anonymous041/ChEBI-Augmented huggingface dataset:
The molecule C[C@]12CC[C@@H](C[C@@H]1C[C@H]([C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O)C)O)O is a 17-oxo steroid that is 5alpha-androstan-17-one substituted by a beta-hydroxy group at positions 3 and an alpha-hydroxy group at position 7. It is a 17-oxo steroid, a 3beta-hydroxy steroid and a 7alpha-hydroxy steroid.
The molecule CC(=O)C=NC1=C(NC(=O)NC1=O)NCCO is a nucleobase analogue that is uracil substituted with a (2-hydroxyethyl)amino group at position 6 and an (E)-(2-oxopropylidene)amino group at position 5; one of 20 modifications to the potent microbial riboflavin-based metabolite antigen 5-(2-oxopropylideneamino)-6-D-ribityl aminouracil (5-OP-RU), an activator of mucosal-associated invariant T (MAIT) cells when presented by the MR1 protein (reported in MED:32123373). It has a role as an epitope. It is a pyrimidone and a nucleobase analogue. It derives from a uracil.
The molecule O1[C@@H]2[C@]3([C@]([C@]4([C@](C2)([C@H](CC4)C(=O)CO)C1O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C([O-])=O)[H])(CCC=6[C@@]3(CCC(=O)C6)C)[H])[H] O1[C@@H]2[C@]3([C@]([C@]4([C@](C2)([C@H](CC4)C(=O)CO)C1O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C([O-])=O)[H])(CCC=6[C@@]3(CCC(=O)C6)C)[H])[H] is major microspecies at pH 7.3. It is also related to or classified as steroid acid anion .
The molecule CC1=C(C(CCC1)(C)C)/C=C/C(=C\\C=C\\C(=C\\CO)\\C)/C is a retinol in which the double bond at position 9 has cis configuration, whilst the remaining acyclic double bonds have trans configuration.
The molecule O=C(O)C1=C(O)C=CC=C1CCCCCCCC[C@H](CC)C O=C(O)C1=C(O)C=CC=C1CCCCCCCC[C@H](CC)C is Salaceyin B. Its functional parent is salicylic acid . It is also related to or classified as hydroxybenzoic acid .
The molecule CSC1=NC=NC2=C1N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O is a thiopurine that is inosine in which the aromatic hydroxy group is replaced by a methylsulfanediyl group. It is a purine ribonucleoside and a thiopurine.
The molecule O[C@@H]1[C@@H](COC(=O)CC([O-])=O)O[C@@H](Oc2cc([O-])cc3[o+]c(-c4ccc(O)cc4)c(O[C@@H]4O[C@H](COC(=O)\C=C\c5ccc(O)c(O)c5)[C@@H](O)[C@H](O)[C@H]4O)cc23)[C@H](O)[C@H]1O O[C@@H]1[C@@H](COC(=O)CC([O-])=O)O[C@@H](Oc2cc([O-])cc3[o+]c(-c4ccc(O)cc4)c(O[C@@H]4O[C@H](COC(=O)\C=C\c5ccc(O)c(O)c5)[C@@H](O)[C@H](O)[C@H]4O)cc23)[C@H](O)[C@H]1O is conjugate base of 4'''-demalonylsalvianin. It is also related to or classified as monocarboxylic acid anion  .
The molecule C1=CC=C(C=C1)C(=O)CCC(=O)O is a 4-oxo monocarboxylic acid that is butyric acid bearing oxo and phenyl substituents at position 4. It has a role as a hapten. It derives from a butyric acid.
The molecule S1S[C@]23N([C@@H]4[C@@H](O)[C@@H](O)CC([C@@H]4C2)=O)C([C@]15N([C@@H]6[C@@H](O)[C@@H](O)CC([C@@H]6C5)=O)C3=O)=O S1S[C@]23N([C@@H]4[C@@H](O)[C@@H](O)CC([C@@H]4C2)=O)C([C@]15N([C@@H]6[C@@H](O)[C@@H](O)CC([C@@H]6C5)=O)C3=O)=O is Phomazine C.  It is also related to or classified as organic disulfide  .  It is also related to or classified as 2,5-diketopiperazines  . It is also related to or classified as indoles , organic heteropentacyclic compound .
