anonymous041/ChEBI-Augmented huggingface dataset:
The molecule COC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC=C(C=C3)NC(=O)C4=CC=CC=C4)OCCCN5CCOCC5 is a member of the class of quinazolines that is quinazoline which is substituted at positions 4, 6 and 7 by a (4-benzamidophenyl)nitrilo group, methoxy group and a 3-(morpholin-4-yl)propoxy group, respectively. It is an ATP-competitive inhibitor of Aurora A and Aurora B kinases with IC50 of 110 nM and 130 nM, respectively. It has a role as an Aurora kinase inhibitor, an antineoplastic agent and an apoptosis inducer. It is a member of benzamides, a member of quinazolines, an aromatic ether, a member of morpholines, a polyether, a secondary amino compound and a tertiary amino compound.
The molecule OC(=O)CCP(CCC(O)=O)CCC(O)=O OC(=O)CCP(CCC(O)=O)CCC(O)=O is A tertiary phosphine in which phosphane is substituted with three 2-carboxyethyl groups. It is a commonly used reducing agent. It has the role of reducing agent . It is also related to or classified as tricarboxylic acid , phosphine derivative .
The molecule CC(=O)N[C@@H](CO)[C@H]([C@H]([C@@H](CO)O)O)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)COS(=O)(=O)O)O)O)O is an aminodisaccharide that is 2-acetamido-2-deoxy-D-galactitol in which the hydroxy group at position 3 has been converted into the 6-O-sulfo-beta-D-galactopyranose derivative. It is an O-acyl carbohydrate, an amino disaccharide, a member of acetamides and an oligosaccharide sulfate.
The molecule C(CCCCCCCCCCCCCCCCCCC)(=O)N[C@H]([C@@H](CCCCCCCCCCC(CC)C)O)CO C(CCCCCCCCCCCCCCCCCCC)(=O)N[C@H]([C@@H](CCCCCCCCCCC(CC)C)O)CO is A ceramide obtained by formal condensation of the carboxy group of icosanoic acid with the amino group of 14-methylhexadecasphinganine. It is a metabolite of the nematode Caenorhabditis elegans. It has the role of Caenorhabditis elegans metabolite . Its functional parent is icosanoic acid . It is also related to or classified as dihydroceramide  .
The molecule NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(O)O)[C@@H](OC(=O)[C@@H](N)CCC(N)=O)[C@H]3O NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(O)O)[C@@H](OC(=O)[C@@H](N)CCC(N)=O)[C@H]3O is an L-glutaminyl derivative that is the ester obtained by formal condensation of the carboxy group of L-glutamine with the 3'-hydroxy group of AMP. It has the role of Mycoplasma genitalium metabolite . Its functional parent is adenosine 5'-monophosphate .    It is also related to or classified as alpha-amino acid ester  . It is also related to or classified as L-glutamine derivative , purine ribonucleoside 5'-monophosphate , adenosine 5'-phosphate .
The molecule Nc1nc(=O)[nH]c2n(cnc12)[C@H]1C[C@H](O)[C@@H](COP([O-])([O-])=O)O1 Nc1nc(=O)[nH]c2n(cnc12)[C@H]1C[C@H](O)[C@@H](COP([O-])([O-])=O)O1 is an organophosphate oxoanion that is the dianion of 2'-deoxy-2-hydroxyadenosine 5'-monophosphate arising from deprotonation of both OH groups of the phosphate. It is also related to or classified as organophosphate oxoanion .
The molecule C[C@H](CCC[C@H](C)C(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C is a cholestanoid that is (25S)-cholest-5-en-26-oic acid bearing a 3beta-hydroxy substituent. It is a steroid acid, a cholestanoid, a 3beta-sterol, a monocarboxylic acid and a 3beta-hydroxy-Delta(5)-steroid. It is a conjugate acid of a (25S)-cholestenoate.
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 4'''-demalonylsalvianin. Its functional parent is pelargonidin . It is a conjugate acid of 4'''-demalonylsalvianin(1-) . It is also related to or classified as anthocyanin cation  .
