mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CN1C(=O)N2C=NC(=C2N=N1)C(=O)N</smiles> is an imidazotetrazine that is 3,4-dihydroimidazo[5,1-d][1,2,3,5]tetrazine which is substituted at positions 3, 4, and 8 by methyl, oxo, and carboxamide groups, respectively. A prodrug for MTIC (5-(3-methyltriaz-1-en-1-yl)-1H-imidazole-4-carboxamide, formed by spontaneous hydrolysis of temozolomide in the body), it is used as an oral alkylating agent for the treatment of newly diagnosed malignant glioblastoma multiforme (concomitantly with radiotherapy) and malignant melanoma. It has a role as an antineoplastic agent, a prodrug and an alkylating agent. It is an imidazotetrazine, a monocarboxylic acid amide and a triazene derivative.
The molecule <smiles>C1CCC(C1)C(=O)N2[C@H]([C@H](C23CN(C3)CC4=CC=C(C=C4)F)C5=CC=CC=C5)CO</smiles> is cyclopentyl-[(2R,3R)-6-[(4-fluorophenyl)methyl]-2-(hydroxymethyl)-3-phenyl-1,6-diazaspiro[3.3]heptan-1-yl]methanone. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C\C1=C/CC\C(C)=C\[C@H](O)C2C(C1)OC(=O)C2=C</smiles> is A germacranolide derived from laurenobiolide by deacetylation. It has the role of metabolite. It has the role of allergen. Its functional parent is laurenobiolide. It is also related to or classified as germacranolide.
The molecule <smiles>OC[C@H]1O[C@@H](Oc2cccc3c2ccc2ccccc32)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is 1-phenanthryl beta-D-glucoside. Its functional parent is 1-phenanthrol. It is also related to or classified as phenanthryl beta-D-glucopyranoside.
The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)NCC(=O)[O-]</smiles> is conjugate base of N-arachidonoylglycine. It has a role as a human metabolite. It is a N-acylglycinate and a N-(fatty acyl)-glycine(1-). It is a conjugate base of a N-arachidonoylglycine.
The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)C(=O)NC3=CC=CC4=CC=CC=C43)N=N2)[C@H](C)CO</smiles> is 1-[[(8R,9R)-6-[(2R)-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-methyl-3-(1-naphthalenyl)urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1CCC(C1)CCCCCCCCCC(=O)O</smiles> is a carbocyclic fatty acid that is undecanoic acid substituted by a cyclopentyl group at position 11. It has a role as a metabolite.
The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCCNC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC)O</smiles> is an N-acyllysophosphatidylethanolamine(1-) in which the N-acyl group is specified as arachidonoyl while the phosphatidyl acyl group is specified as oleoyl; major species at pH 7.3. It is a conjugate base of a N-arachidonoyl-1-oleoyl-sn-glycero-3-phosphoethanolamine.
The molecule <smiles>C1=CC(=CC=C1)CC2(C3=C(C(N4C2(CCC4=O)O)C(NCCCC(=O)O)=O)C=C(C=C3O)O)O</smiles> is A perquinoline that is 8-hydroxy 20-N-butanoic acid. Its functional parent is butyric acid.  It is also related to or classified as carboxylic acid . It is also related to or classified as tetrol.
The molecule <smiles>COC1=C(C=C2C(=C1)N=CN=C2NC3=CC(=C(C=C3)F)Cl)OCCCN4CCOCC4</smiles> is a member of the class of quinazolines that is quinazoline which is substituted by a (3-chloro-4-fluorophenyl)nitrilo group, 3-(morpholin-4-yl)propoxy group and a methoxy group at positions 4,6 and 7, respectively. An EGFR kinase inhibitor used for the treatment of non-small cell lung cancer. It has a role as an epidermal growth factor receptor antagonist and an antineoplastic agent. It is an aromatic ether, a member of monochlorobenzenes, a member of monofluorobenzenes, a secondary amino compound, a tertiary amino compound, a member of quinazolines and a member of morpholines.
The molecule <smiles>CCCC[C@H]1[C@@H]2[C@@H]([C@H](C(=O)O2)C)C(=O)O1</smiles> is a member of the class of furofurans that is tetrahydrofuro[3,4-b]furan-2,4-dione substituted at positions 3 and 6 by methyl and butyl groups respectively (the 3R,3aR,6S,6aS-stereoisomer). It has a role as a fungal metabolite. It is a furofuran and a gamma-lactone.
