anonymous041/ChEBI-Augmented huggingface dataset:
The molecule C[N+](C)(C)C\C=C\C(O)=O C[N+](C)(C)C\C=C\C(O)=O is A 4-(trimethylammonio)but-2-enoic acid with a (E)-configuration at the double bond. It is a conjugate acid of (E)-4-(trimethylammonio)but-2-enoate . It is also related to or classified as 4-(trimethylammonio)but-2-enoic acid  .
The molecule O=C1N2[C@H](C(=O)OC(C(O)CC(O)CC)(CC(C3OC(CC3)CCC=C(C(C(CCC=C1)C)=O)C)C)C)CCC2 O=C1N2[C@H](C(=O)OC(C(O)CC(O)CC)(CC(C3OC(CC3)CCC=C(C(C(CCC=C1)C)=O)C)C)C)CCC2 is Nocardiopsin D. It is also related to or classified as lactam  . It is also related to or classified as macrolide  .
The molecule C(/C=C/CC(=O)O)C(=O)C(=O)O is an oxo dicarboxylic acid that is 2-oxohept-4-ene in which the two terminal methyl groups are replaced by carboxy groups. It is an oxo dicarboxylic acid and an olefinic compound. It is a conjugate acid of a 2-oxohept-4-ene-1,7-dioate. It is a tautomer of a 2-hydroxyhepta-2,4-dienedioic acid.
The molecule Cc1cc(O)cc(C)c1C Cc1cc(O)cc(C)c1C is A phenol that consists of 1,2,3-trimethylbenzene having a single phenolic hydroxy substituent located at position 5. It is also related to or classified as phenols  .
The molecule c1ccc2c(c1)ccc1c2ccc2c3ccccc3ccc12 c1ccc2c(c1)ccc1c2ccc2c3ccccc3ccc12 is an ortho-fused polycyclic arene consisting of five fused benzene rings. It is obtained during the distillation of petroleum. It is also related to or classified as ortho-fused polycyclic arene .
The molecule CCCCCC(O)\C=C\C=C/C\C=C/C\C=C/CCCC([O-])=O CCCCCC(O)\C=C\C=C/C\C=C/C\C=C/CCCC([O-])=O is an icosanoid anion that is the conjugate base of 15-HETE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as icosanoid anion .
The molecule C(C[N+](C)(C)C)OP(=O)([O-])OC[C@H](OC(CCC/C=C\C\C=C/C=C/[C@H](C/C=C\CCCCC)O)=O)COC(=O)CCCCCCCCCCCCCCC C(C[N+](C)(C)C)OP(=O)([O-])OC[C@H](OC(CCC/C=C\C\C=C/C=C/[C@H](C/C=C\CCCCC)O)=O)COC(=O)CCCCCCCCCCCCCCC is A 1,2-diacyl-sn-glycero-3-phosphocholine in which the acyl groups at positions 1 and 2 are specified as hexadecanoyl and (5Z,8Z,10E,12S,14Z)-12-hydroxyicosatetraenoyl respectively. It has the role of mouse metabolite . Its functional parent is hexadecanoic acid . It is also related to or classified as 1,2-diacyl-sn-glycero-3-phosphocholine  .
The molecule C(CCCCCCC/C=C\[C@@H](/C=C\C/C=C\CC)OO)(=O)[O-] C(CCCCCCC/C=C\[C@@H](/C=C\C/C=C\CC)OO)(=O)[O-] is A hydroperoxyoctadecatrienoate obtained by deprotonation of the carboxylic acid group of (9Z,11S,12Z,15Z)-11-hydroperoxyoctadecatrienoic acid. Major microspecies at pH 7.3. Its functional parent is alpha-linolenate . It is also related to or classified as hydroperoxyoctadecatrienoate .
The molecule O(C1[C@@H](O)[C@H](O)C(O[C@H]1OC=2C=C3OC(CC(=O)C3=C(O)C2)C4=CC(O)=C(OC)C=C4)CO[C@@H]5OC([C@H](O)C(O)[C@@H]5O)C)[C@@H]6OC([C@H](O)C(O)[C@@H]6O)C O(C1[C@@H](O)[C@H](O)C(O[C@H]1OC=2C=C3OC(CC(=O)C3=C(O)C2)C4=CC(O)=C(OC)C=C4)CO[C@@H]5OC([C@H](O)C(O)[C@@H]5O)C)[C@@H]6OC([C@H](O)C(O)[C@@H]6O)C is 5,7,3'-Trihydroxy-4'-methoxyflavanone 7-(2,6-dirhamnosylglucoside). It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .
The molecule C1=C(C=[N+](C=C1C(=O)O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)C(=O)O is a pyridine nucleotide having 3,5-dicarboxypyridine as the nucleobase. It is a pyridine nucleotide and a nucleoside 5'-monophosphate. It derives from a nicotinic acid D-ribonucleotide. It is a conjugate acid of a pyridinium-3,5-biscarboxylate mononucleotide(3-).
The molecule [H][C@@]1(OC(O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@H](O)COP([O-])([O-])=O [H][C@@]1(OC(O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@H](O)COP([O-])([O-])=O is the dianion obtained by removal of two protons from the phosphate group of D-glycero-D-manno-heptose 7-phosphate. It is also related to or classified as aldoheptose phosphate , organophosphate oxoanion .
The molecule O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC2=C(OC)C(O)=C3C(OC(=C(OC)C3=O)C4=CC(OC)=C(O)C(OC)=C4)=C2)CO O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC2=C(OC)C(O)=C3C(OC(=C(OC)C3=O)C4=CC(OC)=C(O)C(OC)=C4)=C2)CO is 6-Hydroxymyricetin 3,6,3',5'-tetramethyl ether 7-glucoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .
The molecule O[C@H]1[C@H](O)[C@@H](O)[C@H](OC(=O)Cc2c[nH]c3ccccc23)[C@H](O)[C@@H]1O O[C@H]1[C@H](O)[C@@H](O)[C@H](OC(=O)Cc2c[nH]c3ccccc23)[C@H](O)[C@@H]1O is A cyclitol ester that is 1D-myo-inositol bearing a indol-3-acetyl substituent at position 1. Its functional parent is myo-inositol . It is also related to or classified as cyclitol ester , indoleacetic acid ester conjugate , indoles .
The molecule C(C[N+](C)(C)C)OP(=O)([O-])OC[C@H](OC(CCC[C@@H](/C=C/C=C\C/C=C\C/C=C\CCCCC)O)=O)COC(=O)CCCCCCCCCCCCCCC C(C[N+](C)(C)C)OP(=O)([O-])OC[C@H](OC(CCC[C@@H](/C=C/C=C\C/C=C\C/C=C\CCCCC)O)=O)COC(=O)CCCCCCCCCCCCCCC is A 1,2-diacyl-sn-glycero-3-phosphocholine in which the acyl groups at positions 1 and 2 are specified as hexadecanoyl and (5S,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoyl respectively. It has the role of mouse metabolite . Its functional parent is hexadecanoic acid . It is also related to or classified as 1,2-diacyl-sn-glycero-3-phosphocholine  .
The molecule N=1C(C[C@@H](C(=O)O)NC(=O)C)=CN(C1)C(C(CCCCC)O)CCO N=1C(C[C@@H](C(=O)O)NC(=O)C)=CN(C1)C(C(CCCCC)O)CCO is an L-histidine derivative in which the alpha-amino nitrogen of the amino acid has entered into amide formation with acetic acid and the tele- nitrogen carries a 1,4-dihydroxynonan-3-yl substituent. It has been synthesised by reaction of (E)-4-hydroxynon-2-enal (HNE) with N-acetyl-L-histidine, the tele nitrogen of histidine reacting with the double bond function of HNE via formation of a Michael adduct. It is also related to or classified as L-histidine derivative .
The molecule N=C1C=CC=CC1=O N=C1C=CC=CC1=O is the monoimine of 1,2-benzoquinone. Its functional parent is 1,2-benzoquinone . It is also related to or classified as quinone imine .
The molecule O1[C@@H]([C@H]([C@@H]([C@@H]1O)O)O)CO O1[C@@H]([C@H]([C@@H]([C@@H]1O)O)O)CO is A D-arabinofuranose with a beta-configuration at the anomeric position. It is also related to or classified as D-arabinofuranose  .