The molecule C1CC(=O)OC1CC2=CC(=CC=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O is a butan-4-olide that is 5-(3'-hydroxyphenyl)-gamma-valerolactone in which the phenolic hydrogen has been replaced by a beta-D-glucuronyl residue It has a role as a human urinary metabolite. It is a butan-4-olide and a beta-D-glucosiduronic acid.
The molecule C1CC[C@](CN\2C3=C(C=C(C=C3N/C2=N\CC4=CC=CC=C4Cl)C(=N)O)N)([H])[C@@](C=C1)([H])O C1CC[C@](CN\2C3=C(C=C(C=C3N/C2=N\CC4=CC=CC=C4Cl)C(=N)O)N)([H])[C@@](C=C1)([H])O is JZL184. It has the role of EC 3.1.1.* (carboxylic ester hydrolase) inhibitor . It is also related to or classified as organic molecular entity .
The molecule Nc1nc(=O)[nH]c2n(cnc12)[C@H]1C[C@H](O)[C@@H](COP(O)(O)=O)O1 Nc1nc(=O)[nH]c2n(cnc12)[C@H]1C[C@H](O)[C@@H](COP(O)(O)=O)O1 is A purine 2'-deoxyribonucleoside 5'-monophosphate in which the purine moiety is 2-hydroxyadenine. It is a conjugate acid of 2-hydroxy-dAMP(2-) . It is also related to or classified as purine 2'-deoxyribonucleoside 5'-monophosphate .
The molecule C[C@H](C(=O)OCC#C)OC1=CC=C(C=C1)OC2=C(C=C(C=N2)Cl)F is a carboxylic ester resulting from the formal condensation of the carboxy group of clodinafop with the hydroxy group of prop-2-yn-1-ol. It is widely used as a herbicide for the control of annual grass weeds in cereal crops. It has a role as an EC 6.4.1.2 (acetyl-CoA carboxylase) inhibitor, a herbicide and an agrochemical. It is a carboxylic ester, an aromatic ether, an organochlorine compound, an organofluorine compound, a member of pyridines and a propyzamide. It derives from a prop-2-yn-1-ol and a clodinafop.
The molecule NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(O)O)[C@@H](OC(=O)[C@@H](N)CCC(O)=O)[C@H]3O NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(O)O)[C@@H](OC(=O)[C@@H](N)CCC(O)=O)[C@H]3O is an L-glutamyl ester obtained by formal condensation of the alpha-carboxy group of L-glutamic acid with the 3'-hydroxy group of AMP. It has the role of Mycoplasma genitalium metabolite . Its functional parent is adenosine 5'-monophosphate . It is also related to or classified as L-glutamyl ester , purine ribonucleoside 5'-monophosphate , adenosine 5'-phosphate .
The molecule C(CC=1C=C(C(=CC1)OS(O)(=O)=O)OC)N C(CC=1C=C(C(=CC1)OS(O)(=O)=O)OC)N is an aryl sulfate that is 3-methoxytyramine in which the phenolic hydrogen has been replaced by a sulfo group. Its functional parent is 3-methoxytyramine . It is also related to or classified as monomethoxybenzene , aryl sulfate , primary amino compound .
The molecule CCCCNC(=O)[C@H](CS)NC(=O)[C@H](O)c1ccccc1 CCCCNC(=O)[C@H](CS)NC(=O)[C@H](O)c1ccccc1 is A cysteine derivative obtained by formal condensation between N-butyl-L-cysteinamide and (R)-2-hydroxy-2-phenylacetic acid. It is also related to or classified as monocarboxylic acid amide  . It is also related to or classified as secondary alcohol  . It is also related to or classified as L-cysteine derivative .
The molecule C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])[O-])O)O)N=C(NC2=O)N is a nucleoside 5'-monophosphate(2-) that results from the removal of two protons from the phosphate group of GMP. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a guanosine 5'-monophosphate.
