mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C=CCC/C(=N/OS(=O)(=O)O)/S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O</smiles> is an alkenylglucosinolic acid that consists of 1-thio-beta-D-glucopyranose having a 5-[(sulfooxy)imino]pent-1-en-5-yl group attached to the anomeric sulfur. It is a conjugate acid of a gluconapin(1-).
The molecule <smiles>N(N=O)(CC(C)=O)CC(C)=O</smiles> is A nitrosamine that is iminodiacetone that is substituted by a nitroso group at the N-atom. It induces pancreatic ductal adenocarcinomas in Syrian golden hamsters (other rodents are not susceptible). It has the role of carcinogenic agent. It is also related to or classified as ketone . It is also related to or classified as nitrosamine .
The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@@H]2OC[C@@H]3[C@H]([C@@H]([C@H](O3)OC[C@@H]4[C@H]([C@@H]([C@H](O4)OC[C@@H]5[C@H]([C@@H](C(O5)O)O)O)O)O)O)O[C@@H]6[C@H]([C@@H]([C@H](O6)CO)O)O[C@H]7[C@H]([C@@H]([C@H](O7)CO)O)O)CO)O)O)O)O</smiles> is a branched heptasaccharide comprising seven D-arabinofuranose units, in an assembly consisting of three arabinose residues linked alpha(1->5) with alpha-arabinosyl-(1->2)-alpha-arabinosyl disaccharide units linked to the 3- and 5-positions of the residue distal from the reducing-end residue.
The molecule <smiles>[O-]Cl(=O)(=O)=O.Nc1ccc2cc3ccc(N)cc3[n+](CCCC(=O)NCCN3C(=O)C=CC3=O)c2c1</smiles> is ATTO 465-4. Its functional parent is ATTO 465-2. It is also related to or classified as dicarboximide .
The molecule <smiles>CC(C)(C)N(NC(=O)c1ccc(Cl)cc1)C(=O)c1ccccc1</smiles> is halofenozide. Its functional parent is N'-benzoyl-N-(tert-butyl)benzohydrazide. It is also related to or classified as bisacylhydrazine insecticide, monochlorobenzenes.
The molecule <smiles>CCC(=O)N1C[C@@H]([C@@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3CC3)OC[C@H]1C)C)OC)C</smiles> is N-[(4R,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(1-oxopropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1(=O)C(C)=C(C(=O)C2=CC=CC=C12)C/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C</smiles> is A menaquinone whose side-chain contains 9 isoprene units in an all-trans-configuration. It has the role of Escherichia coli metabolite. It is also related to or classified as menaquinone .
The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1Oc1ccc(cc1)[N+]([O-])=O</smiles> is an N-acetyl-beta-D-galactosaminide having a 4-nitrophenyl substituent at the anomeric position. It is also related to or classified as N-acetyl-beta-D-galactosaminide .
The molecule <smiles>COC1=CC=C(C=C1)C(C2CC2)(C3=CN=CN=C3)O</smiles> is a tertiary alcohol that is methanol in which the hydrogens attached to the carbon are replaced by cyclopropyl, p-methoxyphenyl and pyrimidin-5-yl groups. By inhibiting gibberellin biosynthesis, ancymidol reduces plant growth, resulting in reduced internode elongation and thus more compact plants. It is used in the commercial production of a wide variety of container-grown bedding and foliage plants, including chrysanthemums, Easter lilies and poinsettias. It has a role as a plant growth retardant, a cellulose synthesis inhibitor and a gibberellin biosynthesis inhibitor. It is a tertiary alcohol and a member of pyrimidines.
The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C)CC4=CC=CC=N4</smiles> is N-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-pyridinylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[O-]Cl(=O)(=O)=O.Nc1ccc2cc3ccc(N)cc3[n+](CCCC(=O)NCCCCCNC(=O)CCCCC3SCC4NC(=O)NC34)c2c1</smiles> is ATTO 465-7. Its functional parent is ATTO 465-2. It is also related to or classified as thiabicycloalkane.
The molecule <smiles>C1(=O)C(C)=C(C(=O)C2=CC=CC=C12)C/C=C(\C)/CCCC(C)CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C</smiles> is A member of the class of menaquinones that is menaquinone-9 in which the double bond that is second nearest to the naphthoquinone moiety has been dihydrogenated. It has the role of bacterial metabolite. Its functional parent is menaquinone-9. It is also related to or classified as menaquinones.