The molecule C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=C3C=CC(=C4)O is a 17-oxo steroid that is estra-1,3,5(10)-triene substituted by an hydroxy group at position 3 and an oxo group at position 17. It has a role as an estrogen, a bone density conservation agent, an antineoplastic agent, a human metabolite and a mouse metabolite. It is a 3-hydroxy steroid and a 17-oxo steroid. It derives from a hydride of an estrane.
The molecule CCCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@@H]([C@@H](CN(C2=O)C)OC)C)CCC(F)(F)F)C CCCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@@H]([C@@H](CN(C2=O)C)OC)C)CCC(F)(F)F)C is N-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(3,3,3-trifluoropropyl)-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 O[C@H]1[C@@H](O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@@H]1OP(O)(O)=O O[C@H]1[C@@H](O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@@H]1OP(O)(O)=O is A myo-inositol tetrakisphosphate having the four phosphate groups at the 1-, 4-, 5- and 6-positions. It has the role of mouse metabolite . Its functional parent is myo-inositol . It is a conjugate acid of 1D-myo-inositol 1,4,5,6-tetrakisphosphate(8-) . It is also related to or classified as myo-inositol tetrakisphosphate .
The molecule 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](O[C@H]([C@@H]([C@H]3O)O)O)CO)CO)O)CO)O)O is an amino trisaccharide consisting of 2-acetamido-2-deoxy-beta-D-glucopyranose, beta-D-mannopyranose and beta-D-glucopyranose residues joined in sequence by (1->3) and (1->4) glycosidic bonds. It is an amino trisaccharide and a member of acetamides.
The molecule [H][C@@]1(CC[C@@]2(C)[C@]3([H])CC[C@@]4([H])C(C)(C)[C@@H](O)CC[C@]4(C)C3=CC[C@]12C)[C@H](C)CCC=C(C)C [H][C@@]1(CC[C@@]2(C)[C@]3([H])CC[C@@]4([H])C(C)(C)[C@@H](O)CC[C@]4(C)C3=CC[C@]12C)[C@H](C)CCC=C(C)C is A tetracyclic triterpenoid comprised of a lanostane skeleton which is 3beta-hydroxylated and has double bonds at the 9(11)- and 24-positions. It has the role of metabolite . It is also related to or classified as 3beta-hydroxy-4,4-dimethylsteroid  .  It is also related to or classified as 3beta-sterol  . It is also related to or classified as tetracyclic triterpenoid .
The molecule CCOP(=O)(NC(C)C)Oc1ccc(SC)c(C)c1 CCOP(=O)(NC(C)C)Oc1ccc(SC)c(C)c1 is fenamiphos. It has the role of acaricide . It has the role of agrochemical . It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor . Its functional parent is 4-(methylsulfanyl)-m-cresol . It is also related to or classified as organophosphate insecticide , phosphoramidate ester , organophosphate nematicide .
The molecule FC1=CC(Cl)=C(OCC#C)C=C1N1C(=O)C2=C(CCCC2)C1=O FC1=CC(Cl)=C(OCC#C)C=C1N1C(=O)C2=C(CCCC2)C1=O is A member of the class of phthalimides that is phthalimide in which the nitrogen has been substituted by a 4-chloro-2-fluoro-5-(prop-2-yn-1-yloxy)phenyl group. It is used as a herbicide. It has the role of herbicide . It has the role of EC 1.3.3.4 (protoporphyrinogen oxidase) inhibitor .   It is also related to or classified as terminal acetylenic compound  . It is also related to or classified as phthalimides  .  It is also related to or classified as monofluorobenzenes  . It is also related to or classified as aromatic ether , maleimides , monochlorobenzenes .
The molecule C[C@H](CC[NH3+])[C@H](C(=O)[O-])[NH3+] is an amino-acid cation obtained by deprotonation of the carboxy group and protonation of the two amino groups of (3R)-3-methyl-D-ornithine; major species at pH 7.3. It is a conjugate acid of a (3R)-3-methyl-D-ornithine.