The molecule C[C@H]1[C@@H]2CC[C@H]3[C@@H]4CC[C@@H]([C@]4(CC[C@@H]3[C@]2(CCC1=O)C)C)O is an androstanoid that is 5alpha-androstane substituted by a methyl group at position 4, a hydroxy group at position 17 and an oxo group at position 3. It is a 17beta-hydroxy steroid, an androstanoid, a 3-oxo-5alpha-steroid and a 4alpha-methyl-3-oxosteroid. It derives from a hydride of a 5alpha-androstane.
The molecule Nc1nc(=O)[nH]c2n(cnc12)[C@H]1C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O)O1 Nc1nc(=O)[nH]c2n(cnc12)[C@H]1C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O)O1 is A 2'-deoxyribonucleoside triphosphate oxoanion that is the trianion of 2'-deoxy-2-hydroxyadenosine 5'-triphosphate, arising from deprotonation of three of the four triphosphate OH groups; major species at pH 7.3. It is a conjugate acid of 2-hydroxy-dATP(4-) . It is also related to or classified as 2'-deoxyribonucleoside triphosphate oxoanion .
The molecule CC1=CC=C(N1)C(=O)O[C@H]2[C@H]([C@@H](OC([C@@H]2OC)(C)C)OC3=C(C4=C(C=C3)C(=C(C(=O)O4)NC(=O)C5=CNC(=C5C)C(=O)NC6=C(C7=C(C(=C(C=C7)O[C@H]8[C@@H]([C@@H]([C@H](C(O8)(C)C)OC)OC(=O)C9=CC=C(N9)C)O)C)OC6=O)O)O)C)O is a hydroxycoumarin antibiotic that is obtained from Streptomyces rishiriensis and exhibits potent antibacterial and anticancer activity. It has a role as a bacterial metabolite, a DNA synthesis inhibitor, a topoisomerase IV inhibitor, a Hsp90 inhibitor, an antineoplastic agent and an antimicrobial agent. It is a member of coumarins, a glycoside, a member of pyrroles, a heteroarenecarboxylate ester and an aromatic amide.
The molecule [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(C(CCCCCCCCCCCCCCCCCC)O)=O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(C(CCCCCCCCCCCCCCCCCC)O)=O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O is A fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of 2-hydroxyicosanoyl-CoA; major species at pH 7.3. Its functional parent is icosanoyl-CoA(4-) . It is also related to or classified as 2-hydroxy-fatty acyl-CoA(4-)  . It is also related to or classified as fatty acyl-CoA(4-)  .
The molecule [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(C(CCCCCCCCCCCCCCC)O)=O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(C(CCCCCCCCCCCCCCC)O)=O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O is A fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of 2-hydroxyheptadecanoyl-CoA; major species at pH 7.3. It is also related to or classified as 2-hydroxy-fatty acyl-CoA(4-)  . It is also related to or classified as fatty acyl-CoA(4-)  .
The molecule O=C1[C@@]2([C@]([C@]3([C@@]([C@@]4(C(=CC3)C[C@@H](O[C@@H]5O[C@@H]([C@@H](O)[C@H](OS([O-])(=O)=O)[C@H]5O)C(=O)[O-])CC4)C)(CC2)[H])[H])(CC1)[H])C O=C1[C@@]2([C@]([C@]3([C@@]([C@@]4(C(=CC3)C[C@@H](O[C@@H]5O[C@@H]([C@@H](O)[C@H](OS([O-])(=O)=O)[C@H]5O)C(=O)[O-])CC4)C)(CC2)[H])[H])(CC1)[H])C is A steroid glucuronide anion that is the conjugate base of dehydroepiandrosterone 3-O-(3-sulfo-beta-D-glucuronide) arising from deprotonation of the carboxylic and sulfate groups; major species at pH 7.3. It is also related to or classified as steroid glucosiduronic acid anion .