The molecule <smiles>O[C@H]1[C@H](O)[C@@H](O)[C@H](OP([O-])([O-])=O)[C@H](O)[C@@H]1O</smiles> is an organophosphate oxoanion that is the dianion of 1D-myo-inositol 1-phosphate. It has the role of Saccharomyces cerevisiae metabolite. It has the role of human metabolite. It is also related to or classified as monosaccharide 1-phosphate(2-) . It is also related to or classified as myo-inositol phosphate(2-), inositol phosphate oxoanion.
The molecule <smiles>CCCCCCCCCCCCCCCCC(C(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@@H](/C=C/CCCCCCCCCC(C)C)O)O</smiles> is an N-acyl-15-methylhexadecasphing-4-enine-1-phosphocholine in which the acyl group has 18 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecasphing-4-enine.
The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3CCCC3)C(=O)N(C[C@H]1OC)C)C)CCC(F)(F)F</smiles> is N-[(5S,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(3,3,3-trifluoropropyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopentanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>N1=CN=C2C(=C1N)C(=CN2[C@H]3[C@H](O)[C@H](O)[C@H](O3)CO)C#N</smiles> is an N-glycosylpyrrolopyrimidine that is tubercidin in which the hydrogen at position 5 of the pyrrolopyrimidine moiety has been replaced by a cyano group. It has the role of antimetabolite. It has the role of antineoplastic agent. It has the role of apoptosis inducer. It has the role of bacterial metabolite. It is also related to or classified as ribonucleoside . It is also related to or classified as nitrile . It is also related to or classified as N-glycosylpyrrolopyrimidine, antibiotic antifungal agent.
The molecule <smiles>OC(=O)C(\Cl)=C\C=C(/Cl)C(O)=O</smiles> is 2,5-dichloro-trans,trans-muconic acid. Its functional parent is trans,trans-muconic acid. It is also related to or classified as 2,5-dichloromuconic acid .
The molecule <smiles>O=c1ccc2cc3ccoc3cc2o1</smiles> is the simplest member of the class of psoralens that is 7H-furo[3,2-g]chromene having a keto group at position 7. It has been found in plants like  Psoralea corylifolia and Ficus salicifolia. It has the role of plant metabolite. It is also related to or classified as psoralens.
The molecule <smiles>C[C@@]1(C[C@@]2([C@@H](CC(=O)O2)OO1)C)CCCCCCCCCCCCC3=CC=C(C=C3)O</smiles> is an organic heterobicyclic compound that is a cyclic peroxy compound isolated from the Australian marine sponge Plakinastrella clathrata. It has a role as a metabolite. It is a gamma-lactone, an organic heterobicyclic compound and a member of phenols.
The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)CC3CC3</smiles> is N-[(5S,6S,9R)-8-(cyclopropylmethyl)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CNC(=O)ON=C(C)C(C)S(C)(=O)=O</smiles> is butoxycarboxim. It has the role of agrochemical. It has the role of carbamate insecticide. It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor. It is also related to or classified as carbamate ester.
The molecule <smiles>C1=C[N+](=CN1CCCC[C@@H](C(=O)O)N)CCCC[C@@H](C(=O)O)N</smiles> is an imidazolium ion formed via cyclo-dimerisation of L-lysine and glyoxal. It has a role as an epitope. It is an imidazolium ion, a L-lysine derivative and a non-proteinogenic L-alpha-amino acid.
The molecule <smiles>CC1=C(SC(=N1)N2[C@H]([C@@H]([C@@H]2C#N)C3=CC=CC=C3)CO)C</smiles> is (2R,3R,4R)-1-(4,5-dimethyl-2-thiazolyl)-4-(hydroxymethyl)-3-phenyl-2-azetidinecarbonitrile. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>[C@H]1([C@H](C([C@H]([C@H](C1O)O)O)OP(=O)([O-])[O-])O)O</smiles> is dianion of 1D-myo-inositol 4-phosphate. It has a role as a human metabolite. It is an inositol phosphate oxoanion and a myo-inositol phosphate(2-). It is a conjugate base of a 1D-myo-inositol 4-phosphate.
