mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>Cl.O=S(=O)(N1CCCNCC1)C1=CC=CC2=C1C=CN=C2</smiles> is A hydrochloride obtained by reaction of fasudil with one equivalent of hydrochloric acid. It has the role of vasodilator agent. It has the role of antihypertensive agent. It has the role of calcium channel blocker. It has the role of EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor. It has the role of neuroprotective agent. It has the role of nootropic agent. It is also related to or classified as hydrochloride.
The molecule <smiles>CC(C)CCON=O</smiles> is A nitrite ester having isopentyl as the alkyl group. It has the role of vasodilator agent. It has the role of antihypertensive agent. Its functional parent is isoamylol. It is also related to or classified as nitrite esters.
The molecule <smiles>[O-]S(=O)(=O)[O-].[Ni+2]</smiles> is a metal sulfate having nickel(2+) as the metal ion. It has a role as an allergen. It contains a nickel(2+).
The molecule <smiles>C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3([C@@H](C[C@@]2(C[C@@H](C1)O[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)O)O)C([O-])=O)[H])O)[H])(CC[C@@]4([C@@H](CCC([O-])=O)C)[H])[H])C)[H])C</smiles> is A steroid glucuronide anion that is the conjugate base of chenodeoxycholic acid 3-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid functions; major species at pH 7.3.  It is also related to or classified as dicarboxylic acid dianion . It is also related to or classified as beta-D-glucosiduronate . It is also related to or classified as steroid glucosiduronic acid anion.
The molecule <smiles>S1C(=N[C@@H](C1)/C=C\CC\C=C/C=C(\CC[C@@H](OC)CC=C)/C)[C@H]2[C@@H](C)C2</smiles> is Curacin B. It is also related to or classified as organosulfur compound, organonitrogen compound, heterocyclic compound.
The molecule <smiles>O=C1OC[C@]2([C@H]3[C@@]([C@H](C(=C)CC3)CO[C@@H](C(=O)O)[C@@H](C(=O)OC[C@]4([C@H]5[C@@]([C@@H](CO[C@H]([C@@H]1CC(=O)O)C(=O)OC)C(=C)CC5)(CCC4)C)C)CC(=O)O)(CCC2)C)C</smiles> is Cryptoporic acid K. Its functional parent is pentacarboxylic acid. It is also related to or classified as organooxygen compound.
The molecule <smiles>O=S(=O)(c1ccccc1)c1ccccc1</smiles> is A sulfone compound having two S-phenyl substituents. It has been found in plants like Gnidia glauca and Dioscorea bulbifera. It has the role of plant metabolite. It is also related to or classified as sulfone .
The molecule <smiles>Oc1ccc(Cl)cc1</smiles> is A monochlorophenol substituted at the pare position by a chlorine atom. It is also related to or classified as monochlorophenol .
The molecule <smiles>CC(C)C(=C)C\C=C(/C)C=O</smiles> is A hexadienal that is hexa-2,5-dienal substituted by a an isopropyl group at position 5 and a methy group at position 2 (the 2E-stereoisomer). It is also related to or classified as hexadienal.
The molecule <smiles>CCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@@H](CCCCCCCCCCCCCCC)O</smiles> is an N-acylsphinganine-1-phosphocholine in which the ceramide N-acyl group is specified as nonadecanoyl. It is a N-acylsphinganine-1-phosphocholine and a sphingomyelin 37:0. It derives from a nonadecanoic acid.
The molecule <smiles>O([C@@H]1[C@@H](O)[C@@H](O)[C@H](O[C@H]1O[C@@H]([C@H](O)[C@H](O)CO)[C@@H](O)CO)CO)[C@@H]2O[C@H]([C@@H](O)[C@@H](O)[C@@H]2O)C</smiles> is A glycosyl alditol consisting of alpha-L-fucopyranose, beta-D-galactopyranose, and D-glucitol joined in sequence by (1->2) and (1->3) glycosidic bonds. Its functional parent is D-glucitol. Its functional parent is alpha-L-Fucp-(1->2)-beta-D-Galp. It is also related to or classified as glycosyl alditol.