The molecule CCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCC(=O)NCCCCCCC1=CC=CC=C1 CCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCC(=O)NCCCCCCC1=CC=CC=C1 is A synthetic alpha-galactosylsphingamide in which the galactose ring carries a (2S,3S,4R)-3,4-dihydroxy-2-(dodecanoylamino)-8-oxo-8-[(6-phenylhexyl)amino]octyl moiety at O-1. It has the role of epitope . It is also related to or classified as alpha-galactosylsphingamide .
The molecule S(C(=O)CCCCC[C@@H]1[C@@H](C(CC1)=O)C/C=C\CC)CCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]2O[C@@H](N3C4=C(C(=NC=N4)N)N=C3)[C@@H]([C@@H]2OP([O-])([O-])=O)O)(=O)[O-])(=O)[O-])(C)C)O)=O S(C(=O)CCCCC[C@@H]1[C@@H](C(CC1)=O)C/C=C\CC)CCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]2O[C@@H](N3C4=C(C(=NC=N4)N)N=C3)[C@@H]([C@@H]2OP([O-])([O-])=O)O)(=O)[O-])(=O)[O-])(C)C)O)=O is A fatty acyl-CoA(4-) arising from deprotonation of phosphate and diphosphate functions of (9S,13S)-1a,1b-dinor-10,11-dihydro-12-oxo-15-phytoenoyl-CoA; major species at pH 7.3.  It is also related to or classified as fatty acyl-CoA(4-)  . It is also related to or classified as Jasmonate derivatives .
The molecule N[C@@H](Cc1ccccc1)C(O)=O N[C@@H](Cc1ccccc1)C(O)=O is the L-enantiomer of phenylalanine. It has the role of micronutrient . It has the role of nutraceutical . It has the role of EC 3.1.3.1 (alkaline phosphatase) inhibitor . It has the role of mouse metabolite . It has the role of Saccharomyces cerevisiae metabolite . It has the role of plant metabolite . It has the role of human xenobiotic metabolite . It has the role of Escherichia coli metabolite . It has the role of algal metabolite . It is a conjugate acid of L-phenylalaninate . It is also related to or classified as phenylalanine  .  It is also related to or classified as L-alpha-amino acid  . It is also related to or classified as erythrose 4-phosphate/phosphoenolpyruvate family amino acid , proteinogenic amino acid .
The molecule [H][C@@]12CCC(=O)[C@H](C)[C@@]1(C)CC[C@@]1([H])[C@@]2(C)CC[C@@]2(C)C[C@](C)(CCC=C(C)C)CC[C@]12C [H][C@@]12CCC(=O)[C@H](C)[C@@]1(C)CC[C@@]1([H])[C@@]2(C)CC[C@@]2(C)C[C@](C)(CCC=C(C)C)CC[C@]12C is A tetracyclic triterpenoid that is perhydrochrysene which is substituted by methyl groups at positions 1, 4bbeta, 6aalpha, 8beta, 10abeta and 12a positions, by a 4-methylpent-3-enyl group at the 8alpha position, and with an oxo group at position 2. It is also related to or classified as tetracyclic triterpenoid , cyclic terpene ketone .
The molecule P(CNC(=O)C)(O)(=O)O P(CNC(=O)C)(O)(=O)O is A member of the class of acetamides obtained by formal condensation of acetic acid with the amino group of (aminomethyl)phosphonic acid. Its functional parent is (aminomethyl)phosphonic acid . It is a conjugate acid of (acetamidomethyl)phosphonate(1-) . It is also related to or classified as acetamides , phosphonic acids .
The molecule CCOC(=O)N(C)C(=O)CSP(=S)(OCC)OCC CCOC(=O)N(C)C(=O)CSP(=S)(OCC)OCC is an organic thiophosphate that is O,O-diethyl hydrogen phosphorodithioate in which the hydrogen attached to a sulfur is replaced by a 2-[(ethoxycarbonyl)(methyl)amino]-2-oxoethyl group. It has the role of acaricide . It has the role of agrochemical . It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor . It is also related to or classified as carbamate ester , organothiophosphate insecticide , organic thiophosphate .