The molecule <smiles>C1C[C@H](C[C@]2(C[C@H]([C@@]3([C@](C[C@@H]([C@]4([C@]3(CC[C@@]4([C@@](CC(CC(C)C)O)(C)[H])[H])[H])C)O)([C@@]12C)[H])[H])O)[H])O</smiles> is 5b-Cholestane-3a,7a,12a,23-tetrol. It is also related to or classified as 3alpha-hydroxy steroid . It is also related to or classified as 7alpha-hydroxy steroid . It is also related to or classified as 12alpha-hydroxy steroid, 23-hydroxy steroid.
The molecule <smiles>C(C[N+](C)(C)C)OP(=O)([O-])OC[C@H](OCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC</smiles> is A 1-acyl-2-alkyl-sn-glycero-3-phosphocholine in which the acyl and alkyl groups at positions 1 and 2 are specified as hexadecanoyl and hexadecyl respectively. It has the role of Papio hamadryas metabolite. Its functional parent is hexadecanoic acid. It is also related to or classified as 1-acyl-2-alkyl-sn-glycero-3-phosphocholine . It is also related to or classified as phosphatidylcholine O-32:0 .
The molecule <smiles>CC(C)(C)N(NC(=O)c1ccccc1)C(=O)c1ccccc1</smiles> is N'-benzoyl-N-(tert-butyl)benzohydrazide. Its functional parent is 1,2-dibenzoylhydrazine. It is also related to or classified as bisacylhydrazine insecticide.
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)OP(=O)(O)O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O[C@H]5[C@H]([C@H]([C@H]6[C@H](O5)COC(O6)(C)C(=O)O)O)O)O)O)O)O)O)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C</smiles> is an oligosaccharide phosphate that is beta-D-Man-(1->4)-beta-D-GlcA-(1->2)-alpha-D-Man-(1->3)-beta-D-Glc-(1->4)-alpha-D-Glc-1-diphospho-ditrans,polycis-undecaprenol in which the terminal mannosyl group has been converted to its 4,6-O-1-carboxyethylidene derivative. It derives from a beta-D-Man-(1->4)-beta-D-GlcA-(1->2)-alpha-D-Man-(1->3)-beta-D-Glc-(1->4)-alpha-D-Glc-1-diphospho-ditrans,polycis-undecaprenol. It is a conjugate acid of a 4,6-Me(COOH)C-beta-D-Man-(1->4)-beta-D-GlcA-(1->2)-alpha-D-Man-(1->3)-beta-D-Glc-(1->4)-alpha-D-Glc-1-diphospho-ditrans,polycis-undecaprenol(4-).
The molecule <smiles>OC(=O)\C=C/C([O-])=O</smiles> is A hydrogen butenedioate that is the  conjugate base of maleic acid. It is a conjugate acid of maleate(2-).  It is also related to or classified as hydrogen butenedioate . It is also related to or classified as maleate.
The molecule <smiles>C(O)(CC(CCCCCCCCCCC(CC(O)=O)(C)C)(C)C)=O</smiles> is an alpha,omega-dicarboxylic acid that is hexadecanedioic acid carrying methyl groups at positions 3 and 14. It is a free fatty acid 1 (FFA1/GPR40) receptor agonist and an ATP citrate lyase inhibitor, and exhibits hypolipidemic and antidiabetogenic properties. It has the role of EC 2.3.3.8 (ATP citrate synthase) inhibitor. It has the role of hypoglycemic agent. It has the role of antilipemic drug. It has the role of EC 6.4.1.2 (acetyl-CoA carboxylase) inhibitor. It has the role of G-protein-coupled receptor agonist. It is also related to or classified as alpha,omega-dicarboxylic acid.
The molecule <smiles>O=C(NCCN1CCOCC1)[C@@H]2N[C@@H]([C@@]3(C4=CC=C(C=C4NC3=O)Cl)[C@]2(C=5C(=C(C=CC5)Cl)F)[H])CC(C)(C)C</smiles> is an azaspiro compound resulting from the formal fusion of position 3 of 6-chloro-oxindole with position 3 of (2R,3SS5S)-3-(3-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-N-[2-(morpholin-4-yl)ethyl]pyrrolidine-2-carboxamide. It is a potent inhibitor of the MDM2-p53 interaction. It has the role of apoptosis inducer. It is also related to or classified as secondary carboxamide .      It is also related to or classified as monofluorobenzenes . It is also related to or classified as azaspiro compound, pyrrolidines, oxindoles, morpholines, monochlorobenzenes.