The molecule [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(C(C(C)C)O)=O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(C(C(C)C)O)=O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O is A fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of 2-hydroxyisovaleryl-CoA; major species at pH 7.3. Its functional parent is isovaleryl-CoA(4-) . It is also related to or classified as 2-hydroxy-fatty acyl-CoA(4-)  . It is also related to or classified as 2-hydroxy-3-methylacyl-CoA(4-)  . It is also related to or classified as fatty acyl-CoA(4-)  .
The molecule OCC(F)(F)F OCC(F)(F)F is 2,2,2-trifluoroethanol. Its functional parent is ethanol . It is also related to or classified as fluoroalcohol .
The molecule O(C(C=1C=CC(=CC1)OS([O-])(=O)=O)=O)CCC O(C(C=1C=CC(=CC1)OS([O-])(=O)=O)=O)CCC is A phenyl sulfate oxoanion that is the conjugate base of propyl 4-hydroxybenzoate sulfate, obtained by deprotonation of the sulfo group; major species at pH 7.3. It is also related to or classified as phenyl sulfate oxoanion  .
The molecule C1[C@@]2([C@]3(C(C[C@]4([C@]([C@@]3(CC[C@@]2(C[C@@H](C1)O[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)O)O)C([O-])=O)[H])[H])(CC[C@@]4(C([O-])=O)O)[H])C)=O)[H])C C1[C@@]2([C@]3(C(C[C@]4([C@]([C@@]3(CC[C@@]2(C[C@@H](C1)O[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)O)O)C([O-])=O)[H])[H])(CC[C@@]4(C([O-])=O)O)[H])C)=O)[H])C is A steroid glucuronide anion that is the conjugate base of 5beta-androstane-3alpha,17alpha-diol-11-one-17beta-carboxylate 3-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic groups; major species at pH 7.3. It is also related to or classified as steroid glucosiduronic acid anion .
The molecule [NH3+]CCC[NH2+]CCC[NH3+] [NH3+]CCC[NH2+]CCC[NH3+] is the ammonium ion resulting from protonation of all three amino groups of bis(3-aminopropyl)amine; major species at pH 7.3. It is a conjugate acid of bis(3-aminopropyl)amine . It is also related to or classified as ammonium ion derivative .
The molecule CC(C)N1C(=O)c2ccccc2NS1(=O)=O CC(C)N1C(=O)c2ccccc2NS1(=O)=O is A  benzothiadiazine that is 1H-2,1,3-benzothiadiazin-4(3H)-one 2,2-dioxide substituted by an isopropyl group at position 3. It has the role of herbicide . It has the role of xenobiotic . It has the role of environmental contaminant . It is also related to or classified as benzothiadiazine .
The molecule [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(C(CCCCCCCC)O)=O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(C(CCCCCCCC)O)=O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O is A fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of 2-hydroxydecanoyl-CoA; major species at pH 7.3. Its functional parent is decanoyl-CoA(4-) . It is also related to or classified as 2-hydroxy-fatty acyl-CoA(4-)  . It is also related to or classified as fatty acyl-CoA(4-)  .
The molecule [H][C@]12CC(C)(C)[C@]1([H])[C@@H](OC(C)=O)C(=O)\C(C)=C\CCC2=C [H][C@]12CC(C)(C)[C@]1([H])[C@@H](OC(C)=O)C(=O)\C(C)=C\CCC2=C is A sesquiterpenoid based on a  humulane skeleton.   It is also related to or classified as acetate ester  . It is also related to or classified as sesquiterpenoid , carbobicyclic compound .
The molecule C1[C@@]2([C@]3(C(C[C@]4([C@]([C@@]3(CC[C@@]2(C[C@@H](C1)O[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)OS([O-])(=O)=O)O)C([O-])=O)[H])[H])(CC[C@@]4(C([O-])=O)O)[H])C)=O)[H])C C1[C@@]2([C@]3(C(C[C@]4([C@]([C@@]3(CC[C@@]2(C[C@@H](C1)O[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)OS([O-])(=O)=O)O)C([O-])=O)[H])[H])(CC[C@@]4(C([O-])=O)O)[H])C)=O)[H])C is A steroid glucuronide anion that is the conjugate base of 5beta-androstane-3alpha,17alpha-diol-11-one-17beta-carboxylate 3-O-(3-sulfo-beta-D-glucuronide) arising from deprotonation of the carboxylic and sulfate groups; major species at pH 7.3. It is also related to or classified as steroid glucosiduronic acid anion .