The molecule O([C@@H]1[C@@H](O)[C@H](O)[C@H](O[C@H]1OC=2C=C3C(O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)CO)=CC(O)=CC3=[O+]C2C5=CC(OC)=C(O)C=C5)COC(=O)C=CC6=CC(O)=C(O)C=C6)[C@@H]7O[C@@H]([C@@H](O)[C@H](O)[C@H]7O)COC(=O)C8=CC=C(O)C=C8 O([C@@H]1[C@@H](O)[C@H](O)[C@H](O[C@H]1OC=2C=C3C(O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)CO)=CC(O)=CC3=[O+]C2C5=CC(OC)=C(O)C=C5)COC(=O)C=CC6=CC(O)=C(O)C=C6)[C@@H]7O[C@@H]([C@@H](O)[C@H](O)[C@H]7O)COC(=O)C8=CC=C(O)C=C8 is Peonidin 3-caffeoyl-p-hydroxybenzoyl sophoroside-5-glucoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoid  .
The molecule C1=CC=C2C(=C1)C(=O)C=C(N2)C(=O)O is a quinolinemonocarboxylic acid that is quinoline-2-carboxylic acid substituted by a hydroxy group at C-4. It has a role as a G-protein-coupled receptor agonist, a NMDA receptor antagonist, a nicotinic antagonist, a neuroprotective agent, a human metabolite and a Saccharomyces cerevisiae metabolite. It is a monohydroxyquinoline and a quinolinemonocarboxylic acid. It is a conjugate acid of a kynurenate.
The molecule CCC(C)(C)O is a tertiary alcohol that is propan-1-ol in which both of the hydrogens at position 1 have been replaced by methyl groups. It has a role as a protic solvent. It is a tertiary alcohol and an aliphatic alcohol.
The molecule C(CCCCC[C@H]1[C@H](C(CC1)=O)C/C=C\CC)([O-])=O C(CCCCC[C@H]1[C@H](C(CC1)=O)C/C=C\CC)([O-])=O is an oxo monocarboxylic acid anion that is the conjugate base of (9R,13R)-1a,1b-dinor-10,11-dihydro-12-oxo-15-phytoenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as Jasmonate derivatives , oxo monocarboxylic acid anion .
The molecule Nc1ccc(cc1)[As](O)(O)=O Nc1ccc(cc1)[As](O)(O)=O is arsanilic acid. It is a conjugate acid of arsanilate(1-) . It is also related to or classified as organoarsonic acid .
The molecule [H]P([O-])(O[H])=O [H]P([O-])(O[H])=O is A monovalent inorganic anion obtained by deprotonation of one of the two OH groups in phosphonic acid. It is a conjugate acid of phosphonate(2-) . It is also related to or classified as phosphorus oxoanion , monovalent inorganic anion .
The molecule CC(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)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC12OC1C=CC=C2 CC(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)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC12OC1C=CC=C2 is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-(1,2-epoxy-1,2-dihydrophenyl)acetic acid. It is a conjugate acid of 2-(1,2-epoxy-1,2-dihydrophenyl)acetyl-CoA(4-) . It is also related to or classified as acyl-CoA  .
The molecule CCCC[NH+]1CCCC[C@H]1C(=O)Nc1c(C)cccc1C CCCC[NH+]1CCCC[C@H]1C(=O)Nc1c(C)cccc1C is the (S)-(-)-enantiomer of bupivacaine(1+). It is a conjugate acid of levobupivacaine . It is also related to or classified as 1-butyl-2-[(2,6-dimethylphenyl)carbamoyl]piperidinium  .
The molecule C1CC(N=C1)C(=O)[O-] is a 1-pyrrolinecarboxylate resulting from the removal of the proton from the carboxy group of 1-pyrroline-5-carboxylic acid. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 1-pyrroline-5-carboxylic acid.
The molecule C=1(N(C(N(N1)C([N-]S(C2=CC=CC=C2OC(F)(F)F)(=O)=O)=O)=O)C)OC C=1(N(C(N(N1)C([N-]S(C2=CC=CC=C2OC(F)(F)F)(=O)=O)=O)=O)C)OC is an organic nitrogen anion resulting from the deprotonation of the sulfonamide nitrogen of flucarbazone. It is also related to or classified as organic nitrogen anion .