The molecule <smiles>C1(C(C2(C(=C(C1(C2(Cl)Cl)Cl)Cl)Cl)Cl)C(=O)O)C(=O)O</smiles> is a bridged organochlorine compound resulting from the Diels-Alder reaction of hexachlorocyclopentadiene with maleic anhydride followed by hydrolysis of the resulting anhydride. A chemical intermediate used in the preparation of fire-retardant polyester resins and plasticisers. It has a role as a carcinogenic agent. It is an organochlorine compound, a dicarboxylic acid and a bridged compound.
The molecule <smiles>O([C@H](COC(=O)CCCCCCCCCCCCCCC)COP(OCC[N+](C)(C)C)(=O)[O-])C(=O)CCCCCC([H])=O</smiles> is A 1,2-diacyl-sn-glycero-3-phosphocholine in which the 1- and 2-acyl groups are specified as hexadecanoyl and 7-oxoheptanoyl respectively. It has the role of Papio hamadryas metabolite. Its functional parent is hexadecanoic acid. Its functional parent is 7-oxoheptanoic acid. It is also related to or classified as aldehyde . It is also related to or classified as 1,2-diacyl-sn-glycero-3-phosphocholine .
The molecule <smiles>C1CCN(CC1)CCNC(=O)C[C@@H]2C=C[C@H]([C@@H](O2)CO)NC(=O)C3=CN=CC=C3</smiles> is N-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-oxo-2-[2-(1-piperidinyl)ethylamino]ethyl]-3,6-dihydro-2H-pyran-3-yl]-3-pyridinecarboxamide. Its functional parent is nicotinamide. It is also related to or classified as pyridinecarboxamide.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO[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)O)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O[C@@H]9[C@H]([C@H]([C@@H]([C@H](O9)CO)O)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)O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)O)NC(=O)C)O</smiles> is a polysaccharide that is alpha-D-Glcp-(1->3)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->3)-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc-(1->4) in which the mannopyranosyl group attached by a (1->4)-linkage to the 2-acetamidoglucopyranosyl group is substituted at position 6 by an alpha-D-Manp group, which in turn is substituted at positions 3 and 6 by 2-O-alpha-D-Manp-alpha-D-Manp groups.
The molecule <smiles>O=C(Nc1cccc(c1)C1=NCCN1)Nc1cccc(c1)C1=NCCN1</smiles> is imidocarb. It has the role of antiprotozoal drug. It is also related to or classified as ureas.
The molecule <smiles>[O-]Cl(=O)(=O)=O.CN(C)c1ccc2cc3ccc(cc3[n+](CCCC(O)=O)c2c1)N(C)C</smiles> is ATTO 495-2. Its functional parent is ATTO 465-2. It is also related to or classified as monocarboxylic acid.
The molecule <smiles>O([C@H](COC(=O)CCCCCCCCCCCCCCC)COP(OCC[N+](C)(C)C)(=O)[O-])C(=O)CCCCCCCC([H])=O</smiles> is A 1,2-diacyl-sn-glycero-3-phosphocholine in which the 1- and 2-acyl groups are specified as hexadecanoyl and 9-oxononanoyl respectively. It has the role of Papio hamadryas metabolite. It has the role of human metabolite. Its functional parent is hexadecanoic acid. Its functional parent is 9-oxononanoic acid. It is also related to or classified as aldehyde . It is also related to or classified as 1,2-diacyl-sn-glycero-3-phosphocholine .
The molecule <smiles>CCC1CC1CC(C)C2CC2C[C@H]([C@@H](CC)C(=O)[O-])O</smiles> is the conjugate base of alpha-mycolic acid type-1 (II). A class of mycolic acids characterized by the presence of a proximal trans and a distal cis cyclopropyl group in the meromycolic chain.
The molecule <smiles>ClC1=CC=C(OC=2C=C(COC[C@@H](C3=CC=C(OCC)C=C3)C(F)(F)F)C=CC2)C=C1</smiles> is A 1-(4-chlorophenoxy)-3-{[2-(4-ethoxyphenyl)-3,3,3-trifluoropropoxy]methyl}benzene that has (R)-configuration. It is also related to or classified as 1-(4-chlorophenoxy)-3-{[2-(4-ethoxyphenyl)-3,3,3-trifluoropropoxy]methyl}benzene .