The molecule [H][C@]1(CC=C(C)C=C1)C(C)C [H][C@]1(CC=C(C)C=C1)C(C)C is the (5S)-stereoisomer of alpha-phellandrene (5-isopropyl-2-methylcyclohexa-1,3-diene). It is also related to or classified as alpha-phellandrene  .
The molecule [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(C(CCCCCC)O)=O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(C(CCCCCC)O)=O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of 2-hydroxyoctanoyl-CoA; major species at pH 7.3. Its functional parent is octanoyl-CoA(4-) . It is also related to or classified as 2-hydroxy-fatty acyl-CoA(4-)  . It is also related to or classified as fatty acyl-CoA(4-)  .
The molecule CC(C)C1CC=C(C)C=C1 CC(C)C1CC=C(C)C=C1 is one of a pair of phellandrene cyclic monoterpene double-bond isomers in which both double bonds are endocyclic (cf. alpha-phellandrene, where one of them is exocyclic). It has the role of volatile oil component . It has the role of antimicrobial agent . It has the role of plant metabolite . It is also related to or classified as cyclohexadiene  . It is also related to or classified as phellandrene .
The molecule NC1=NC2=C(N=C(O)C(O)=N2)C(O)=N1 NC1=NC2=C(N=C(O)C(O)=N2)C(O)=N1 is A member of the class of pteridines that is pteridine substituted by an amino group at position 2 and hydroxy groups at positions 4, 6 and 7. It has the role of biological pigment . It is also related to or classified as pteridines , triol , heteroaryl hydroxy compound .
The molecule C1(=C(C=C(C(=C1)OCC(O)=O)Cl)F)C2=NN(C(=C2Cl)OC(F)F)C C1(=C(C=C(C(=C1)OCC(O)=O)Cl)F)C2=NN(C(=C2Cl)OC(F)F)C is A monocarboxylic acid that is 2-chloro-4-fluorophenylacetic acid in which the phenyl group is substituted at position 5 by a 4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl group. A protoporphyrinogen oxidase inhibitor, it is used (usually as the corresponding ethyl ester proherbicide, pyraflufen-ethyl) for the control of broad-leaved weeds and grasses in a variety of crops. It has the role of herbicide . It has the role of agrochemical . It has the role of EC 1.3.3.4 (protoporphyrinogen oxidase) inhibitor .      It is also related to or classified as monofluorobenzenes  . It is also related to or classified as monocarboxylic acid , pyrazoles , aromatic ether , biaryl , monochlorobenzenes .
The molecule C=1(N=CN=C2C1N=CN2[C@@]3(O[C@@]([C@H]3C=O)(COP([O-])(=O)[O-])[H])[H])N C=1(N=CN=C2C1N=CN2[C@@]3(O[C@@]([C@H]3C=O)(COP([O-])(=O)[O-])[H])[H])N is an organophosphate oxoanion resulting from the removal of both of the protons from the dihydrogen phosphate group of 4'-phospho-dehydrooxetanocin; major microspecies at pH 7.3. It is also related to or classified as organophosphate oxoanion .
The molecule [H]C(=O)CCCCCC\C=C\CCCCCCCC [H]C(=O)CCCCCC\C=C\CCCCCCCC is an 8-heptadecenal in which the double bond at position 8 adopts a trans-configuration. It is also related to or classified as 8-heptadecenal  .
The molecule O1C(C(OC(=O)C)C(O)C(OC(=O)C)C1OC2=C(OC)C=C3C(OC=C(C3=O)C4=CC=C(O)C=C4)=C2)COC(=O)C O1C(C(OC(=O)C)C(O)C(OC(=O)C)C1OC2=C(OC)C=C3C(OC=C(C3=O)C4=CC=C(O)C=C4)=C2)COC(=O)C is 2'',4'',6''-Triacetylglycitin. It is also related to or classified as acrovestone  . It is also related to or classified as isoflavonoid .