The molecule <smiles>C1[C@H](OC2=C(C1=O)C=CC(=C2)O)C3=CC=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O</smiles> is a flavanone glycoside that is liquiritigenin attached to a beta-D-glucopyranosyl residue at position 4' via a glycosidic linkage. It has a role as a plant metabolite, an anticoronaviral agent and an anti-inflammatory agent. It is a flavanone glycoside, a beta-D-glucoside, a monosaccharide derivative and a monohydroxyflavanone. It derives from a liquiritigenin.
The molecule <smiles>[C@@]12([C@@]3([C@H](C[C@](C1)(CN3CCC=4C5=C(C=CC=C5)NC42)[H])CC)[H])C(OC)=O</smiles> is A monoterpenoid indole alkaloid with formula C21H26N2O2. It is isolated from the flowering plant genus, Tabernaemontana. It has the role of antineoplastic agent. It has the role of apoptosis inducer. It has the role of antileishmanial agent. It has the role of plant metabolite. It is also related to or classified as methyl ester . It is also related to or classified as organic heteropentacyclic compound, alkaloid ester, monoterpenoid indole alkaloid.
The molecule <smiles>C/C=C(\\C)/C(=O)O[C@H]1CC(=C2C(=O)C[C@H]([C@@]2([C@@H]3[C@@H]1C(=C)C(=O)O3)O)C)C</smiles> is a guaiane sesquiterpenoid isolated from Elephantopus mollis and has been shown to exhibit cytotoxic activity. It has a role as a metabolite and an antineoplastic agent. It is a guaiane sesquiterpenoid, a gamma-lactone, an enoate ester, an organic heterotricyclic compound and a tertiary alcohol. It derives from a tiglic acid.
The molecule <smiles>C1CC=C(C1)C2=CC=C(C=C2)[C@@H]3[C@H](N[C@@H]3CO)CNC(=O)C4CCC4</smiles> is N-[[(2S,3R,4S)-3-[4-(1-cyclopentenyl)phenyl]-4-(hydroxymethyl)-2-azetidinyl]methyl]cyclobutanecarboxamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H](OC([C@@H]([C@H]3O)O)O)CO)CO)O)CO)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O</smiles> is a tetrasaccharide comprising residues of galactose, N-acetylglucosamine, galactose and glucose in a linear sequence, all joined by beta-linkages. It is an amino tetrasaccharide and a glucosamine oligosaccharide.
The molecule <smiles>CC(=O)OC1=C(C=C(C=C1)/C=C/C(=O)O)OC</smiles> is a phenyl acetate obtained by the formal condensation of the phenolic group of ferulic acid with acetic acid. It is a member of cinnamic acids, a monomethoxybenzene and a member of phenyl acetates. It derives from a ferulic acid.
The molecule <smiles>Oc1cccc2c1ccc1ccccc21</smiles> is 1-phenanthrol. It has the role of mouse metabolite. It is also related to or classified as phenanthrol.
The molecule <smiles>C[C@@H]([C@@H](O)C(O)=O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> is A hydroxyacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of L-erythro-3-methylmalic acid. It is a conjugate acid of L-erythro-3-methylmalyl-CoA(5-). It is also related to or classified as hydroxyacyl-CoA.
The molecule <smiles>O1C(OC=2C=C(C3C(CC3)C4=CC=CC=C4)C=CC2)C(O)C(O)C(O)C1C(O)=O</smiles> is 3,4,5-trihydroxy-6-[3-(2-phenylcyclobutyl)phenoxy]oxane-2-carboxylic acid. It is also related to or classified as glycoside . It is also related to or classified as stilbenoid.
The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)CC3=CC=CC=C3C)[C@@H](C)CO</smiles> is (8S,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl-[(2-methylphenyl)methyl]amino]methyl]-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[OH-]</smiles> is an oxygen hydride. It has a role as a mouse metabolite. It is a conjugate base of a water.
The molecule <smiles>CC1=CC(=CC(=C1C(=O)OCC(=O)[C@H]([C@H](C)O)O)O)O</smiles> is a benzoate ester obtained by the formal condensation of o-orsellinic acid with (3S,4S)-1,3,4-trihydroxypentan-2-one. It has been isolated from Chaetomium globosum. It has a role as a Chaetomium metabolite. It is a benzoate ester, a member of resorcinols and a secondary alpha-hydroxy ketone.