The molecule O1CCN(CC1)CC2=CC=C(C=C2)C#CC3=CC=C(C(=O)N[C@@H]([C@H](O)C)C(=O)NO)C=C3 O1CCN(CC1)CC2=CC=C(C=C2)C#CC3=CC=C(C(=O)N[C@@H]([C@H](O)C)C(=O)NO)C=C3 is an L-threonine derivative obtained by formal condensation of the carboxy group of 4-({4-[(morpholin-4-yl)methyl]phenyl}ethynyl)benzoic acid with the amino group of N-hydroxy-L-threoninamide. It has the role of lipopolysaccharide biosynthesis inhibitor . It has the role of EC 3.5.1.108 (UDP-3-O-acyl-N-acetylglucosamine deacetylase) inhibitor . It has the role of antimicrobial agent .    It is also related to or classified as acetylenic compound  . It is also related to or classified as benzamides , hydroxamic acid , morpholines , L-threonine derivative .
The molecule C[C@@]12C[C@H]([C@@H]([C@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3C=C(C(=O)C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)[C@](C)(C(=O)C[C@@H](C(C)(C)O)OC)O)O is a triterpenoid saponin that is cucurbita-1,5-diene substituted by hydroxy groups at positions 16, 20 and 25, a methoxy group at position 24, oxo groups at positions 3, 11 and 22 and a beta-D-glucopyranosyloxy residue at position 2. It has been isolated from the roots of Machilus yaoshansis. It has a role as a plant metabolite. It is a beta-D-glucoside, a monosaccharide derivative, a triterpenoid saponin, a cucurbitacin and a tertiary alpha-hydroxy ketone.
The molecule [H][C@]12[C@@H]3CC[C@@]4(C)C(=O)C[C@@H](O)[C@H](C)[C@@]34C[C@@]1(C)CCC2(C)C [H][C@]12[C@@H]3CC[C@@]4(C)C(=O)C[C@@H](O)[C@H](C)[C@@]34C[C@@]1(C)CCC2(C)C is A diterpenoid with formula C20H32O2. It is isolated from Penicillium cyclopium and exhibits potent conidiation inducing activity. It has the role of Penicillium metabolite .  It is also related to or classified as diterpenoid  . It is also related to or classified as secondary alcohol  . It is also related to or classified as carbotetracyclic compound , cyclic ketone .
The molecule O1C(=C(OC)C(=O)C2=C1C=C(O)C=C2)C3=CC(O)=C(O)C=C3 O1C(=C(OC)C(=O)C2=C1C=C(O)C=C2)C3=CC(O)=C(O)C=C3 is Fisetin 3-methyl ether. It is also related to or classified as ether  . It is also related to or classified as flavonoids .
The molecule CSCCCCCCCC[C@@H](C(=O)O)N(O)O is an N,N-dihydroxy-L-polyhomomethionine in which there are eight methylene groups between the alpha-carbon and sulfur atoms. It is a N,N-dihydroxy-L-polyhomomethionine and a N,N-dihydroxyhexahomomethionine. It is a conjugate acid of a N,N-dihydroxy-L-hexahomomethioninate.
The molecule [C@H]1(O[C@@H]([C@H]([C@@H]1O)O)CO)N2C=NC(=NC2=O)N [C@H]1(O[C@@H]([C@H]([C@@H]1O)O)CO)N2C=NC(=NC2=O)N is an N-glycosyl-1,3,5-triazine that is 4-amino-1,3,5-triazin-2(1H)-one substituted by a beta-D-arabinofuranosyl residue via an N-glycosidic linkage. A synthetic analogue of cytosine arabinoside and 5-azacytidine that incorporates structural features of both compounds, it shows good activity against a variety of transplanted tumors. It has the role of antineoplastic agent . Its functional parent is beta-D-arabinofuranose . It is also related to or classified as N-glycosyl-1,3,5-triazine , nucleoside analogue .
The molecule C=12C(NC=NC1N)(NC=N2)C C=12C(NC=NC1N)(NC=N2)C is A methyladenine in which the methyl substituent is located at position 4. It is also related to or classified as methyladenine .