The molecule O=C1[C@@]2([C@]([C@]3([C@@]([C@@]4(C(=CC3)C[C@@H](O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C(=O)[O-])CC4)C)(CC2)[H])[H])(CC1)[H])C O=C1[C@@]2([C@]([C@]3([C@@]([C@@]4(C(=CC3)C[C@@H](O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C(=O)[O-])CC4)C)(CC2)[H])[H])(CC1)[H])C is A steroid glucuronide anion that is the conjugate base of dehydroepiandrosterone 3-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic group; major species at pH 7.3. It is also related to or classified as steroid glucosiduronic acid anion .
The molecule S(C1=NC=CN=C1C)C S(C1=NC=CN=C1C)C is 2-Methyl-(3 or 5 or 6)-(methylthio)pyrazine (mixture of isomers). It is also related to or classified as aryl sulfide .
The molecule ClC=1C=2NC3=C(C=C4NC5=C(C(=O)C4=C3)C=CC=C5Cl)C(=O)C2C=CC1 ClC=1C=2NC3=C(C=C4NC5=C(C(=O)C4=C3)C=CC=C5Cl)C(=O)C2C=CC1 is 4,11-Dichloro-5,12-dihydroquino[2,3-b]acridine-7,14-dione. It is also related to or classified as organonitrogen heterocyclic compound , organic heterotetracyclic compound .
The molecule NC[C@H](O)C[C@H](O)CNC[C@@H](O)C[C@@H](O)CN NC[C@H](O)C[C@H](O)CNC[C@@H](O)C[C@@H](O)CN is an aminoalcohol that is N(1)-(5-aminopentyl)pentane-1,5-diamine substituted by hydroxy groups at positions 2, 2', 4 and 4' (the 2R,4S,2'R,4'S-stereoisomer).   It is also related to or classified as secondary alcohol  . It is also related to or classified as triamine  . It is also related to or classified as amino alcohol , tetrol , primary amino compound , secondary amino compound .
The molecule C=1(C=CC(=CC1)O)C=2C=NC(=C(N2)CC=3C=CC=CC3)[N-]C(=O)CC=4C=CC=CC4 C=1(C=CC(=CC1)O)C=2C=NC(=C(N2)CC=3C=CC=CC3)[N-]C(=O)CC=4C=CC=CC4 is an organic anion obtained by deprotonation of the amide group of oxidized Renilla luciferin. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is also related to or classified as organic anion .
The molecule C(=O)(CCCCCCCC([O-])=O)O[C@@H](COP(=O)(OCC[N+](C)(C)C)[O-])COCCCCCCCCCCCCCCCC C(=O)(CCCCCCCC([O-])=O)O[C@@H](COP(=O)(OCC[N+](C)(C)C)[O-])COCCCCCCCCCCCCCCCC is an anionic phospholipid obtained by deprotonation of the free carboxy group of 1-O-hexadecyl-2-(8-carboxyoctanoyl)-sn-glycero-3-phosphocholine; major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion  . It is also related to or classified as anionic phospholipid .
The molecule [H]C(=O)[C@H](O)[C@@H]([NH3+])[C@H](O)[C@H](O)CO [H]C(=O)[C@H](O)[C@@H]([NH3+])[C@H](O)[C@H](O)CO is A primary ammonium ion resulting from the protonation of the amino group of aldehydo-D-kanosamine(1+). It is a conjugate acid of aldehydo-D-kanosamine . It is also related to or classified as primary ammonium ion  . It is also related to or classified as organic cation .
The molecule O1C(C(O)C(O)C(O)C1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(O)=C(O)C=C4)COC(=O)/C=C/C5=CC(O)=C(O)C=C5 O1C(C(O)C(O)C(O)C1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(O)=C(O)C=C4)COC(=O)/C=C/C5=CC(O)=C(O)C=C5 is 6''-Caffeoylhyperin. It is also related to or classified as glycoside  . It is also related to or classified as flavonoid  .