The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\CCCCCCCC(=O)OC[C@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O)O)O)OC(=O)CCCCCCC/C=C\\C/C=C\\C/C=C\\CC</smiles> is a 3-[alpha-D-galactosyl-(1->6)-beta-D-galactosyl]-1,2-diacyl-sn-glycerol in which the 1- and 2-acyl groups are both specified as alpha-linolenoyl. It has a role as a Brassica napus metabolite. It derives from an alpha-linolenic 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)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O</smiles> is a rutinoside that is quercetin with the hydroxy group at position C-3 substituted with glucose and rhamnose sugar groups. It has a role as a metabolite and an antioxidant. It is a disaccharide derivative, a quercetin O-glucoside, a tetrahydroxyflavone and a rutinoside.
The molecule <smiles>OC(Cn1ccnc1)(P(O)(O)=O)P(O)(O)=O</smiles> is an imidazole compound having a 2,2-bis(phosphono)-2-hydroxyethane-1-yl substituent at the 1-position. It has the role of bone density conservation agent.  It is also related to or classified as 1,1-bis(phosphonic acid) . It is also related to or classified as imidazoles.
The molecule <smiles>CCCCCCCCCCCC(=O)OC[C@@H](CO)OC(=O)CCCCCCCCCCC</smiles> is a 2,3-diacyl-sn-glycerol in which both acyl groups are specified as lauroyl (dodecanoyl). It is a 2,3-diacyl-sn-glycerol and a didodecanoylglycerol.
The molecule <smiles>O=[N+]([O-])\C(=C(\C=C\C=C/C=C(\[C@@H](O)C(C(=O)NC/C=C/C=C/[C@H](O)[C@@H](C[C@H](OC)[C@@]1(O)[C@]2(N(C)C([C@@H]1C)=O)C(=O)O[C@@H]2C)C)(C)C)/C)/C)\C</smiles> is Lajollamycin A. 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](C([O-])=O)[NH3+])CCC[NH2+]CC([C@@H]([C@@H](CO)O)O)=O</smiles> is N(6)-(D-ribulosyl)-L-lysinium zwitterion. Its functional parent is D-ribulose. Its functional parent is L-lysinium(1+). It is also related to or classified as amino-acid cation.
The molecule <smiles>C=CCN1C2=CC=CC=C2C(=C(C1=O)C(=O)NC3=NC(=CS3)C4=CC=CC=C4)O</smiles> is a member of the class of quinolones that is the amide obtained from formal condensation of the carboxy group of 1-allyl-4-hydroxy-2-oxo-1,2-dihydroquinoline-3-carboxylic acid with the amino group of 2-amino-4-phenyl-1,3-thiazole. It is a member of 1,3-thiazoles, a monocarboxylic acid amide, a monohydroxyquinoline and a quinolone.
The molecule <smiles>COC1=CC(=C2C=C(C(=[O+]C2=C1)C3=CC(=C(C(=C3)OC)O)OC)O)O</smiles> is an anthocyanidin cation consisting of benzopyrylium with hydroxy substituents at positions 3 and 5, a methoxy group at position 7 and a 4-hydroxy-3,5-dimethoxyphenyl group at position 2. It has a role as a plant metabolite.
The molecule <smiles>CC(CCC=C(C)C)CO</smiles> is an olefinic compound that is hept-5-en-1-ol substituted by methyl groups at positions 2 and 6 respectively. It has a role as a metabolite. It is a primary alcohol and an olefinic compound.
The molecule <smiles>O[C@H]1C[C@@H](O[C@@H]1COP(O)(O)=O)n1cccnc1=O</smiles> is 2'-deoxyzebularine 5'-phosphate. Its functional parent is zebularine. It is also related to or classified as pyrimidine 2'-deoxyribonucleoside 5'-monophosphate.
The molecule <smiles>COc1ccc(C[C@H](N)C(=O)N[C@@H]2[C@@H](CO)O[C@H]([C@@H]2O)n2cnc3c(ncnc23)N(C)C)cc1</smiles> is an aminonucleoside antibiotic, derived from the Streptomyces alboniger bacterium, that causes premature chain termination during translation taking place in the ribosome. It has the role of nucleoside antibiotic. It has the role of antimicrobial agent. It has the role of antiinfective agent. It has the role of antineoplastic agent. It has the role of protein synthesis inhibitor. It has the role of EC 3.4.11.14 (cytosol alanyl aminopeptidase) inhibitor. It has the role of EC 3.4.14.2 (dipeptidyl-peptidase II) inhibitor. It is also related to or classified as puromycins.