The molecule CCOC(=O)C(C)(C)C(=O)OCCC1=CC=CC=C1 is a dieter obtained by the formal condensation of the two carboxy groups of dimethylmalonic acid with ethanol and 2-phenylethanol respectively. It has a role as a metabolite. It is a diester and a member of dicarboxylic acids and O-substituted derivatives. It derives from an ethanol and a 2-phenylethanol.
The molecule OCC(=O)[C@@H](O)[C@@H](O)COP(O)(O)=O OCC(=O)[C@@H](O)[C@@H](O)COP(O)(O)=O is L-ribulose 5-phosphate. It has the role of Escherichia coli metabolite . Its functional parent is L-ribulose . It is a conjugate acid of L-ribulose 5-phosphate(2-) . It is also related to or classified as ribulose 5-phosphate .
The molecule O=C1N[C@H](C(=O)N[C@H]1CO)CC=2C3=C(C=CC=C3)NC2C(C=C)(C)C O=C1N[C@H](C(=O)N[C@H]1CO)CC=2C3=C(C=CC=C3)NC2C(C=C)(C)C is Rubrumline J. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .
The molecule [H][C@@]12O[C@]1(C)[C@@H](C)[C@@]1([H])[C@H](CC3=CNC4=CC=CC=C34)NC(=O)[C@@]11[C@H]2\C=C\C[C@H](C)\C=C(C)\[C@@H](O)C(=O)\C=C\C1=O [H][C@@]12O[C@]1(C)[C@@H](C)[C@@]1([H])[C@H](CC3=CNC4=CC=CC=C34)NC(=O)[C@@]11[C@H]2\C=C\C[C@H](C)\C=C(C)\[C@@H](O)C(=O)\C=C\C1=O is A  cytochalasan alkaloid isolated from Chaetomium globosum and Calonectria morganii. It has the role of Chaetomium metabolite . It is also related to or classified as secondary alpha-hydroxy ketone  .  It is also related to or classified as epoxide  . It is also related to or classified as macrocycle  . It is also related to or classified as indoles , cytochalasan alkaloid .
The molecule O=C1C2=C(O)C=3C(=CC(CCC)=CC3)C(=C2C(=O)C=4C1=C(O)C=CC4)O O=C1C2=C(O)C=3C(=CC(CCC)=CC3)C(=C2C(=O)C=4C1=C(O)C=CC4)O is 4,6,11-trihydroxy-9-propyltetracene-5,12-dione. It is also related to or classified as quinone  . It is also related to or classified as tetracenes .
The molecule C=12C(=NC=NC1N)NC(=N2)O C=12C(=NC=NC1N)NC(=N2)O is A nucleobase analogue that is adenine bearing a single hydroxy substituent at position 8. It has the role of bacterial metabolite . It has the role of human metabolite . Its functional parent is adenine . It is also related to or classified as 6-aminopurines  . It is also related to or classified as nucleobase analogue , heteroaryl hydroxy compound .
The molecule Oc1cnc2ccccc2n1 Oc1cnc2ccccc2n1 is A hydroxyquinoxaline that consists of quinoxaline having a single hydroxy substituent located at position 2. It has the role of metabolite . It is also related to or classified as hydroxyquinoxaline  .
The molecule CCCCCCCCCC(CCCCCCCCCCCC(=O)[O-])O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O is a monocarboxylic acid anion that is the conjugate base of 13-(beta-D-glucosyloxy)docosanoic acid, arising from deprotonation of the carboxy group. It derives from a behenate. It is a conjugate base of a 13-(beta-D-glucosyloxy)docosanoic acid.
The molecule C(CCCO)CC(/C=C/C=C\C/C=C\C/C=C\CCCC([O-])=O)O C(CCCO)CC(/C=C/C=C\C/C=C\C/C=C\CCCC([O-])=O)O is 15,20-DHETE(1-). Its functional parent is (5Z,8Z,11Z,13E)-15-HETE(1-) . It is also related to or classified as dihydroxyicosatetraenoate  .
