule <smiles>[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CCl)[C@@]1(C)C[C@H](O)[C@@]1(Cl)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C</smiles> is mometasone. It has the role of anti-inflammatory drug. It has the role of dermatologic drug. It has the role of vasoconstrictor agent. It has the role of anti-allergic agent. Its functional parent is Delta(1)-progesterone. It is also related to or classified as tertiary alpha-hydroxy ketone .  It is also related to or classified as 11beta-hydroxy steroid .  It is also related to or classified as 3-oxo-Delta(1),Delta(4)-steroid . It is also related to or classified as 17alpha-hydroxy steroid, 20-oxo steroid, chlorinated steroid.
The molecule <smiles>[NH3+][C@@H](Cc1c[nH]c[nH+]1)C(O)=O</smiles> is the L-enantiomer of histidinium(2+). It has the role of Saccharomyces cerevisiae metabolite. It has the role of Escherichia coli metabolite. It is a conjugate acid of L-histidinium(1+). It is also related to or classified as histidinium(2+) .
The molecule <smiles>C[n+]1ccc(cc1)-c1cc[n+](C)cc1</smiles> is an organic cation that consists of 4,4'-bipyridine bearing two N-methyl substituents loctated at the 1- and 1'-positions. It has the role of geroprotector. It has the role of herbicide. It is also related to or classified as organic cation.
The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@H]([C@@H]2O)O)CCC4=C3C=CC(=C4)OCC=C</smiles> is a 16alpha-hydroxy steroid that is estriol in which the hydroxy group at position 3 is replaced by an allyloxy group. It is a 16alpha-hydroxy steroid and a 17beta-hydroxy steroid. It derives from an estriol. It derives from a hydride of an estrane.
The molecule <smiles>[H][C@@]12CCCC(C)(C)C1CC[C@]1([H])[C@@]2(C)CC[C@]2(C)[C@]([H])(CC[C@@]12C)[C@H](C)CCCC(C)C</smiles> is A triterpene that is an isomer of lanostane obtained by migration of the methyl group from 10 to the 9beta position. It is also related to or classified as triterpene .
The molecule <smiles>C[N+](C)(C)CC(CC(=O)[O-])OC(=O)CCC/C=C\\CCCCCCCC(=O)O</smiles> is an O-acylcarnitine having (5Z)-13-carboxytridec-5-enoyl as the acyl substituent. It has a role as a metabolite. It is a carboxylic ester, an ammonium betaine and an O-(carboxytridecenoyl)carnitine. It derives from a carnitine.
The molecule <smiles>O=C(N)C1(C2=C(C(=NN2CC3=CC=C(F)C=C3)C(=O)NC=4C=C(C(OC)=C(C4)C)C)CN(C(=O)C5=CC=CN5)C1)C</smiles> is gSK864 is an isocitrate dehydrogenase 1 (IDH1) mutant inhibitor; inhibits IDH1 mutants R132C, R132H, and R132G with IC50 values of 8.8, 15.2 and 16.6 nM. It is also related to or classified as organic molecular entity.
The molecule <smiles>O1C(C(O)C(O)C(O)C1OC2=C(C(O)=C3C(OC=C(C3=O)C4=C(O)C=C(O)C=C4)=C2)CC=C(C)C)CO</smiles> is Luteone 7-glucoside. It is also related to or classified as acrovestone . It is also related to or classified as isoflavonoid.
The molecule <smiles>O[C@@H]1C[C@@](O)(C[C@@H](O)[C@H]1OC(=O)\C=C\C1=CC=C(O)C=C1)C(O)=O</smiles> is A 4-p-coumaroylquinic acid in which the double bond adopts a trans-configuration. It has the role of plant metabolite. It is also related to or classified as 4-p-coumaroylquinic acid .
The molecule <smiles>[H][C@@]1(CC[C@@]2(C)[C@]3([H])CC=C4[C@@]([H])(CC[C@H](O)C4(C)C)[C@]3(C)CC[C@]12C)[C@H](C)CCC=C(C)C</smiles> is A tetracyclic triterpenoid that is 4,9-cyclo-9,10-secocholesta-5,24-diene substituted by methyl groups at the 9beta, 10, and 14 positions, and by a hydroxy group at position 1. It is also related to or classified as tetracyclic triterpenoid.
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]2O)O)CO)O)O)O)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O</smiles> is a linear trisaccharide comprised of mannose, rhamnose and galactose residues linked alpha(1->4) and alpha(1->3), respectively, with alpha configuration at the anomeric centre of the galactose residue.