The molecule <smiles>N[C@H]1CC(=O)NC1=O</smiles> is A 3-aminosuccinimide that has S-configuration. It is also related to or classified as 3-aminosuccinimide .
The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)CC3=CC=CC=C3OC)N=N2)[C@H](C)CO</smiles> is (8S,9R)-6-[(2R)-1-hydroxypropan-2-yl]-9-[[(2-methoxyphenyl)methyl-methylamino]methyl]-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>C1C2=CC(=C(C=C2[C@H]3[C@@]1(COC4=C3C=CC(=C4)O)O)O)O</smiles> is a organic heterotetracyclic compound that is a red pigment obtained from the wood of Caesalpinia echinata (Brazil-wood) or Caesalpinia sappan (sappan-wood). It has a role as a plant metabolite, a histological dye, an antineoplastic agent, a biological pigment, an anti-inflammatory agent, an apoptosis inducer, an antioxidant, an antibacterial agent, a NF-kappaB inhibitor and a hepatoprotective agent. It is an organic heterotetracyclic compound, a member of catechols and a tertiary alcohol.
The molecule <smiles>C1C/C(=C\\C(=O)C(=O)[O-])/C=C[C@@H]1O</smiles> is 3-(4-hydroxycyclohex-2-en-1-ylidene)pyruvate obtained by deprotonation of the carboxy group of 3-[(1E,4R)-4-hydroxycyclohex-2-en-1-ylidene]pyruvic acid; major species at pH 7.3. It has a role as a bacterial metabolite. It is a conjugate base of a 3-[(1E,4R)-4-hydroxycyclohex-2-en-1-ylidene]pyruvic acid.
The molecule <smiles>OC[C@H]1OC(O)(CO[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O</smiles> is A glycosyl glycoside comprising D-fructose attached to a D-fructofuranosyl residue via a beta-(2->1)-linkage. It has the role of algal metabolite. It is also related to or classified as glycosyl glycoside.
The molecule <smiles>CCCCC[C@@H](/C=C/C=C\\C/C=C\\C/C=C\\CCCC(=O)NCCS(=O)(=O)O)OO</smiles> is a fatty acid-taurine conjugate derived from N-[15(S)-hydroperoxy-(5Z,8Z,11Z,13E)]-icosatetraenoic acid. It has a role as a mouse metabolite. It derives from a 15(S)-HPETE. It is a conjugate acid of a N-[15(S)-hydroperoxy-(5Z,8Z,11Z,13E)-icosatetraenoyl]taurine(1-).
The molecule <smiles>[O-]C(=O)[C@@H]1CNCCN1</smiles> is an alpha-amino-acid anion that is the conjugate base of piperazine-2-carboxylic acid. It is also related to or classified as alpha-amino-acid anion.
The molecule <smiles>CN1C[C@H]2[C@H](C1)C3=C(C=CC(=C3)Cl)OC4=CC=CC=C24.C(=C\\C(=O)O)\\C(=O)O</smiles> is a maleate salt obtained by combining equimolar amounts of (S,S)-asenapine and maleic acid. It contains a (S,S)-asenapine(1+). It is an enantiomer of a (R,R)-asenapine maleate.
The molecule <smiles>C\C(C(O)=O)=C(\CC(O)=O)C(O)=O</smiles> is A tricarboxylic acid compound consisting of but-2-ene having carboxy substituents at the 1-, 2- and 3-positions. It is a conjugate acid of (2E)-but-2-ene-1,2,3-tricarboxylate. It is also related to or classified as tricarboxylic acid.
The molecule <smiles>C1[C@H]([C@H]2[C@@](O1)(C[C@]34[C@H]5C6=C(C(=C(C=C6C(=O)O[C@@H]7[C@@H]8[C@@H]([C@@H](COC(=O)C9=CC(=C(C(=C9C1=C(C(=C(C=C1C(=O)O8)O)O)O)O)O)O)O[C@H]7OC(=O)C1=CC(=C(C(=C1)O)O)O)OC3=O)O)O)O[C@]5(C(C([C@H]4O2)(O)O)(O)O)O)O)O</smiles> is a ellagitannin isolated from the stem bark of Macaranga barteri and has been shown to exhibit anti-inflammatory activity. It has a role as a metabolite and an anti-inflammatory agent. It is an ellagitannin and a gallate ester.
The molecule <smiles>C1=CC(=CC=C1C#N)O</smiles> is a member of phenols. It has a role as an EC 1.4.3.4 (monoamine oxidase) inhibitor. It derives from a benzonitrile.
The molecule <smiles>CCCCCCCCCCC[C@H](CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OP(=O)([O-])[O-])CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@@]3(C[C@H]([C@H]([C@H](O3)[C@@H](CO)O)O)O[C@@]4(C[C@H]([C@H]([C@H](O4)[C@@H](CO)O)O)O)C(=O)[O-])C(=O)[O-])OP(=O)([O-])[O-])OC(=O)C[C@@H](CCCCCCCCCCC)O)NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O</smiles> is a lipid A oxoanion obtained via deprotonation of the carboxy and phosphate OH groups of (KDO)2-(lauroyl)-lipid IVA; major species at pH 7.3. It is a conjugate base of a (KDO)2-(lauroyl)-lipid IVA.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)O[C@@H]1CCCN2C1=NC(=C(C2=O)CCN3CCC(CC3)C4=NOC5=C4C=CC(=C5)F)C</smiles> is a 3-{2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl}-2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl hexadecanoate that is the (R)-enantiomer of paliperidone palmitate. It is an enantiomer of a (S)-paliperidone palmitate.
The molecule <smiles>CCCC#CC1=CC=C(C=C1)[C@H]2[C@H]3CN(CC(=O)N3[C@@H]2CO)C(=O)CN4CCOCC4</smiles> is (6S,7S,8S)-8-(hydroxymethyl)-4-[2-(4-morpholinyl)-1-oxoethyl]-7-(4-pent-1-ynylphenyl)-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)CC3=CC(=CC=C3)O)[C@@H](C)CO</smiles> is (8S,9R)-9-[[(3-hydroxyphenyl)methyl-methylamino]methyl]-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO</smiles> is the hydroxypolyether that is tetratriacontaethylene glycol in which one of the hydroxy groups is substituted by methoxy. It derives from a tetratriacontaethylene glycol.
The molecule <smiles>C1[C@@]2(C=3CC[C@@]4([C@](C3CC[C@]2(C([C@H]([C@@H]1O)O)(C)C)[H])(C)CC[C@]5([C@]4(C(C[C@@H]5C(C)C)=O)[H])C)C)C</smiles> is 2alpha-hydroxyismotiol-19-one. It has the role of fungal metabolite. It is also related to or classified as triterpenoid .
The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)CC3=CN=CC=C3)N=N2)[C@@H](C)CO</smiles> is (8S,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl(3-pyridinylmethyl)amino]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>[Cl-].[H][C@]12CC[C@]([H])(C[C@@H](C1)OC(=O)C(CO)c1ccccc1)[N@+]2(C)C(C)C</smiles> is the chloride salt of ipratropium. It is also related to or classified as chloride salt, quaternary ammonium salt.
The molecule <smiles>CC1=CC2=C(C=C1C)N(C3=C(N2C[C@@H]([C@@H]([C@@H](COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=NC6=C(N=CN=C65)N)O)O)O)O)O)NC(=O)NC3=O)S(=O)(=O)O</smiles> is a flavin adenine dinucleotide that is FADH2 bearing an N-sulfo substituent at position 5 of the flavin ring system.. It is a member of sulfamic acids and a flavin adenine dinucleotide. It derives from a FADH2.
The molecule <smiles>ClCC1CO1</smiles> is an epoxide that is 1,2-epoxypropene in which one of the methyl hydrogens is substituted by chlorine. Its functional parent is 1,2-epoxypropane. It is also related to or classified as epoxide . It is also related to or classified as organochlorine compound .
The molecule <smiles>CC=CC1=CC=C(C=C1)[C@@H]2[C@@H](N([C@H]2CO)C(=O)C)CN(C)C(=O)C3=CC=CC=N3</smiles> is LSM-41029. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CC1=C(C(CCC1=O)(C)C)/C=C/C(=C/C=C/C(=C/CO)/C)/C</smiles> is a retinoid that is all-trans-retinol in which the hydrogens at position 4 have been replaced by an oxo group. It has a role as an antineoplastic agent. It is a retinoid, a cyclic ketone, an enone and a primary allylic alcohol. It derives from an all-trans-retinol.
The molecule <smiles>N([C@H](C([O-])=O)CC1=CC=CC=C1)C(CCCCCCCCCCCCCCC)=O</smiles> is N-palmitoyl-L-phenylalanine(1-). Its functional parent is hexadecanoate. It is also related to or classified as N-(fatty acyl)-L-phenylalanine(1-) .
The molecule <smiles>CCCCCCCCCCCCCCCCCCN\\1C2=CC=CC=C2C(/C1=C\\C=C\\C=C\\C3=[N+](C4=CC=CC=C4C3(C)C)CCCCCCCCCCCCCCCCCC)(C)C.[O-]Cl(=O)(=O)=O</smiles> is a Cy5 dye and an organic perchlorate salt. It has a role as a fluorochrome. It contains a dilC18(5)(1+).
The molecule <smiles>C1=C(C=C(C(=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)[O-])O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C4=C(C=C5C(=CC(=O)C=C5O4)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)COC(=O)CC(=O)[O-])O)O)O</smiles> is dianion of ternatin C5 arising from deprotonation of the malonyl carboxy and 5-and 7- hydroxy groups. It is a conjugate base of a ternatin C5.
The molecule <smiles>CCCCCCCCCCCCCCCCC[C@H]([C@H](CO)[NH3+])O</smiles> is a cationic sphingoid obtained by protonation of the amino group of C20 sphinganine; major species at pH 7.3. It is a conjugate acid of a C20 sphinganine.
The molecule <smiles>C1CC(C1)C(=O)N2CC3(C2)[C@@H]([C@@H](N3C(=O)C4=CC=CC=N4)CO)C5=CC=CC=C5</smiles> is cyclobutyl-[(2R,3R)-2-(hydroxymethyl)-1-[oxo(2-pyridinyl)methyl]-3-phenyl-1,6-diazaspiro[3.3]heptan-6-yl]methanone. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=CC(=C(C=C34)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O</smiles> is a steroid glucosiduronic acid that is 2-hydroxyestrone having a single beta-D-glucuronic acid residue attached at position 3. It is a beta-D-glucosiduronic acid, a 2-hydroxy steroid, a steroid glucosiduronic acid and a 17-oxo steroid. It derives from a 2-hydroxyestrone. It is a conjugate acid of a 2-hydroxyestrone 3-O-(beta-D-glucuronide)(1-).
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC[C@@H]2[C@@H]([C@@H]([C@H]([C@H](O2)O)NC(=O)C)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)CO)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O[C@@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)O)O)O)O</smiles> is an amino pentasaccharide in which a galactose residue is linked beta(1->3) to the residue at the reducing end of a linear chain of two galactose residues, one N-acetylglucosamine residue and one N-acetylgalactosamine residue, sequentially linked alpha(1->4), beta(1->4) and beta(1->6). It is an amino pentasaccharide, a galactosamine oligosaccharide and a glucosamine oligosaccharide.
The molecule <smiles>Cl.Clc1ccc2N=C3NC(=O)CN3Cc2c1Cl</smiles> is the hydrochloride salt of anagrelide. It has the role of antifibrinolytic drug. It has the role of platelet aggregation inhibitor. It is also related to or classified as hydrochloride.
The molecule <smiles>C([C@H](N)C(=O)O)SS</smiles> is an S-substituted L-cysteine where the S-substituent is specified as sulfanyl. It has the role of mouse metabolite. It has the role of human metabolite. It is also related to or classified as S-substituted L-cysteine .
The molecule <smiles>CCCO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COS(=O)(=O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)NC(=O)C)O)OC(=O)C</smiles> is an oligosaccharide sulfate formed by sulfating propyl N-acetyl-beta-D-glucosaminyl-(1->4)-2-O-acetyl-alpha-D-glucoside at O-6 of the reducing-end residue. It is an amino disaccharide, an oligosaccharide sulfate and a glycoside. It is a conjugate acid of a beta-D-GlcpNAc-(1->4)-alpha-D-Glcp2Ac6SOPr(1-).
The molecule <smiles>OCCC(C(=O)[H])=O</smiles> is A 2-oxo aldehyde that is 4-hydroxybutanal carrying an oxo group at position 2. It is a degradation product of vitamin C. It has the role of antibacterial agent. It has the role of human xenobiotic metabolite. It is also related to or classified as 2-oxo aldehyde . It is also related to or classified as beta-hydroxy ketone.
The molecule <smiles>C[C@H](CCCCCCCCCCCCCCCCC[C@H](CC(=O)O)O)O</smiles> is a dihydroxy monocarboxylic acid that is behenic acid (docosanoic acid) in which the pro-R hydrogens at positions 3 and 21 are replaced by hydroxy groups. It is an (omega-1)-hydroxy fatty acid, a 3-hydroxy carboxylic acid, a dihydroxy monocarboxylic acid and a long-chain fatty acid. It derives from a docosanoic acid.