The molecule CN[C@H](CC(C)C)C(=O)N[C@@H]1[C@H](O)c2ccc(Oc3cc4cc(Oc5ccc(cc5Cl)[C@@H](O)[C@@H]5NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@H](CC(N)=O)NC1=O)c1ccc(O)c(c1)-c1c(O)cc(O)cc1[C@H](NC5=O)C(O)=O)c3O)c(Cl)c2 CN[C@H](CC(C)C)C(=O)N[C@@H]1[C@H](O)c2ccc(Oc3cc4cc(Oc5ccc(cc5Cl)[C@@H](O)[C@@H]5NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@H](CC(N)=O)NC1=O)c1ccc(O)c(c1)-c1c(O)cc(O)cc1[C@H](NC5=O)C(O)=O)c3O)c(Cl)c2 is A peptide antibiotic that is vancomycin lacking the disaccharide moiety. It has the role of metabolite . It is a conjugate acid of vancomycin aglycone(1-) . It is also related to or classified as heterodetic cyclic peptide , peptide antibiotic , polyphenol , cyclic ether .
The molecule CC[C@H](C)[C@H](N)C(N)=O CC[C@H](C)[C@H](N)C(N)=O is an amino acid amide that is L-isoleucine in which the carboxy OH group is replaced by NH2. It is also related to or classified as amino acid amide , L-isoleucine derivative .
The molecule C=12C(=NC=NC1N)NC(N2)=O C=12C(=NC=NC1N)NC(N2)=O is an oxopurine that is adenine bearing a single oxo substituent at position 8. It has the role of human metabolite . Its functional parent is adenine . It is also related to or classified as 6-aminopurines  . It is also related to or classified as oxopurine , nucleobase analogue .
The molecule CCCCCCCCCCCCCCCC(=O)CC(=O)CCCCCCCCCCCCCCC is a beta-diketone that is tritriacontane with oxo groups at positions 16 and 18. It derives from a hydride of a tritriacontane.
The molecule C1=C2C3=C(C(=C(C=C3OC2=C(C(=C1Cl)O)Cl)Cl)Cl)Cl is a member of the class of dibenzofurans that is dibenzo[b,d]furan substituted by a hydroxy group at position 3 and chloro groups at positions 2, 4, 7, 8 and 9 respectively. It is a member of dibenzofurans, an organochlorine compound and a member of phenols. It derives from a hydride of a dibenzofuran.
The molecule B1(O[B-]2(OB(O[B-](O1)(O2)O)O)O)O.O.O.O.O.O.O.O.O.[Na+].[Na+] is a hydrate that is the octahydrate form of disodium tetraborate. It is a hydrate and a mineral. It contains a disodium tetraborate.
The molecule CC(=O)N[C@@H](CS)C(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O CC(=O)N[C@@H](CS)C(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O is A pseudodisaccharide, 1D-myo-inosityl-alpha-D-glucopyranoside, in which the hydroxy group at the 2-position of the glucose moiety is replaced by an (N-acetyl-L-cysteinyl)amido group. It has the role of cofactor . It has the role of reducing agent . It has the role of bacterial metabolite . Its functional parent is myo-inositol .  It is also related to or classified as thiol  . It is also related to or classified as 2-deoxy-alpha-D-glucoside  . It is also related to or classified as mycothiols .
The molecule CN(C(=O)N)N=O is a member of the class of N-nitrosoureas that is urea in which one of the nitrogens is substituted by methyl and nitroso groups. It has a role as a carcinogenic agent, a mutagen, a teratogenic agent and an alkylating agent.
The molecule CC(C)/C=C/C1=C(C=C2C(=C1O)C(=O)C(=C(O2)C3=C(C=C(C=C3)O)O)CC=C(C)C)OC is a trihydroxyflavone that is flavone substituted by hydroxy groups at positions 5, 2', and 4', a methoxy group at position 7, a prenyl group at position 3 and a (1E)-3-methylbut-1-enyl group at position 6. Isolated from Artocarpus heterophyllus and Artocarpus integrifolia, it exhibits antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a monomethoxyflavone and a trihydroxyflavone.
The molecule OCC(O)CCl OCC(O)CCl is A chloropropane-1,2-diol that is propane-1,2-diol substituted by a chloro group at position 3. It is also related to or classified as chloropropane-1,2-diol .