The molecule <smiles>[H+].CS([O-])(=O)=O.CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN</smiles> is A methanesulfonate salt obtained by reaction of desferrioxamine B with one molar equivalent of methanesulfonic acid. It is an iron-chelating medicine used to remove excess iron from the body. It binds to iron in the blood, which is then passed out in the urine. It has the role of ferroptosis inhibitor. It has the role of iron chelator. It has the role of antidote. It is also related to or classified as methanesulfonate salt.
The molecule <smiles>[H]C(=CC(=O)O[C@H]1[C@H](O)C[C@@](O)(C[C@H]1O)C(O)=O)C1=CC=C(O)C=C1</smiles> is A cinnamate ester obtained by formal condensation of the carboxy group of 4-coumaric acid with the 4-hydroxy group of (-)-quinic acid. It has the role of plant metabolite. Its functional parent is (-)-quinic acid. Its functional parent is 4-coumaric acid. It is also related to or classified as cinnamate ester, cyclitol carboxylic acid.
The molecule <smiles>CN1CC[C@H]2CC[C@@H]([C@H](O2)COC3=C(C=C(C=C3)C#N)C(=O)N(CCCC1=O)C)OC</smiles> is LSM-39790. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC1(C)CN2C(CC(O)=O)=C(C(=C2C1)C1=CC=CC=C1)C1=CC=C(Cl)C=C1</smiles> is A member of the class of pyrrolizines that is 2,3-dihydro-1H-pyrrolizine substituted by methyl, methyl, carboxymethyl, 4-chlorophenyl, and phenyl groups at positions 2, 2, 5, 6, and 7, respectively. It is a dual inhibitor of cyclooxygenase isoforms and 5-lipoxygenase and is under development for treatment of osteoarthritis. It has the role of non-steroidal anti-inflammatory drug. It has the role of analgesic. It has the role of EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor. It has the role of antineoplastic agent. It has the role of anticonvulsant. It has the role of neuroprotective agent. It has the role of EC 1.13.11.34 (arachidonate 5-lipoxygenase) inhibitor. It is also related to or classified as monocarboxylic acid, pyrrolizines, monochlorobenzenes.
The molecule <smiles>[O-][N+](=O)[N+]([O-])=O</smiles> is dinitrogen tetraoxide. It has the role of oxidising agent. It is also related to or classified as nitrogen oxide.
The molecule <smiles>N=1OC(=C(C=2C=CC3=C(N=C(N3CCN4CCOCC4)CCC5=CC=C(OCCCN(C)C)C=C5)C2)C1C)C</smiles> is iSOX DUAL is a dual CBP/p300 and BRD4 bromodomain inhibitor (IC50 values are 0.65 and 1.5 uM for CBP and BRD4 respectively). Downregulates IL-6, IL-1b and IFN-b in macrophages. It is also related to or classified as organic molecular entity.
The molecule <smiles>[H][C@@]12CC[C@H](C)[C@H](C)[C@@]1(C)CCCC2(C)C</smiles> is drimane. It is also related to or classified as sesquiterpene . It is also related to or classified as terpenoid fundamental parent.
The molecule <smiles>C[C@H](C1=C(C=C(C=C1)Cl)Cl)NC(=O)C(C#N)C(C)(C)C</smiles> is a diastereoisomeric mixture comprising equimolar amounts of (1R,2S)- and (1R,2R)-diclocymet. A fungicide used for the control of rice blast in paddy fields. It also shows some activity against paddy field insect pests including rice water weevil and rice-stem borer. Diclocymet is moderately toxic to fish. It has a role as a xenobiotic, an insecticide, a melanin synthesis inhibitor and an antifungal agrochemical. It is a diastereoisomeric mixture and an amide fungicide. It contains a (1R,2S)-diclocymet and a (1R,2R)-diclocymet.
The molecule <smiles>CCNC1=CC2=C(C=C1C)C(=C3C=C(C(=[NH+]CC)C=C3O2)C)CCC(=O)O</smiles> is the cationic form of a fluorescent dye derived from a 3,6-bis(ethylamino)xanthene. It has a role as a fluorochrome. It is a xanthene dye and a monocarboxylic acid.
The molecule <smiles>C[NH+]1CCC[C@H]1c1cccnc1</smiles> is the conjugate acid of (S)-nicotine arising from selective protonation of the tertiary amino group; major species at pH 7.3. It has the role of plant metabolite. It is a conjugate acid of (S)-nicotine. It is also related to or classified as ammonium ion derivative.
The molecule <smiles>CC(=O)C1=C(C)OC(C)=C1</smiles> is A member of the class of furans that is furan substituted by methyl, acetyl and methyl groups at positions 2, 3 and 5, respectively. It has the role of mutagen. It has the role of flavouring agent. It has the role of plant metabolite. It is also related to or classified as furans, methyl ketone, aromatic ketone.
The molecule <smiles>C12=C(NC(=O)N1)N=C(NC2=O)N</smiles> is an oxopurine that is guanine in which the hydrogen at position 8 is replaced by an oxo group and in which the nitrogens at positions 7 and 9 each bear a hydrogen. It derives from a guanine.
The molecule <smiles>Cc1cccc(Nc2cc(Cl)nc(SCC(O)=O)n2)c1C</smiles> is pirinixic acid. Its functional parent is acetic acid.  It is also related to or classified as organochlorine compound . It is also related to or classified as aryl sulfide, pyrimidines.
The molecule <smiles>[H][C@@]12CC=C(C)[C@H](CO)[C@@]1(C)CCCC2(C)C</smiles> is A sesquiterpenoid primary alcohol, being methanol in which one of the methyl hydrogens is substituted by a 2,5,5,8a-tetramethyl-1,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl group. It is also related to or classified as homoallylic alcohol .  It is also related to or classified as primary alcohol . It is also related to or classified as octahydronaphthalenes, sesquiterpenoid.
The molecule <smiles>C1=C(NC=N1)CCNC(=O)CC[C@@H](C(=O)O)N</smiles> is histamine having a gamma-L-glutamyl group attached to the side-chain nitrogen. It derives from a histamine. It is a tautomer of a N(alpha)-gamma-L-glutamylhistamine zwitterion.
The molecule <smiles>[O]SO</smiles> is hydroxidooxidosulfur(.). It is a conjugate acid of dioxidosulfate(.1-). It is also related to or classified as sulfur oxoacid, inorganic radical.
The molecule <smiles>ClCC(O)C(O)C#CC#CCC1OC1CCCCCCC</smiles> is Chloropanaxydiol. It is also related to or classified as alcohol . It is also related to or classified as organochlorine compound .
The molecule <smiles>C[N+](C)(C)CC(O)O</smiles> is A quaternary ammonium ion that is the hydrate of betaine aldehyde. It is also related to or classified as quaternary ammonium ion . It is also related to or classified as aldehyde hydrate .
The molecule <smiles>CC(C)C(C(=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 a hydroxy fatty-acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-hydroxyisovaleric acid. It is a 2-hydroxy-3-methylacyl-CoA, a hydroxy fatty acyl-CoA and a short-chain fatty acyl-CoA. It derives from a 2-hydroxy-3-methylbutyric acid. It is a conjugate acid of a 2-hydroxyisovaleryl-CoA(4-).
The molecule <smiles>N[C@H](CC1=CC=C(CP(O)(O)=O)C=C1)C(O)=O</smiles> is A 4-(phosphonomethyl)phenylalanine that has D-configuration. It is also related to or classified as 4-(phosphonomethyl)phenylalanine . It is also related to or classified as D-phenylalanine derivative.
The molecule <smiles>CN1CCC[C@@H]1c1cccnc1</smiles> is A 3-(1-methylpyrrolidin-2-yl)pyridine in which the chiral centre has R-configuration. It is also related to or classified as 3-(1-methylpyrrolidin-2-yl)pyridine .
The molecule <smiles>[I-].C[n+]1ccccc1\C=N\O</smiles> is an organic iodide salt that has pralidoxime as the cation. It has the role of cholinergic drug. It has the role of cholinesterase reactivator. It is also related to or classified as pyridinium salt, organic iodide salt.
The molecule <smiles>CC(C)C(O)C(O)=O</smiles> is A valine derivative that is valine in which the amino group has been replaced by a hydroxy group. It has the role of human metabolite. Its functional parent is isovaleric acid. It is a conjugate acid of 2-hydroxy-3-methylbutyrate. It is also related to or classified as 2-hydroxy monocarboxylic acid.
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@@H](O2)O)NC(=O)C)O)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)CO[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)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)O)NC(=O)C)O)O)NC(=O)C)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)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)NC(=O)C)O)O)NC(=O)C)O)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)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)NC(=O)C)O)O)NC(=O)C)O)O)NC(=O)C)O)O)O</smiles> is a branched amino oligosaccharide (octadecasaccharide) consisting of a linear trisaccharide unit of beta-D-mannose, N-acetyl-beta-D-glucosamine and N-acetyl-beta-D-glucosamine residues, connected by (1->3) linkages, to the beta-D-mannose residue of which are linked (1->3) and (1->6) alpha-D-mannose residues, the one at O-2 being substituted at O-2 by a beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl tetrasaccharide unit and the one at O-6 being substituted also at both O-2 and O-6 by beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl tetrasaccharide units, while to the N-acetyl-D-glucosamine residue at the reducing end is linked (1->6) an alpha-L-fucose residue. It is an amino oligosaccharide and a glucosamine oligosaccharide.