The molecule O([C@@H]1[C@@H](O)[C@H](O)[C@H](O[C@H]1OC=2C=C3C(O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)CO)=CC(O)=CC3=[O+]C2C5=CC(OC)=C(O)C=C5)COC(=O)C=CC6=CC(O)=C(O)C=C6)[C@@H]7O[C@@H]([C@@H](O)[C@H](O)[C@H]7O)COC(=O)C=CC8=CC(O)=C(O)C=C8 O([C@@H]1[C@@H](O)[C@H](O)[C@H](O[C@H]1OC=2C=C3C(O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)CO)=CC(O)=CC3=[O+]C2C5=CC(OC)=C(O)C=C5)COC(=O)C=CC6=CC(O)=C(O)C=C6)[C@@H]7O[C@@H]([C@@H](O)[C@H](O)[C@H]7O)COC(=O)C=CC8=CC(O)=C(O)C=C8 is Peonidin 3-dicaffeoyl sophoroside-5-glucoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoid  .
The molecule CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@@H]1O CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@@H]1O is A linear amino trisaccharide comprising N-acetyl-beta-D-glucosamine, beta-D-galactose and N-acetyl-beta-D-glucosamine residues linked sequentially (1->3) and (1->4). It has the role of epitope . It is also related to or classified as glucosamine oligosaccharide , amino trisaccharide .
The molecule CC(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)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC12OC1C=CC=C2 CC(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)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC12OC1C=CC=C2 is an acyl-CoA(4-) oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of 2-(1,2-epoxy-1,2-dihydrophenyl)acetyl-CoA; major species at pH 7.3. It is also related to or classified as acyl-CoA(4-)  .
The molecule Cc1ncc(C[n+]2csc(CCO)c2C)c([NH3+])n1 Cc1ncc(C[n+]2csc(CCO)c2C)c([NH3+])n1 is A primary ammonium ion that is the conjugate acid of thiamine(1+) resulting from the protonation of the primary amino group. It is a conjugate acid of thiamine(1+) .  It is also related to or classified as primary ammonium ion  . It is also related to or classified as vitamin B1 .
The molecule C(/C(=C/[P+](=O)[O-])/C(=O)[O-])C(=O)[O-] is a dicarboxylic acid anion obtained by deprotonation of the carboxy and phosphino groups of 2-(phosphinomethylidene)butanedioic acid; major species at pH 7.3. It is a conjugate base of a 2-(phosphinomethylidene)succinic acid.
The molecule S([O-])(=O)(=O)C=1C=C([N+]([O-])=O)C=CC1 S([O-])(=O)(=O)C=1C=C([N+]([O-])=O)C=CC1 is 3-Nitrobenzene sulphonate. It is also related to or classified as organosulfur compound , sulfonic acid derivative .
The molecule CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[NH3+])O is a D-glucosylsphingosine(1+) obtained by protonation of the amino group of any beta-D-glucosylsphingosine; major species at pH 7.3. It is a conjugate acid of a beta-D-glucosylsphingosine.
The molecule C=1(N(C(N(N1)C(NS(C2=CC=CC=C2OC(F)(F)F)(=O)=O)=O)=O)C)OC C=1(N(C(N(N1)C(NS(C2=CC=CC=C2OC(F)(F)F)(=O)=O)=O)=O)C)OC is an N-sulfonylurea that is 3-methoxy-4-methyl-5-oxo-4,5-dihydro-1,2,4-triazole-1-carboxamide in which the carboxamide nitrogen has undergone formal condensation with the sulfonic acid group of 2-(trifluoromethoxy)benzenesulfonic acid. An acetolactate synthase inhibitor, it is used (generally as the corresponding sodium salt, flucarbazone-sodium) to control grass weeds in cereal crops. It has the role of EC 2.2.1.6 (acetolactate synthase) inhibitor . It has the role of herbicide . It has the role of agrochemical . It is a conjugate acid of flucarbazone(1-) .   It is also related to or classified as organofluorine compound  . It is also related to or classified as N-sulfonylurea  . It is also related to or classified as aromatic ether , triazoles .