The molecule C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)C(=O)NC3=CC=C(C=C3)C(F)(F)F)N=N2)[C@@H](C)CO C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)C(=O)NC3=CC=C(C=C3)C(F)(F)F)N=N2)[C@@H](C)CO is 1-[[(8R,9S)-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-methyl-3-[4-(trifluoromethyl)phenyl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule C[C@H](C1=CC=CC=C1)[NH3+] is an ammonium ion resulting from the protonation of the amino group of (R)-1-phenylethanamine; major microspecies at pH 7.3. It is a conjugate acid of a (1R)-1-phenylethanamine. It is an enantiomer of a (1S)-1-phenylethanaminium.
The molecule S(OC(CCC)C(O)=O)(O)(=O)=O S(OC(CCC)C(O)=O)(O)(=O)=O is 2-(sulfooxy)pentanoic acid. It is also related to or classified as alkyl sulfate , fatty acid derivative .
The molecule CC/C=C\\C/C=C\\C/C=C\\CCCCCC(=O)O is a hexadecatrienoic acid having Z double bonds at positions 7, 10 and 13. It is a hexadecatrienoic acid and an omega-3 fatty acid. It is a conjugate acid of a (7Z,10Z,13Z)-hexadecatrienoate.
The molecule [Li+].[Li+].C1=C(C=C2C3=C1C(=C(C=C3C(=O)N(C2=O)NC(=O)NN)S(=O)(=O)[O-])N)S(=O)(=O)[O-] is an organic dilithium salt having 6-amino-2-[(hydrazinocarbonyl)amino]-1,3-dioxo-2,3-dihydro-1H-benzo[de]isoquinoline-5,8-disulfonate as the counterion. It has a role as a fluorochrome. It contains a lucifer yellow carbohydrazide dye(2-).
The molecule 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-])OC1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)NC(=O)C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C is the dianion resulting from the removal of two protons from the diphosphate group of N-acetyl-D-glucosaminyl-1-diphospho-ditrans,polycis-undecaprenol. It is a conjugate base of a N-acetyl-D-glucosaminyl-1-diphospho-ditrans,polycis-undecaprenol.
The molecule [H]C(=C([H])c1cc([o+]c2cc3N(CC)C(C)(C)C=C(C)c3cc12)C(C)(C)C)C([H])=C1N(CCCCCC(O)=O)c2ccc(cc2C1(C)C)S([O-])(=O)=O [H]C(=C([H])c1cc([o+]c2cc3N(CC)C(C)(C)C=C(C)c3cc12)C(C)(C)C)C([H])=C1N(CCCCCC(O)=O)c2ccc(cc2C1(C)C)S([O-])(=O)=O is DY-650. It has the role of fluorochrome . It is also related to or classified as oxonium betaine .
The molecule CC[C@@H](CO)NCCN[C@@H](CC)CO CC[C@@H](CO)NCCN[C@@H](CC)CO is an ethylenediamine derivative that is ethane-1,2-diamine in which one hydrogen attached to each of the nitrogens is sutstituted by a 1-hydroxybutan-2-yl group (S,S-configuration). It is a bacteriostatic antimycobacterial drug, effective against Mycobacterium tuberculosis and some other mycobacteria. It is used (as the dihydrochloride salt) in combination with other antituberculous drugs in the treatment of pulmonary and extrapulmonary tuberculosis; resistant strains of M. tuberculosis are readily produced if ethambutol is used alone. It has the role of antitubercular agent . It has the role of xenobiotic . It has the role of environmental contaminant . It is also related to or classified as ethanolamines , ethylenediamine derivative .
The molecule CCC(C)C(=O)C1=C(C(=C(C(C1=O)(CC=C(C)C)CC=C(C)C)O)CC=C(C)C)[O-] is a beta-bitter acid(1-) that is the conjugate base of adlupulone, obtained by deprotonation of one of the enolic hydroxy groups. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of an adlupulone.
The molecule C(C(=O)[C@@H]([C@H]([C@@H](C(=O)[O-])O)O)O)O is a ketogluconate that is the conjugate base of 5-dehydro-L-gluconic acid, obtained by deprotonation of the carboxy group. Major microspecies at pH 7.3 It is a ketogluconate and a monocarboxylic acid anion. It is a conjugate base of a 5-dehydro-L-gluconic acid.
The molecule C(CC(C(=O)O)N)C#N is an alpha-amino acid that is 2-aminobutanoic acid substituted at position 4 by a cyano group. It is a non-proteinogenic alpha-amino acid and an aliphatic nitrile. It derives from a butyric acid.
The molecule C[C@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)C(=O)OCC(C)C)N=N2)[C@@H](C)CO C[C@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)C(=O)OCC(C)C)N=N2)[C@@H](C)CO is N-[[(8S,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]-N-methylcarbamic acid 2-methylpropyl ester. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule C(CC(CBr)(C#N)Br)C#N is an organobromine compound that consists of pentanedinitrile bearing bromo and bromomethyl substituents at position 2. It has a role as an allergen and a sensitiser. It is an organobromine compound and an aliphatic nitrile.
The molecule CC(=CCCC(C)(C=C)OC(=O)C)C is a monoterpenoid that is the acetate ester of linalool. It forms a principal component of the essential oils from bergamot and lavender. It is an acetate ester and a monoterpenoid. It derives from a linalool.
The molecule C1=C(C=C(C(=C1O)O)O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O is a myricetin O-glucoside that is myricetin with a beta-D-glucosyl residue attached at position 3. It has a role as a plant metabolite. It is a myricetin O-glucoside, a beta-D-glucoside, a monosaccharide derivative and a pentahydroxyflavone. It derives from a beta-D-glucose. It is a conjugate acid of a myricetin 3-O-beta-D-glucopyranoside(1-).
The molecule C(CCC(/C=C/C=C\C/C=C\C/C=C\CCCC(=O)[O-])OO)CC C(CCC(/C=C/C=C\C/C=C\C/C=C\CCCC(=O)[O-])OO)CC is A HPETE anion that is the conjugate base of 15-HPETE arising from deprotonation of the carboxylic acid group; major species at pH 7.3. It has the role of human xenobiotic metabolite . It is also related to or classified as HPETE anion .
The molecule C[C@H]1[C@H](OC(=O)N1C(=O)NCC2=CN=CC3=CC=CC=C32)C4=CC(=CC=C4)C(F)(F)F is a member of the class of oxazolidinones that is oxazolidin-2-one substituted at positions 3, 4 and 5 by 3-(isoquinolin-4-ylmethyl)carbamoyl, methyl and 3-(trifluoromethyl)phenyl groups respectively. An inhibitor of teichoic acid biosynthesis. It has a role as a teichoic acid biosynthesis inhibitor. It is a member of (trifluoromethyl)benzenes, a carbamate ester, a dicarboximide, a member of isoquinolines, an oxazolidinone and a N-acylurea. It derives from an oxazolidin-2-one.
The molecule C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)CC3=CC=CC=N3 C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)CC3=CC=CC=N3 is 2-methoxy-N-[(4R,7R,8S)-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]acetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule CCCCCCCC(=O)OCCC(C)C is a fatty acid ester obtained by the formal condensation of isoamylol with caprylic acid. It has a role as a metabolite. It derives from an isoamylol and an octanoic acid.
The molecule C[C@@]12[C@@H]([C@@H](C[C@@H](O1)N3C4=C(C=C(C=C4)O)C5=C6C(=C7C8=C(N2C7=C53)C=CC(=C8O)O)C(=O)NC6=O)NC)OC is a indolocarbazole alkaloid that is staurosporine substituted by hydroxy groups at positions 3, 8 and 9 and an oxo group at position 7. Isolated from Cystodytes solitus, it exhibits cytotoxic activity. It has a role as a metabolite and an antineoplastic agent. It is an indolocarbazole, an indolocarbazole alkaloid, an organic heterooctacyclic compound and a polyphenol. It derives from a staurosporine.
The molecule C[C@]12C[C@@]3([C@@H]4C[C@]1([C@@]4([C@H](O2)O3)COC(=O)C5=CC=CC=C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)OS(=O)(=O)O is a monoterpene glycoside with formula C23H28O14S, originally isolated from the roots of Paeonia lactiflora. It has a role as a plant metabolite. It is a beta-D-glucoside, a benzoate ester, a bridged compound, a cyclic acetal and a monoterpene glycoside. It derives from a paeoniflorin.