The molecule <smiles>S([C@@]12N(C(=O)[C@]3(SC)CC=4[C@H](N3C1=O)[C@@H](O)C=CC4)[C@@H]5[C@@H](OC(=O)[C@@H]([C@@H](O)[C@@H](C(=O)C(=CC)C)C)C)C=CC=C5C2)C</smiles> is Boydine B. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>O=S(=O)(N1CCCNCC1)C1=CC=CC2=C1C=CN=C2</smiles> is an isoquinoline substituted by a (1,4-diazepan-1-yl)sulfonyl group at position 5. It is a Rho-kinase inhibitor and its hydrochloride hydrate form is approved for the treatment of cerebral vasospasm and cerebral ischemia. It has the role of geroprotector. It has the role of vasodilator agent. It has the role of antihypertensive agent. It has the role of calcium channel blocker. It has the role of EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor. It has the role of neuroprotective agent. It has the role of nootropic agent. It is also related to or classified as isoquinolines, N-sulfonyldiazepane.
The molecule <smiles>C1=CC(=CC=C1CNC(=O)C2=C(C(=NN2)[N+](=O)[O-])Cl)Cl</smiles> is 4-chloro-N-[(4-chlorophenyl)methyl]-3-nitro-1H-pyrazole-5-carboxamide. It is also related to or classified as heteroarene . It is also related to or classified as aromatic amide.
The molecule <smiles>Oc1c(O)c(Cl)c(Cl)c(Cl)c1Cl</smiles> is A chlorocatechol that is catechol in which all of the hydrogens attached to the benzene ring are replaced by chlorines. Its functional parent is 1,2,3,4-tetrachlorobenzene.  It is also related to or classified as tetrachlorobenzene . It is also related to or classified as chlorocatechol.
The molecule <smiles>CC(C)(C)C1=CC=C(C=C1)OC=2C=CC(=CN2)N</smiles> is CB-103. It has the role of inhibitor. It has the role of antineoplastic agent. It is also related to or classified as organic molecular entity.
The molecule <smiles>C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@H]6[C@@]5(CC[C@@H](C6)O)C)C)C)OC1</smiles> is an oxaspiro compound that is(5beta,25R)-spirostan substituted by a beta-hydroxy group at position 3. It has a role as an antineoplastic agent and a metabolite. It is an oxaspiro compound, a 3beta-hydroxy steroid, an organic heterohexacyclic compound and a sapogenin. It derives from a hydride of a (25R)-5beta-spirostan.
The molecule <smiles>O=C1O[C@@H](CC(=O)O[C@H](CC(=O)O[C@@H](CC=2C=C(O)C=C(C2C(O[C@H](CC(O[C@@H](CC=3C1=C(O)C=C(O)C3)C)=O)C)=O)O)C)COC(=O)C)C</smiles> is Talapolyester E. Its functional parent is pentacarboxylic acid. It is also related to or classified as organooxygen compound.
The molecule <smiles>O([C@H]1[C@H](O)[C@@H](O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO)C(O[C@@H]1CO)O)[C@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO</smiles> is A glucotriose that is D-glucopyranose in which the hydroxy groups at positions 2 and 4 have been converted into the corresponding beta-D-glucopyranosyl and alpha-D-glucopyranosyl derivatives, respectively. Its functional parent is sophorose. Its functional parent is maltose. It is also related to or classified as glucotriose.
The molecule <smiles>[H][C@@]1(CC[C@H](C)[C@@]1([H])C=O)[C@@H](C)C=O</smiles> is an  iridodial that is (1R,2R)-2-[(2R)-1-oxopropan-2-yl]cyclopentanecarbaldehyde substituted by a methyl group at position 2 (2S-stereoisomer). It has the role of plant metabolite. It is also related to or classified as iridodial .
The molecule <smiles>C[C@H]([C@@H](C(=O)[O-])N)O</smiles> is an L-alpha-amino acid anion that is the conjugate base of L-threonine, arising from deprotonation of the carboxy group. It has a role as an Escherichia coli metabolite, a Saccharomyces cerevisiae metabolite and a plant metabolite. It is a threoninate and a L-alpha-amino acid anion. It is a conjugate base of a L-threonine. It is an enantiomer of a D-threoninate.
The molecule <smiles>C=1(C(=CC=C(C1)C(C([O-])=O)O)O)CC=C(C)C</smiles> is A hydroxy monocarboxylic acid anion that is the conjugate base of 3-dimethylallyl-4-hydroxymandelic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as hydroxy monocarboxylic acid anion.
The molecule <smiles>Nc1ccc(cc1)S([O-])(=O)=O</smiles> is an aminobenzenesulfonate that is the conjugate base of 4-aminobenzenesulfonic acid. It has the role of xenobiotic metabolite. It is also related to or classified as aminobenzenesulfonate .