The molecule C(C(=O)C(=O)O)(C(=O)O)O is an oxo dicarboxylic acid, a C4-dicarboxylic acid and a secondary alpha-hydroxy ketone. It derives from a succinic acid. It is a conjugate acid of a 2-hydroxy-3-oxosuccinate(2-).
The molecule O(C1C(O)C(O)C(OC1OC=2C=C3C(OC4OC(C(O)C(O)C4O)CO)=CC(O)=CC3=[O+]C2C5=CC(OC)=C(O)C=C5)COC(=O)/C=C/C6=CC(O)=C(O)C=C6)C7OC(C(O)C(O)C7O)CO O(C1C(O)C(O)C(OC1OC=2C=C3C(OC4OC(C(O)C(O)C4O)CO)=CC(O)=CC3=[O+]C2C5=CC(OC)=C(O)C=C5)COC(=O)/C=C/C6=CC(O)=C(O)C=C6)C7OC(C(O)C(O)C7O)CO is Peonidin 3-caffeoyl sophoroside-5-glucoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoid  .
The molecule COc1cc(CCc2cc(NC(=O)c3ccc(cc3)N3C[C@H](C)N[C@H](C)C3)n[nH]2)cc(OC)c1 COc1cc(CCc2cc(NC(=O)c3ccc(cc3)N3C[C@H](C)N[C@H](C)C3)n[nH]2)cc(OC)c1 is A member of the class of  benzamides  that is a carboxamide resulting from the formal condensation of the carboxy group of 4-(cis-3,5-dimethylpiperazin-1-yl)benzoic acid with the amino substituent of 5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-amine. It is an inhibitor of the fibroblast growth factor receptor (FGFR). It has the role of fibroblast growth factor receptor antagonist . It is also related to or classified as benzamides , pyrazoles , N-arylpiperazine .
The molecule C(CCNCCCN)CN is a triamine that is the 1,5,10-triaza derivative of decane. It has a role as a fundamental metabolite. It is a triamine and a polyazaalkane. It is a conjugate base of a spermidine(3+).
The molecule C(OCC)(=O)C1=CC=C(C=C1)NC(CN2CCCCC2)=O C(OCC)(=O)C1=CC=C(C=C1)NC(CN2CCCCC2)=O is ethyl piperidinoacetylaminobenzoate. Its functional parent is acetamide . It is also related to or classified as piperidines , benzoate ester .
The molecule O1[C@H]([C@H](O)[C@@H](O)[C@@H](O)[C@@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(O)=C(O)C=C4)C.O O1[C@H]([C@H](O)[C@@H](O)[C@@H](O)[C@@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(O)=C(O)C=C4)C.O is Quercitrin Hydrate. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .
The molecule C(CNC(NCCCC)=S)CC C(CNC(NCCCC)=S)CC is thiourea in which each nitrogen carries a butyl substituent. It has the role of allergen . It is also related to or classified as thioureas .
The molecule CO[C@@H]1[C@@H](C[C@H]2O[C@]1(C)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13)N(C)C(=O)c1ccccc1 CO[C@@H]1[C@@H](C[C@H]2O[C@]1(C)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13)N(C)C(=O)c1ccccc1 is an organic heterooctacyclic compound that is the N-benzoyl derivative of staurosporine. It has the role of antineoplastic agent . It has the role of EC 2.7.11.13 (protein kinase C) inhibitor . Its functional parent is staurosporine . It is also related to or classified as benzamides , organic heterooctacyclic compound , indolocarbazole , gamma-lactam .
The molecule OC(=O)[C@@H]1CCCC(=N1)C(O)=O OC(=O)[C@@H]1CCCC(=N1)C(O)=O is the (2S)-stereoisomer of 2,3,4,5-tetrahydrodipicolinic acid. It is a conjugate acid of (S)-2,3,4,5-tetrahydrodipicolinate(2-) . It is also related to or classified as 2,3,4,5-tetrahydrodipicolinic acid  .
The molecule CC1(CC(C(=O)O1)CCOS(=O)(=O)C2=CC=C(C=C2)OC)C is a butan-4-olide having a 2-[(4-methoxyphenylsulfonyl)oxy]ethyl group at the 3-position and two methyl substituents at the 5-position. It is a butan-4-olide and an arenesulfonate ester.
The molecule N[C@@H](Cc1ccc(O)c(Cl)c1)C(O)=O N[C@@H](Cc1ccc(O)c(Cl)c1)C(O)=O is A chloroamino acid comprising a tyrosine core with a chloro- substituent ortho to the phenolic hydroxy group. It has the role of biomarker . It has the role of human metabolite . It is also related to or classified as chloroamino acid , L-tyrosine derivative , monochlorobenzenes , non-proteinogenic L-alpha-amino acid .
The molecule C1(=C(C(C(=C(C1=O)OC)[O-])=O)C)C/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C)\C)\C)\C)\C C1(=C(C(C(=C(C1=O)OC)[O-])=O)C)C/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C)\C)\C)\C)\C is major microspecies at pH 7.3. It is also related to or classified as 3-demethylubiquinone(1-) , organic molecular entity .
The molecule CCCCC\C=C/C\C=C/CCCCCCCC(=O)OCC CCCCC\C=C/C\C=C/CCCCCCCC(=O)OCC is A long-chain fatty acid ethyl ester resulting from the formal condensation of the carboxy group of linoleic acid with the hydroxy group of ethanol. It has the role of anti-inflammatory agent . It has the role of plant metabolite . Its functional parent is linoleic acid . It is also related to or classified as long-chain fatty acid ethyl ester  .
The molecule C(\CC)=C\C/C=C\C\C=C/C=C/[C@@H](C/C=C\CCCC(=O)O)OO C(\CC)=C\C/C=C\C\C=C/C=C/[C@@H](C/C=C\CCCC(=O)O)OO is (5Z,9E,11Z,14Z,17Z)-8-hydroperoxyicosapentaenoic acid in which the 8-hydroperoxy group has R-configuration. It is a conjugate acid of (5Z,8R,9E,11Z,14Z,17Z)-8-hydroperoxyicosapentaenoate . It is also related to or classified as (5Z,9E,11Z,14Z,17Z)-8-hydroperoxyicosapentaenoic acid  .
The molecule C(=O)(N(C1=NC=NC(=C1)NC2=CC=C(C=C2)N3CCN(CC3)CC)C)NC4=C(C(=CC(=C4Cl)OC)OC)Cl C(=O)(N(C1=NC=NC(=C1)NC2=CC=C(C=C2)N3CCN(CC3)CC)C)NC4=C(C(=CC(=C4Cl)OC)OC)Cl is A member of the class of phenylureas that is urea in which a hydrogen attached to one of the nitrogens is replaced by a 2,6-dichloro-3,5-dimethoxyphenyl group, while the hydrogens attached to the other nitrogen are replaced by a methyl group and a 6-{[4-(4-ethylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl group. It is a potent and selective fibroblast growth factor receptor inhibitor. It has the role of antineoplastic agent . It has the role of fibroblast growth factor receptor antagonist .  It is also related to or classified as dichlorobenzene  . It is also related to or classified as phenylureas , aminopyrimidine , N-alkylpiperazine , N-arylpiperazine .
The molecule C[C@@H]1C[C@@H]([C@H]([C@H](O1)OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)O)[NH3+] is a nucleotide-sugar oxoanion that is the conjugate base of dTDP-3-amino-3,4,6-trideoxy-alpha-D-glucose, arising from deprotonation of the diphosphate group and protonation of the amino group.
The molecule COC(=O)C=C(C)O COC(=O)C=C(C)O is methyl 3-hydroxybut-2-enoate. Its functional parent is 2-butenoic acid . It is also related to or classified as fatty acid methyl ester  .
The molecule CC(CN(CC(C)O)N=O)O CC(CN(CC(C)O)N=O)O is A nitrosamine that is dipropylamine in which the hydrogen attached to the nitrogen has been replaced by a nitroso group. It is a genotoxic carcinogen, targeting the lung, liver, thyroid, and kidney. It has the role of carcinogenic agent . It is also related to or classified as diol  . It is also related to or classified as secondary alcohol  . It is also related to or classified as nitrosamine  .