The molecule <smiles>C[C@H](NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(C)=O)C(=O)N[C@H](CCC(=O)N[C@@H](CCC[C@@H](N)C(O)=O)C(O)=O)C(O)=O</smiles> is UDP-N-acetylmuramoyl-L-alanyl-D-gamma-glutamyl-meso-2,6-diaminoheptanedioic acid. It is a conjugate acid of UDP-N-acetylmuramoyl-L-alanyl-D-gamma-glutamyl-meso-2,6-diaminoheptanedioate(4-). It is also related to or classified as UDP-glycopeptide.
The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3CCC3)C(=O)N(C[C@H]1OC)C)C)C(=O)NC(C)C</smiles> is (5S,6R,9S)-14-[[cyclobutyl(oxo)methyl]amino]-5-methoxy-3,6,9-trimethyl-2-oxo-N-propan-2-yl-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-8-carboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C(=C/C(=C\C=O)/O)/C(=O)[O-]</smiles> is an aldehydic acid anion resulting from the deprotonation of the carboxy group of (2Z,4E)-4-hydroxymuconic semialdehyde. It is also related to or classified as 6-oxo monocarboxylic acid anion, aldehydic acid anion.
The molecule <smiles>OC(COP([O-])([O-])=O)C(O)c1c[nH]c2ccccc12</smiles> is an organophosphate oxoanion resulting the from removal of two protons from the phosphate group of 1-C-(indol-3-yl)glycerol 3-phosphate. It has the role of Saccharomyces cerevisiae metabolite. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>C([C@H](CO)N)C(=O)O</smiles> is a beta-amino acid that is butanoic acid substituted by an amino group at position 3 and a hydroxy group at position 4. It is a beta-amino acid and a hydroxy monocarboxylic acid.
The molecule <smiles>Cc1cc(C)cc(c1)C(=O)N(NC(=O)c1ccc2OCCCc2c1C)C(C)(C)C</smiles> is chromafenozide. Its functional parent is benzohydrazide. It is also related to or classified as bisacylhydrazine insecticide.
The molecule <smiles>CC[C@H](C)C(=O)Nc1ncc(nc1CCCNC(N)=N)-c1c[nH]c2ccccc12</smiles> is oxidized Cypridina luciferin. It has the role of oxidized luciferins. It is also related to or classified as Cypridina luciferin . It is also related to or classified as pyrazines, guanidines.
The molecule <smiles>C1=CC2=C(C(=C(C=C2Cl)I)O)N=C1</smiles> is a monohydroxyquinoline that is quinolin-8-ol in which the hydrogens at positions 5 and 7 are replaced by chlorine and iodine, respectively. It has antibacterial and atifungal properties, and is used in creams for the treatment of skin infections. It has also been investigated as a chelator of copper and zinc ions for the possible treatment of Alzheimer's disease. It has a role as an antifungal agent, an antineoplastic agent, an antimicrobial agent, an antibacterial agent, a chelator and an antiprotozoal drug. It is an organochlorine compound, an organoiodine compound and a monohydroxyquinoline.
The molecule <smiles>COC1=CC=C(C=C1)[N+](=O)[O-]</smiles> is a member of the class of 4-nitroanisoles that is anisole in which one the hydrogen meta to the methoxy group is replaced by a nitro group.
The molecule <smiles>[H][C@@](COC(C)=O)(COP([O-])(=O)OCC[N+](C)(C)C)OC(C)=O</smiles> is A 1,2-diacyl-sn-glycero-3-phosphocholine in which the acyl groups at C-1 and C-2 contain 38 carbons in total with 6 double bonds. It has the role of metabolite. It is also related to or classified as 1,2-diacyl-sn-glycero-3-phosphocholine .
The molecule <smiles>[C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\OS([O-])(=O)=O)/CC=C</smiles> is an alkenylglucosinolate that is the conjugate base of sinigrin. It is also related to or classified as (Z)-glucosinolate(1-) . It is also related to or classified as alkenylglucosinolate.
The molecule <smiles>CCCCCC(=O)CC[C@H]1[C@@H](C[C@@H]([C@@H]1C/C=C\\CCCC(=O)[O-])O)O</smiles> is a prostaglandin carboxylic acid anion that is the conjugate base of 13,14-dihydro-15-keto-PGF2alpha, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 13,14-dihydro-15-keto-PGF2alpha.
The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)C)C(=O)N(C[C@H]1OC)C)C)C(=O)CN(C)C</smiles> is N-[(4R,7S,8S)-5-[2-(dimethylamino)-1-oxoethyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(=O)CCC1=C(C)CCCC1(C)C</smiles> is A methyl ketone in which the keto group is attached to a 2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethyl group. It has the role of oxidized luciferins. It is also related to or classified as Latia luciferin . It is also related to or classified as methyl ketone.
The molecule <smiles>CCCCCCCCC(=O)O</smiles> is a C9 straight-chain saturated fatty acid which occurs naturally as esters of the oil of pelargonium. Has antifungal properties, and is also used as a herbicide as well as in the preparation of plasticisers and lacquers. It has a role as an antifeedant, a plant metabolite, a Daphnia magna metabolite and an algal metabolite. It is a straight-chain saturated fatty acid and a medium-chain fatty acid. It is a conjugate acid of a nonanoate. It derives from a hydride of a nonane.
The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3CCCC3)C(=O)N(C[C@H]1OC)C)C)CCC(F)(F)F</smiles> is N-[(5S,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(3,3,3-trifluoropropyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopentanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>OC(=O)\C=C\C(Cl)=C\C(O)=O</smiles> is 3-chloro-trans,trans-muconic acid. Its functional parent is trans,trans-muconic acid. It is also related to or classified as 3-chloromuconic acid .
The molecule <smiles>C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H](C(O4)O)OC(=O)CCCC(=O)O)O)O)O)N</smiles> is a nucleotide-sugar having ADP as the nucleotide fragment and 2-O-glutaryl-D-ribofuranos-5-yl as the sugar component. It derives from an ADP-D-ribose. It is a conjugate acid of a 2''-O-glutaryl-ADP-D-ribose(3-).
The molecule <smiles>C1=C(OC=C(C1=O)O)CO</smiles> is a pyranone that is 4H-pyran substituted by a hydroxy group at position 5, a hydroxymethyl group at position 2 and an oxo group at position 4. It has been isolated from the fungus Aspergillus oryzae. It has a role as a NF-kappaB inhibitor, an Aspergillus metabolite, a skin lightening agent, an EC 1.10.3.1 (catechol oxidase) inhibitor, an EC 1.10.3.2 (laccase) inhibitor, an EC 1.13.11.24 (quercetin 2,3-dioxygenase) inhibitor, an EC 1.14.18.1 (tyrosinase) inhibitor and an EC 1.4.3.3 (D-amino-acid oxidase) inhibitor. It is an enol, a primary alcohol and a member of 4-pyranones. It derives from a hydride of a 4H-pyran.
The molecule <smiles>CCCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@@H]([C@H](CN(C2=O)C)OC)C)C(=O)C3=CC=CC=C3F)C</smiles> is N-[(4R,7S,8R)-5-[(2-fluorophenyl)-oxomethyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CN1CCc2cc3OCOc3cc2C(=O)Cc2ccc3OCOc3c2C1</smiles> is A dibenzazecine alkaloid isolated from Fumaria vaillantii. It has the role of plant metabolite. It is also related to or classified as dibenzazecine alkaloid.
The molecule <smiles>[H][C@@](COC(C)=O)(COP([O-])(=O)OCC[N+](C)(C)C)OC(C)=O</smiles> is A 1,2-diacyl-sn-glycero-3-phosphocholine in which the acyl groups at C-1 and C-2 contain 36 carbons in total with 4 double bonds. It has the role of human metabolite. It is also related to or classified as 1,2-diacyl-sn-glycero-3-phosphocholine .
The molecule <smiles>NC(=O)c1ncn([C@@H]2O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]2O)c1\N=C\N[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of 1-(5-phospho-beta-D-ribosyl)-5-[(5-phospho-beta-D-ribosylamino)methylideneamino]imidazole-4-carboxamide. It has the role of Saccharomyces cerevisiae metabolite. It is also related to or classified as organophosphate oxoanion.