The molecule <smiles>COC1=C(C=C2C3CC4=CC(=C(C=C4C(N3)CC2=C1)OC)OC)OC</smiles> is a racemate comprising equimolar amounts of (R,R)- and (S,S)-pavine. It has a role as a plant metabolite. It contains a (R,R)-pavine and a (S,S)-pavine. It is a conjugate base of a pavine(1+).
The molecule <smiles>O=C(OC)C=CC=CC=CC=CC=CCCCCCCCCCCC</smiles> is Docosapentaenoic acid methyl ester. It is also related to or classified as fatty acid ester .
The molecule <smiles>CCCCN1C(=CC=C1C=O)CO</smiles> is an N-substituted pyrraline that is pyrraline in which the hydrogen attached to the pyrrole nitrogen has been replaced by a butyl group.
The molecule <smiles>[C@H]12[C@H]([C@@](CC(N)=O)(C)C3=[N+]1[Ni-2]45[N+]=6[C@H](C3)[C@H]([C@H](CCC([O-])=O)C6C=C7N5C(=CC8=[N+]4[C@]9(C2)[C@@]([C@@H]8CCC([O-])=O)(C)CC(N9)=O)[C@H]([C@@H]7CCC([O-])=O)CC([O-])=O)CC([O-])=O)CCC([O-])=O</smiles> is A cyclic tetrapyrrole anion obtained by deprotonation of the carboxy groups of 15,17(3)-seco-F430-17(3)-acid; major species at pH 7.3. It is also related to or classified as cyclic tetrapyrrole anion, hexacarboxylic acid anion.
The molecule <smiles>ClC1=C(OC)C=C2CC(=CC=C[C@@H](OC)[C@]3(O)NC(O[C@H]([C@H]([C@H]4[C@]([C@H](CC(N(C1=C2)[C@@H]5O[C@@H]([C@@H](O)[C@@H]([C@H]5O)O)COC(=O)N)=O)OC(=O)CC)(O4)C)C)C3)=O)C</smiles> is N-(6-O-carbamoyl-beta-D-glucopyranosyl)-N-demethylansamitocin P. It is also related to or classified as O-acyl carbohydrate, fatty acid derivative.
The molecule <smiles>C[C@H]1O[C@H](C)c2c(O)c3C(=O)C[C@]4(O)O[C@@H]5[C@@H](C)O[C@H](C)c6c([O-])c7C(=O)C[C@]8(O)O[C@H]1c2c1c8c7c(c56)c4c31</smiles> is A phenolate anion obtained by deprotonation of one of the two phenolic hydroxy groups of xanthoaphin. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is also related to or classified as phenolate anion.
The molecule <smiles>O([C@@H]1[C@@H](O[C@H]2[C@@H](O)[C@H](O)[C@H](O[C@@H]2O)CO)O[C@@H]([C@@H](O)[C@@H]1O)CO)[C@H]3O[C@@H]([C@@H](O)[C@H](O)[C@@H]3O)CO</smiles> is an alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-D-Manp in which the carbon bearing the anomeric hydroxy group has alpha- configuration. Its functional parent is alpha-D-Manp-(1->2)-alpha-D-Manp. It is also related to or classified as alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-D-Manp .
The molecule <smiles>C1=CC(=C(C=C1C2C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O</smiles> is a pentahydroxyflavanone that is the 2,3-dihydro derivative of quercetin. It is a pentahydroxyflavanone, a member of dihydroflavonols, a member of 3'-hydroxyflavanones, a secondary alpha-hydroxy ketone and a member of 4'-hydroxyflavanones. It derives from a quercetin.
The molecule <smiles>C=12[C@H]([C@@](CC(N)=O)(C)C=3[N+]1[Ni-2]45N6C(C3)=C(C(CCC([O-])=O)=C6C=C7[N+]5=C(C=C8N4C(=C2)[C@]([C@@H]8CCC([O-])=O)(CC(N)=O)C)C(=C7CCC([O-])=O)CC([O-])=O)CC([O-])=O)CCC([O-])=O</smiles> is A cyclic tetrapyrrole anion obtained by deprotonation of the carboxy groups of nickel-sirohydrochlorin a,c-diamide; major species at pH 7.3. It is also related to or classified as cyclic tetrapyrrole anion, hexacarboxylic acid anion.
The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)CC3=CC(=C(C=C3)Cl)Cl)N=N2)[C@H](C)CO</smiles> is (8S,9R)-9-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>O=C1N[C@H](C(=O)N[C@H]1CC=2C3=C(C=CC=C3)N(C2)C(C=C)(C)C)C[C@H](CO)C</smiles> is Cyclomarazine B. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CC(C)(C)[NH2+]CC(O)COc1cccc2NC(=O)CCc12</smiles> is the ammonium ion resulting from the protonation of the side-chain amino group of carteolol. It is a conjugate acid of carteolol. It is also related to or classified as ammonium ion derivative.
The molecule <smiles>C[C@]([H])(C1(CCC(CC1)([H])C(N=C2C=CNC=C2)=O)[H])N.Cl.Cl</smiles> is Y-27632 dihydrochloride. It has the role of EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor. It is also related to or classified as organic molecular entity.
The molecule <smiles>C(CCC(=O)[O-])CC=O</smiles> is a straight-chain fatty acid anion and the conjugate base of 6-oxohexanoic acid, formed by deprotonation of the carboxylic acid group. It is a 6-oxo monocarboxylic acid anion, a straight-chain fatty acid anion, an aldehydic acid anion and an omega-oxo fatty acid anion. It derives from a hexanoate. It is a conjugate base of a 6-oxohexanoic acid.
The molecule <smiles>FC1(F)C(F)(F)C(F)(F)C1(F)F</smiles> is A fluorocarbon that is cyclobutane in which all eight hydrogens are replaced by fluorines. It has the role of food packaging gas. It has the role of food propellant.  It is also related to or classified as fluorocarbon . It is also related to or classified as cyclobutanes.
The molecule <smiles>C1=C2C(CC[C@]3([C@@]4(C[C@@H]([C@@H]([C@]4(CC[C@@]32[H])C)O)O[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)O)O)C([O-])=O)[H])[H])=CC(=C1)O</smiles> is A steroid glucuronide anion that is the conjugate base of 16-epiestriol 16-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid function; major species at pH 7.3.  It is also related to or classified as monocarboxylic acid anion . It is also related to or classified as beta-D-glucosiduronate . It is also related to or classified as steroid glucosiduronic acid anion.
The molecule <smiles>O=C1C2=C(O)C=C(OC)C=C2C(=O)[C@]34[C@]1(O3)[C@H](O[C@@H](C4)C(O)C(=O)N)CCC</smiles> is Hypogeamicin D. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>C1=CC=NC(=C1)C(=O)NN=CC2=CC=C(S2)Br</smiles> is N-[(5-bromo-2-thiophenyl)methylideneamino]-2-pyridinecarboxamide. It is also related to or classified as pyridinemonocarboxylic acid, aromatic carboxylic acid.
The molecule <smiles>Oc1ccc(cc1)S(=O)(=O)c1ccc(O)cc1</smiles> is A sulfone that is diphenyl sulfone in which both of the para hydrogens have been replaced by hydroxy groups. It has the role of endocrine disruptor. It has the role of metabolite. Its functional parent is diphenyl sulfone.  It is also related to or classified as sulfone . It is also related to or classified as bisphenol.
The molecule <smiles>C(CNCCNCCN)N</smiles> is a polyazaalkane that is decane in which the carbon atoms at positions 1, 4, 7 and 10 are replaced by nitrogens. It is a tetramine and a polyazaalkane.
The molecule <smiles>C1=C2C(CC[C@]3([C@@]4(C[C@@H]([C@@H]([C@]4(CC[C@@]32[H])C)O)O)[H])[H])=CC(=C1)O[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)O)O)C([O-])=O</smiles> is A steroid glucuronide anion that is the conjugate base of 16-epiestriol 3-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid function; major species at pH 7.3.  It is also related to or classified as monocarboxylic acid anion . It is also related to or classified as beta-D-glucosiduronate . It is also related to or classified as steroid glucosiduronic acid anion.
The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)C(=O)NC3=CC(=CC=C3)F)N=N2)[C@@H](C)CO</smiles> is 3-(3-fluorophenyl)-1-[[(8R,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-1-methylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@]1(CC(O)=O)[C@H](CCC(O)=O)C2=CC3=[N+]4C(=Cc5c(CC(O)=O)c(CCC(O)=O)c6C=C7C(CCC(O)=O)=C(CC(O)=O)C8=[N+]7[Fe--]4(N2C1=C8)n56)[C@@H](CCC(O)=O)[C@]3(C)CC(O)=O</smiles> is siroheme. It has the role of cofactor. It has the role of Escherichia coli metabolite. It is a conjugate acid of siroheme(8-). It is also related to or classified as heme .
The molecule <smiles>O=C1C2=C(O)C3=C(C4=C(O)C(=C(CCCCC)C=C4C[C@@H]3O)C(=O)O)C=C2C(=O)C=5C1=C(O)C=C(O)C5</smiles> is Bequinostatin A. It is also related to or classified as quinone . It is also related to or classified as tetracenes.
The molecule <smiles>OC12NC([O-])=NC1=NC(=O)NC2=O</smiles> is the conjugate base of 5-hydroxyisouric acid. It is also related to or classified as oxopurine, urate(1-).
The molecule <smiles>CC(C)(C)NCC(O)COc1cccc2NC(=O)CCc12</smiles> is carteolol. It has the role of beta-adrenergic antagonist. It has the role of antihypertensive agent. It has the role of anti-arrhythmia drug. It has the role of antiglaucoma drug. It has the role of sympatholytic agent.  It is also related to or classified as secondary alcohol . It is also related to or classified as quinolone.
The molecule <smiles>C1=CC=C(C=C1)[C@]([H])([C@@]2([C@]([H])([C@]([H])([C@]([H])(N3C=CC4=C(N)N=CN=C43)O2)O)O)[H])O</smiles> is lLY-283 is a novel and selective inhibitor of protein arginine methyltransferase 5 (PRMT5). LLY-283 inhibits PRMT5 enzymatic activity in vitro and in cells with IC50 of 22 nM and 25 nM, respectively. LLY-283 shows antitumor activity. It is also related to or classified as organic molecular entity.
The molecule <smiles>CCCCCC(=O)/C=C/[C@H]1[C@@H](CC(=O)[C@@H]1CCCCCCC(=O)O)O</smiles> is a prostaglandins E. It derives from a prostaglandin E1. It is a conjugate acid of a 15-dehydro-prostaglandin E1(1-).
The molecule <smiles>C1=C2C(CC[C@]3([C@@]4(C[C@H]([C@H]([C@]4(CC[C@@]32[H])C)O)O[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)O)O)C([O-])=O)[H])[H])=CC(=C1)O</smiles> is A steroid glucuronide anion that is the conjugate base of 17-epiestriol 16-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid function; major species at pH 7.3.  It is also related to or classified as monocarboxylic acid anion . It is also related to or classified as beta-D-glucosiduronate . It is also related to or classified as steroid glucosiduronic acid anion.
The molecule <smiles>O=C1C=2C(=C(OC3OC(C(OC)C(C3O)O)CO)C4=C(OC)C=C(C=C4C2)OC)CO[C@H]1C</smiles> is (3S)-10-[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-7,9-dimethoxy-3-methyl-1H-benzo[g]isochromen-4-one. It is also related to or classified as glycoside . It is also related to or classified as benzochromenone.
The molecule <smiles>O([C@@H]1OC=C([C@@]2([C@]1([C@@](O)(CC2)C)[H])[H])C(O)=O)[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO</smiles> is Mussaenosidic acid. It is also related to or classified as glycoside . It is also related to or classified as iridoid monoterpenoid.
The molecule <smiles>CC(C)C(=C)C\C=C(/C)C(O)=O</smiles> is A 2,6-dimethyl-5-methylenehept-2-enoic acid having E-configuration. It is also related to or classified as 2,6-dimethyl-5-methylenehept-2-enoic acid .
The molecule <smiles>Cc1cn([C@H]2C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O)O2)c(=O)[nH]c1=O</smiles> is A 2'-deoxyribonucleoside triphosphate oxoanion obtained from thymidine 5'-triphosphate by deprotonation of three of the four triphosphate OH groups. It has the role of Saccharomyces cerevisiae metabolite. It is a conjugate acid of dTTP(4-). It is also related to or classified as 2'-deoxyribonucleoside triphosphate oxoanion.
The molecule <smiles>CC(C)C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)NCCCOCCOCCOCCCNC(=O)COCCOCCOCC(=O)NCCCOCCOCCOCCCNC(=O)CCSSCCNC(=O)CCCC[C@H]2[C@@H]3[C@H](CS2)NC(=O)N3)NC(=O)[C@H](CC4=CC=CC=C4)C[C@H]([C@H](CC5=CC=CC=C5)NC(=O)OC(C)(C)C)O</smiles> is an organic disulfide that is L-685,458 in which the C-terminal amide group is coupled to a biotin moiety via a long linker containing the disulfide group. It has a role as an EC 3.4.23.46 (memapsin 2) inhibitor. It is an organic disulfide, a polyether, a secondary alcohol, a carbamate ester and a monocarboxylic acid amide. It derives from a biotin and a L-685,458.
The molecule <smiles>CCC/C(=N/[C@](CC1=CC=C(C=C1)O)([H])/C(=N/CCCCNCCCNCCCN)/O)/O</smiles> is philanthotoxin 433. It has the role of nicotinic antagonist. It is also related to or classified as organic molecular entity.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@@H](CO)O</smiles> is a 3-acyl-sn-glycerol in which the acyl group is specified as palmitoyl (hexadecanoyl). It has a role as a metabolite. It is a 3-acyl-sn-glycerol and a 1-monopalmitoylglycerol. It is an enantiomer of a 1-hexadecanoyl-sn-glycerol.
The molecule <smiles>C1=C2C(CC[C@]3([C@@]4(C[C@H]([C@H]([C@]4(CC[C@@]32[H])C)O[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)O)O)C([O-])=O)O)[H])[H])=CC(=C1)O</smiles> is A steroid glucuronide anion that is the conjugate base of 17-epiestriol 17-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid function; major species at pH 7.3.  It is also related to or classified as monocarboxylic acid anion . It is also related to or classified as beta-D-glucosiduronate . It is also related to or classified as steroid glucosiduronic acid anion.
The molecule <smiles>O=C1C=C2C=CC=3[C@]45O[C@@]6(OC(C)(C)[C@H]([C@H]6O)C)[C@@H](C)[C@H]([C@@]4(C)C=CC3[C@@]2(C)CC1)CC5</smiles> is Blazeispirol U. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)C(=O)NC3CCCCC3</smiles> is 3-cyclohexyl-1-[[(3S,9S,10R)-16-(dimethylamino)-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]-1-methylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1CCC(C1)NC(=O)C(C2=CC=NC=C2)N(C3=CC(=CC=C3)F)C(=O)CCC(=O)NC4=CN=CC=C4</smiles> is N'-[2-(cyclopentylamino)-2-oxo-1-pyridin-4-ylethyl]-N'-(3-fluorophenyl)-N-(3-pyridinyl)butanediamide. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>Clc1ccc(cc1)-c1ccc(Cl)cc1</smiles> is A dichlorobiphenyl carrying chloro groups at positions 4 and 4' respectively. It is also related to or classified as dichlorobiphenyl, monochlorobenzenes.
The molecule <smiles>C1=CC=C2C(=C1)C(=CN2)CCCOP(=O)(O)O</smiles> is an monoalkyl phosphate compound having an O-3-(indol-3-yl)propyl substituent. It is a monoalkyl phosphate and a member of indoles.
The molecule <smiles>C1=C2C(CC[C@]3([C@@]4(C[C@H]([C@H]([C@]4(CC[C@@]32[H])C)O)O)[H])[H])=CC(=C1)O[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)O)O)C([O-])=O</smiles> is A steroid glucuronide anion that is the conjugate base of 17-epiestriol 3-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid function; major species at pH 7.3.  It is also related to or classified as monocarboxylic acid anion . It is also related to or classified as beta-D-glucosiduronate . It is also related to or classified as steroid glucosiduronic acid anion.
The molecule <smiles>O=C1NC(C(=O)NC1C(CC)C)CC(C)C</smiles> is Cyclo-(Leu-Ile). Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>Oc1c(\C=C\C(=O)C([O-])=O)sc2ccccc12</smiles> is A 4-(3-hydroxy-1-benzothiophen-2-yl)-2-oxobut-3-enoate in which the acyclic double bond has E-geometry. It is also related to or classified as 4-(3-hydroxy-1-benzothiophen-2-yl)-2-oxobut-3-enoate .
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)C</smiles> is N-[(3R,9R,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]-4,4,4-trifluorobutanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1CCC(C1)[C@@H](CC#N)N2C=C(C=N2)C3=C4C=CNC4=NC=N3</smiles> is a pyrazole substituted at position 1 by a 2-cyano-1-cyclopentylethyl group and at position 3 by a pyrrolo[2,3-d]pyrimidin-4-yl group. Used as the phosphate salt for the treatment of patients with intermediate or high-risk myelofibrosis, including primary myelofibrosis, post-polycythemia vera myelofibrosis and post-essential thrombocythemia myelofibrosis. It has a role as an antineoplastic agent and an EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor. It is a nitrile, a pyrrolopyrimidine and a member of pyrazoles.