The molecule O[C@@H]([C@H](O)C(=O)COP([O-])(=O)[O-])COP([O-])(=O)[O-] O[C@@H]([C@H](O)C(=O)COP([O-])(=O)[O-])COP([O-])(=O)[O-] is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of D-xylulose 1,5-bisphosphate; major microspecies at pH 7.3. It is also related to or classified as organophosphate oxoanion .
The molecule C1C=2C(N(C([C@](C1)([NH2+][C@H](C(=O)OCC)CCC3=CC=CC=C3)[H])=O)CC(O)=O)=CC=CC2 C1C=2C(N(C([C@](C1)([NH2+][C@H](C(=O)OCC)CCC3=CC=CC=C3)[H])=O)CC(O)=O)=CC=CC2 is an ammonium ion resulting from the protonation of the secondary amino group of benazepril. It is a conjugate acid of benazepril . It is also related to or classified as ammonium ion derivative .
The molecule CC(NC(C)(C)C)C(=O)c1cccc(Cl)c1 CC(NC(C)(C)C)C(=O)c1cccc(Cl)c1 is an aromatic ketone that is propiophenone carrying a tert-butylamino group at position 2 and a chloro substituent at position 3 on the phenyl ring. It has the role of antidepressant . It has the role of xenobiotic . It has the role of environmental contaminant . It is also related to or classified as secondary amino compound , aromatic ketone , monochlorobenzenes .
The molecule O1C([C@H](O)C(O)[C@H](O)[C@@H]1OC=2C(OC)=C(OC)C=C(C2)C=3OC4=C(C(=O)C3)C(O)=C(OC)C(O)=C4)C O1C([C@H](O)C(O)[C@H](O)[C@@H]1OC=2C(OC)=C(OC)C=C(C2)C=3OC4=C(C(=O)C3)C(O)=C(OC)C(O)=C4)C is 6-Hydroxytricetin 6,4',5'-trimethyl eter 3'-rhamnoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .
The molecule P(OC[C@@H](CO)OC(=O)CCCCCC)(=O)(OCC[N+](C)(C)C)[O-] P(OC[C@@H](CO)OC(=O)CCCCCC)(=O)(OCC[N+](C)(C)C)[O-] is A 2-acyl-sn-glycero-3-phosphocholine in which the acyl group is specified as heptanoyl. Its functional parent is heptanoic acid . It is also related to or classified as 2-acyl-sn-glycero-3-phosphocholine  .
The molecule CC(=C)C1CCC(=CC1)C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)(O)O)O is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of perillic acid. It has a role as a mouse metabolite. It derives from a perillic acid.
The molecule ClC1=C(OC)C(=C(O)C(=C1C)Cl)[C@@H]2C3=C(C(O)=CC(=C3C[C@H]2C(=C)C)O)C=O ClC1=C(OC)C(=C(O)C(=C1C)Cl)[C@@H]2C3=C(C(O)=CC(=C3C[C@H]2C(=C)C)O)C=O is (-)-pestalachloride F. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .
The molecule [13CH2]([13C@H]([13C@H]([13C@H]([13C@H]([13CH2]O)O)O)O)O)O [13CH2]([13C@H]([13C@H]([13C@H]([13C@H]([13CH2]O)O)O)O)O)O is D-sorbitol-(13)C6.  It is also related to or classified as D-glucitol  . It is also related to or classified as (13)C-modified compound .
The molecule O1[C@@]2(C[C@]3([C@]4([C@](CC(O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)CO)=C3[C@@](C2)(C1=O)[H])(C(O[C@@H](C4)C=6C=COC6)=O)[H])C)[H])[H] O1[C@@]2(C[C@]3([C@]4([C@](CC(O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)CO)=C3[C@@](C2)(C1=O)[H])(C(O[C@@H](C4)C=6C=COC6)=O)[H])C)[H])[H] is Diosbulbinoside D. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .