anonymous041/ChEBI-Augmented huggingface dataset:
The molecule O1C23C4C5(C(C2C(CCC3)(C1=O)C)C(O)=O)CC(O)(C(O)C4)C(C5)=C O1C23C4C5(C(C2C(CCC3)(C1=O)C)C(O)=O)CC(O)(C(O)C4)C(C5)=C is Gibberellin A77. It is also related to or classified as C19-gibberellin , gibberellin monocarboxylic acid .
The molecule CC1=CC(=CC(=C1)O)O is a 5-alkylresorcinol in which the alkyl group is specified as methyl. It has a role as an Aspergillus metabolite. It is a 5-alkylresorcinol and a dihydroxytoluene.
The molecule CCCCCCCCC1CCC(=O)O1 CCCCCCCCC1CCC(=O)O1 is A gamma-lactone that is oxolan-2-one substituted by an octyl group at position 5. It has the role of volatile oil component . It has the role of fungal metabolite . It has the role of bacterial metabolite . It is also related to or classified as gamma-lactone  .
The molecule C(CCCCCCC/C=C\C([C@H]1[C@H](CCCCC)O1)O)(=O)[O-] C(CCCCCCC/C=C\C([C@H]1[C@H](CCCCC)O1)O)(=O)[O-] is A monounsaturated fatty acid anion that is the conjugate base of 11-hydroxy-(12S,13S)-epoxy-(9Z)-octadecenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as (9Z)-11-hydroxy-12,13-epoxyoctadecenoate(1-)  .   It is also related to or classified as monounsaturated fatty acid anion  . It is also related to or classified as long-chain fatty acid anion  . It is also related to or classified as octadecanoid anion , hydroxy fatty acid anion .
The molecule CC1(C=CC2(N1C(=O)C3=CC=CC=C3)CCCCC2)C(=O)NCCCNC4=C(C=C(C=N4)C(F)(F)F)Cl CC1(C=CC2(N1C(=O)C3=CC=CC=C3)CCCCC2)C(=O)NCCCNC4=C(C=C(C=N4)C(F)(F)F)Cl is 1-benzoyl-N-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]propyl]-2-methyl-1-azaspiro[4.5]dec-3-ene-2-carboxamide. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .
The molecule Cc1c(NC(=O)CCCCC(O)=O)c(=O)n(-c2ccccc2)n1C Cc1c(NC(=O)CCCCC(O)=O)c(=O)n(-c2ccccc2)n1C is A dicarboxylic acid monoamide that is the N-antipyrinyl derivative of adipamic acid. Its functional parent is antipyrine . Its functional parent is adipamic acid . It is also related to or classified as monocarboxylic acid , dicarboxylic acid monoamide , pyrazolone .
The molecule C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)S(=O)(=O)C3=CN(C=N3)C C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)S(=O)(=O)C3=CN(C=N3)C is N-[[(3R,9S,10S)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N,1-dimethyl-4-imidazolesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule C1CC(CCC1C(OC(=O)C)(C)C)=C C1CC(CCC1C(OC(=O)C)(C)C)=C is A p-menthane monoterpenoid that is delta-terpineol in which the hydroxy hydrogen has been replaced by an acetyl group. It has the role of volatile oil component . It has the role of plant metabolite .   It is also related to or classified as acetate ester  . It is also related to or classified as p-menthane monoterpenoid , alicyclic compound , olefinic compound .
The molecule CCN1C[C@@]2([C@@H](C[C@@H]([C@@]34[C@@H]2[C@H]([C@@H](C31)[C@]5(C[C@@H]([C@]6(C[C@@H]4[C@@H]5[C@H]6OC(=O)C7=CC=C(C=C7)OC)O)OC)OC(=O)C)OC)OC)O)COC is a diterpene alkaloid with formula C35H49NO11 that is isolated from several Aconitum species. It has a role as a plant metabolite, a phytotoxin, an antifeedant, a human urinary metabolite and a xenobiotic. It is an acetate ester, an aromatic ether, a benzoate ester, a bridged compound, a diterpene alkaloid, an organic heteropolycyclic compound, a polyether, a tertiary amino compound, a secondary alcohol and a tertiary alcohol. It derives from a hydride of an aconitane.
The molecule OC[C@H]1O[C@H](O)[C@H](NS(O)(=O)=O)[C@@H](O)[C@@H]1O OC[C@H]1O[C@H](O)[C@H](NS(O)(=O)=O)[C@@H](O)[C@@H]1O is A N-sulfo-D-glucosamine with an alpha-configuration at the anomeric position. It is also related to or classified as N-sulfo-D-glucosamine  .
The molecule C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O is a pentahydroxyflavone having the five hydroxy groups placed at the 3-, 3'-, 4'-, 5- and 7-positions. It is one of the most abundant flavonoids in edible vegetables, fruit and wine. It has a role as an antibacterial agent, an antioxidant, a protein kinase inhibitor, an antineoplastic agent, an EC 1.10.99.2 [ribosyldihydronicotinamide dehydrogenase (quinone)] inhibitor, a plant metabolite, a phytoestrogen, a radical scavenger, a chelator and an Aurora kinase inhibitor. It is a pentahydroxyflavone and a 7-hydroxyflavonol. It is a conjugate acid of a quercetin-7-olate.
The molecule O=C1C2C3(C(OC(=O)C)CC(C=C)(C)C(C(C2(CCC3C)CC1)C)O)C O=C1C2C3(C(OC(=O)C)CC(C=C)(C)C(C(C2(CCC3C)CC1)C)O)C is 14-acetyl-mutilin. It is also related to or classified as carboxylic ester  . It is also related to or classified as carbotricyclic compound , cyclic ketone .
The molecule COC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC=C(C=C3)OC4=CC=CC=C4)OC is a member of the class of quinazolines that is quinazoline which is substituted at position 4 by a p-phenoxyanilino group and at positions 6 and 7 by methoxy groups. It is a potent, competitive dual site (both the ATP- and peptide-binding) Src kinase inhibitor. Src Inhibitor-1 is one of the 'gold standards' for Src kinase inhibition that has been shown to use PP1 or PP2 in parallel with Src-I1 to inhbit Src family kinases. It has a role as an EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor. It is a member of quinazolines, a secondary amino compound, an aromatic ether and a polyether.
The molecule C1Cc2ccccc2C=C1 C1Cc2ccccc2C=C1 is A dihydronaphthalene hydrogenated at C-1 and C-2. It is also related to or classified as dihydronaphthalene  .
The molecule CC(C)CC([O-])=O CC(C)CC([O-])=O is A branched-chain saturated fatty acid anion that is the conjugate base of isovaleric acid; reported to improve ruminal fermentation and feed digestion in cattle. It has the role of mammalian metabolite . It has the role of plant metabolite . It is also related to or classified as short-chain fatty acid anion  .  It is also related to or classified as 3-methyl fatty acid anion  . It is also related to or classified as branched-chain saturated fatty acid anion .
The molecule Nc1ccn([C@H]2C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])([O-])=O)O2)c(=O)n1 Nc1ccn([C@H]2C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])([O-])=O)O2)c(=O)n1 is A 2'-deoxyribonucleoside 5'-diphosphate obtained by deprotonation of the diphosphate OH groups of 2'-deoxycytidine 5'-diphosphate (dCDP). It has the role of Saccharomyces cerevisiae metabolite . It has the role of human metabolite . It is also related to or classified as 2'-deoxyribonucleoside 5'-diphosphate(3-)  .
The molecule C=1(C=CC=CC1NC(CCCCCCC)=O)C([O-])=O C=1(C=CC=CC1NC(CCCCCCC)=O)C([O-])=O is an amidobenzoate that is the conjugate base of N-octanoylanthranilic acid, arising from the deprotonation of the carboxy group. Its functional parent is anthranilate . Its functional parent is octanoic acid . It is also related to or classified as amidobenzoate .
The molecule C1=CC(=CC=C1/C=C/C2=CC(=CC(=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O is a stilbenoid that is trans-resveratrol substituted at position 3 by a beta-D-glucosyl residue. It has a role as a metabolite, a potassium channel modulator, an anti-arrhythmia drug, a hepatoprotective agent, an antioxidant and a nephroprotective agent. It is a stilbenoid, a polyphenol, a beta-D-glucoside and a monosaccharide derivative. It derives from a trans-resveratrol.
The molecule C1=CC(=CC=C1C[C@@H](C(=O)[O-])[NH3+])O is an amino acid zwitterion arising from transfer of a proton from the carboxy to the amino group of L-tyrosine; major species at pH 7.3. It is a conjugate base of a L-tyrosinium. It is a conjugate acid of a L-tyrosinate(1-). It is a tautomer of a L-tyrosine.
The molecule CC(=O)NC1=C(C(=C(C(=C1I)C(=O)O)I)C(=O)NCCO)I is an organoiodine compound that is 2,4,6-triiodobenzoic acid substituted by an acetylamino group at position 3 and a (2-hydroxyethyl)carbamoyl group at position 5. It is used as a contrast medium. It has a role as a xenobiotic, an environmental contaminant and a radioopaque medium. It is a dicarboxylic acid monoamide, a member of acetamides, an organoiodine compound and a member of benzoic acids.
The molecule [O-][N+](=O)C=C(NCCSCC=1OC(CNC)=CC1)NC [O-][N+](=O)C=C(NCCSCC=1OC(CNC)=CC1)NC is A member of the class of furans that is a metabolite of ranitidine in rats and humans. It has the role of drug metabolite . It has the role of human urinary metabolite . It has the role of rat metabolite . It is also related to or classified as organic sulfide  . It is also related to or classified as furans , C-nitro compound , secondary amino compound .
The molecule C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)CC3=CC=NC=C3 C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)CC3=CC=NC=C3 is (3S,9S,10R)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule CN=C1C=CC2=[NH+]C3=C(C=C(C=C3)N)SC2=C1 is an organic cation that is phenothiazin-5-ium substituted by amino and methylamino groups at positions 3 and 7 respectively. The chloride salt is the histological dye 'azure C'.
The molecule [C@@H](COC(=O)CCCCCCCCCCCCCCCCCC)(COP(OCCN)(=O)O)OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC [C@@H](COC(=O)CCCCCCCCCCCCCCCCCC)(COP(OCCN)(=O)O)OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC is A phosphatidylethanolamine 37:3 in which the acyl groups at positions 1 and 2 are specified as nonadecanoyl and (9Z,12Z,15Z)-octadecatrienoyl, respectively. It is also related to or classified as phosphatidylethanolamine 37:3  .
The molecule CC(=O)c1cc2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2oc1=O CC(=O)c1cc2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2oc1=O is A beta-D-glucoside compound having 3-acetyl-7-hydroxycoumarin as the anomeric substituent. Its functional parent is umbelliferone . It is also related to or classified as beta-D-glucoside  .
The molecule Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H]1O Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H]1O is A GDP-L-galactose(2-) having beta-configuration at the anomeric centre of the L-galactose fragment. It is also related to or classified as GDP-L-galactose(2-)  .
The molecule [H][C@]12SCC(C[N+]3(CCNC(=O)C4=CC=C(O)C(O)=C4Cl)CCCC3)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC(C)(C)C(O)=O)\C1=CSC(N)=N1)C([O-])=O [H][C@]12SCC(C[N+]3(CCNC(=O)C4=CC=C(O)C(O)=C4Cl)CCCC3)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC(C)(C)C(O)=O)\C1=CSC(N)=N1)C([O-])=O is A fourth-generation siderophore cephalosporin antibiotic having {1-[2-(2-chloro-3,4-dihydroxybenzamido)ethyl]pyrrolidinium-1-yl}methyl and [(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-{[(2-carboxypropan-2-yl)oxy]imino}acetyl]amino side groups located at positions 3 and 7 respectively, developed to combat a variety of bacterial pathogens, including beta-lactam- and carbapenem-resistant organisms. It has the role of siderophore . It has the role of antibacterial drug . It is also related to or classified as cephalosporin  . It is also related to or classified as carboxylic acid  .
The molecule C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2O)O)CO)O)O)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O[C@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O is a branched hexasaccharide consisting of a beta-D-glucose residue, two beta-D-mannose residues, an alpha-L-rhamnose residue and a beta-D-glucose residue (at the reducing end), all joined by sequential (1->3) linkages, to the mannose residue nearest to the non-reducing end is also connected an alpha-D-mannose residue via a (1->2) linkage.
The molecule C1[C@H]([C@@H]([C@H](C(O1)O)O)O)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)O is a trisaccharide consisting of two beta-D-galactopyranose residues and a D-xylopyranose residue joined in sequence by (1->3) and (1->4) glycosidic bonds. It derives from a beta-(1->3)-galactobiose and a beta-D-Galp-(1->4)-D-Xylp.
The molecule CC(=O)NCCCCC(=O)C([O-])=O CC(=O)NCCCCC(=O)C([O-])=O is A 2-oxo monocarboxylic acid anion that is the conjugate base of 6-acetamido-2-oxohexanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as 2-oxo monocarboxylic acid anion  .
The molecule O=C/1N[C@H](C(=O)N\C1=C/C=2C3=C(C(=C(CC=C(C)C)C=C3)CC=C(C)C)NC2C(C=C)(C)C)C O=C/1N[C@H](C(=O)N\C1=C/C=2C3=C(C(=C(CC=C(C)C)C=C3)CC=C(C)C)NC2C(C=C)(C)C)C is Cristatin A. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .
The molecule C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C3N5C=CN=C5NC4=O)O)OP(=O)(O1)O is a nucleoside 3',5'-cyclic monophosphate analogue having imidazo[2,1-b]purin-4-one as the modified nucleobase. It is a nucleoside monophosphate analogue and an imidazopurine. It derives from a 3',5'-cyclic GMP.
The molecule O=C1N[C@](O)(C(=O)N[C@@]1(O)C(C)C)CC=2C3=C(C=CC=C3)NC2 O=C1N[C@](O)(C(=O)N[C@@]1(O)C(C)C)CC=2C3=C(C=CC=C3)NC2 is Polanrazine F. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .
The molecule C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCC(F)(F)F)[C@@H](C)CO)C)CN(C)CC3=CC=CC=C3 C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCC(F)(F)F)[C@@H](C)CO)C)CN(C)CC3=CC=CC=C3 is 4,4,4-trifluoro-N-[(3R,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(phenylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule CCCSSCCC is an organic disulfide where the alkyl groups specified are propyl. It is a component of the essential oils obtained from Allium. It has a role as a plant metabolite.
The molecule O[C@@H]1[C@@H](O)[C@H](O[C@@H]([C@@H]1O)C([O-])=O)OP([O-])([O-])=O O[C@@H]1[C@@H](O)[C@H](O[C@@H]([C@@H]1O)C([O-])=O)OP([O-])([O-])=O is an organophosphate oxoanion resulting from the deprotonation of the carboxy group and the phosphate OH groups of 1-phospho-alpha-D-galacturonic acid. The 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 organophosphate oxoanion , carbohydrate acid derivative anion .
The molecule CC(C)(C(=O)O)N is a rare, non-protein amino acid and end-product of pyrimidine metabolism, excreted in urine and found in some antibiotics of fungal origin. With the exception of a few bacteria, it is non-metabolisable, and therefore used in bioassays. It derives from a propionic acid and an isobutyric acid.
The molecule C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCC(F)(F)F)[C@H](C)CO)C)CN(C)C C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCC(F)(F)F)[C@H](C)CO)C)CN(C)C is N-[(3R,9S,10S)-9-[(dimethylamino)methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4,4,4-trifluorobutanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule COc1ccc(cc1O)[C@@H]1CC(=O)c2c(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2O1 COc1ccc(cc1O)[C@@H]1CC(=O)c2c(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2O1 is A flavanone 7-O-beta-D-glucoside having hesperetin as the flavanone component. It has the role of metabolite . Its functional parent is hesperetin .  It is also related to or classified as 4'-methoxyflavanones  . It is also related to or classified as flavanone 7-O-beta-D-glucoside , monomethoxyflavanone , dihydroxyflavanone , 3'-hydroxyflavanones , monosaccharide derivative .
The molecule C(C([O-])=O)CCCCC(/C=C/C=C\C/C=C\C/C=C\C/C=C\CC)O C(C([O-])=O)CCCCC(/C=C/C=C\C/C=C\C/C=C\C/C=C\CC)O is A hydroxydocosahexaenoate that is the conjugate base of (8E,10Z,13Z,16Z,19Z)-docosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as hydroxydocosapentaenoate .
The molecule [2H]C([2H])([2H])C([2H])(C(=O)O)N is a deuterated compound that is alanine in which each of the four hydrogens attached to carbon atoms have been replaced by deuterium. It is an alanine and a deuterated compound.
The molecule CC(=O)NC1=CC=C(N)C=C1 CC(=O)NC1=CC=C(N)C=C1 is an acetamide that is 1,4-phenylenediamine in which the the amino group at position 4 is replaced by an acetylamino group. It has the role of human xenobiotic metabolite . It has the role of bacterial xenobiotic metabolite . It has the role of human urinary metabolite . Its functional parent is 1,4-phenylenediamine . It is also related to or classified as acetamides , substituted aniline .
The molecule [C@H]1([C@@H](C([C@H]([C@@H](C1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O is a myo-inositol pentakisphosphate that consists of myo-inositol having the five phospho groups located at positions 1, 2, 4, 5 and 6 as well as a diphospho group at position 3. It derives from a myo-inositol. It is a conjugate acid of a 3-diphospho-1D-myo-inositol 1,2,4,5,6-pentakisphosphate(13-).
The molecule C1=CC=NC(=C1)C2=NC(=C(N=N2)C3=CC=C(C=C3)S(=O)(=O)[O-])C4=CC=C(C=C4)S(=O)(=O)[O-] is an organosulfonate oxoanion obtained by deprotonation of the sulfo groups of 4,4'-[3-(pyridin-2-yl)-1,2,4-triazine-5,6-diyl]dibenzenesulfonic acid. It is a conjugate base of a ferrozine free acid.
The molecule C[C@@]1([C@@H]2[C@@H]3C[C@@H]4C[C@@]2(C=CC1=O)[C@H]([C@@]4(O3)C)O)CCC(=O)OC is a polycyclic cage that is the methyl ester derivative of 14-hydroxyplatensic acid. It is isolated from Streptomyces platensis. It has a role as a metabolite. It is a cyclic ether, a cyclic ketone, a polycyclic cage, a secondary alcohol and a methyl ester. It derives from a 14-hydroxyplatensic acid.
The molecule O1C23C4C5(C(C2C(CC(O)C3O)(C1=O)C)C(O)=O)CC(CC4)C(C5)=C O1C23C4C5(C(C2C(CC(O)C3O)(C1=O)C)C(O)=O)CC(CC4)C(C5)=C is Gibberellin A90. It is also related to or classified as C19-gibberellin , gibberellin monocarboxylic acid .
The molecule [C@@]12(C([C@]1(CC[C@@H]([C@]3(C2=C(CC3)C)[H])C)[H])(C)C)[H] [C@@]12(C([C@]1(CC[C@@H]([C@]3(C2=C(CC3)C)[H])C)[H])(C)C)[H] is A tricyclic sesquiterpene that is 1a,2,3,4,4a,5,6,7b-octahydro-1H-cyclopropa[e]azulene carrying four methyl substituents at positions 1, 1, 4 and 7. It has the role of plant metabolite . It is also related to or classified as sesquiterpene  . It is also related to or classified as polycyclic olefin , carbotricyclic compound .
The molecule CCCN(C)C[C@@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC=CC=C3)O[C@@H](CCCCO1)C)[C@H](C)CO)C CCCN(C)C[C@@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC=CC=C3)O[C@@H](CCCCO1)C)[C@H](C)CO)C is 1-[(3R,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-phenylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule C(CN1CCOCC1)OC1=CC=C(C=C1)C1=CN2N=CC(=C2N=C1)C1=CC=CC=C1 C(CN1CCOCC1)OC1=CC=C(C=C1)C1=CN2N=CC(=C2N=C1)C1=CC=CC=C1 is A pyrazolopyrimidine that is pyrazolo[1,5-a]pyrimidine substituted by phenyl and 4-[2-(morpholin-4-yl)ethoxy]phenyl groups at positions 3 and 6, respectively. It is an inhibitor of VEGFR-2 (IC50 = 0.16 muM). It has the role of antineoplastic agent . It has the role of angiogenesis inhibitor . It has the role of EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor . It has the role of vascular endothelial growth factor receptor antagonist . It has the role of apoptosis inducer . It is also related to or classified as benzenes , aromatic ether , pyrazolopyrimidine , morpholines , tertiary amino compound .
The molecule [C@@H]1(OP(=O)([O-])[O-])[C@@H](OP(=O)([O-])[O-])[C@H](OP(=O)([O-])[O-])[C@@H](OP(=O)([O-])OP([O-])([O-])=O)[C@@H](OP(=O)([O-])[O-])[C@H]1OP(=O)([O-])[O-] [C@@H]1(OP(=O)([O-])[O-])[C@@H](OP(=O)([O-])[O-])[C@H](OP(=O)([O-])[O-])[C@@H](OP(=O)([O-])OP([O-])([O-])=O)[C@@H](OP(=O)([O-])[O-])[C@H]1OP(=O)([O-])[O-] is an inositol phosphate oxoanion obtained by deprotonation of the phosphate and diphosphate OH groups of 3-diphospho-1D-myo-inositol 1,2,4,5,6-pentakisphosphate. It is the major microspecies at pH 7.3. It is also related to or classified as inositol phosphate oxoanion .
The molecule C1=CC=C2C(=C1)C(=CN2)CC#N is a nitrile that is acetonitrile where one of the methyl hydrogens is substituted by a 1H-indol-3-yl group. It has a role as an auxin, a plant hormone, a plant metabolite and a human xenobiotic metabolite. It is a nitrile and a member of indoles. It derives from an acetonitrile.
The molecule CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)OP(=O)(O)OC[C@@H]3[C@H](C[C@@H](O3)N4C=C(C(=NC4=O)N)C)O is a single-stranded DNA polynucleotide consisting of a repeating unit of thymidine and 5-methyldeoxycytidine residues, with all residues connected by 3'->5' phosphodiester linkages.
The molecule COc1ccc(cc1O)[C@@H]1CC(=O)c2c(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)cc2O1 COc1ccc(cc1O)[C@@H]1CC(=O)c2c(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)cc2O1 is A flavanone glycoside that is hesperitin  having an 2-O-(alpha-L-rhamnopyranosyl)-beta-D-glucopyranosyl moiety attached to the 7-hydroxy group. It has the role of antineoplastic agent . It has the role of plant metabolite . Its functional parent is hesperetin . It is also related to or classified as 4'-methoxyflavanones  . It is also related to or classified as neohesperidoside  . It is also related to or classified as monomethoxyflavanone , dihydroxyflavanone , 3'-hydroxyflavanones , flavanone glycoside , disaccharide derivative .
The molecule CC(=O)NC1=CC=C(C=C1)O is a member of the class of phenols that is 4-aminophenol in which one of the hydrogens attached to the amino group has been replaced by an acetyl group. It has a role as a cyclooxygenase 2 inhibitor, a cyclooxygenase 1 inhibitor, a non-narcotic analgesic, an antipyretic, a non-steroidal anti-inflammatory drug, a cyclooxygenase 3 inhibitor, a xenobiotic, an environmental contaminant, a human blood serum metabolite and a hepatotoxic agent. It is a member of phenols and a member of acetamides. It derives from a 4-aminophenol.
The molecule C(C(NCCS([O-])(=O)=O)=O)CCCCCCCCCCCCCCCCCCCCCC C(C(NCCS([O-])(=O)=O)=O)CCCCCCCCCCCCCCCCCCCCCC is A fatty acid-taurine conjugate obtained by deprotonation of the sulfonate group of N-tetracosanoyltaurine; major species at pH 7.3. It is also related to or classified as fatty acid-taurine conjugate(1-)  .
The molecule C[C@@H]1[C@H]([C@@H]([C@H](C(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)O)[NH3+] is conjugate base of dTDP-4-amino-4,6-dideoxy-D-glucose having both the OH groups of the diphosphate deprotonated and a cationic amino group on the sugar ring. It is a conjugate base of a dTDP-4-amino-4,6-dideoxy-D-glucose.
The molecule C=1C(=CC=C(C1)N=O)CNS(C2=CC=CC3=C2C=CC=C3N(C)C)(=O)=O C=1C(=CC=C(C1)N=O)CNS(C2=CC=CC3=C2C=CC=C3N(C)C)(=O)=O is A sulfonamide obtained by formal condensation of the sulfo group of 5-(dimethylamino)-naphthalene-1-sulfonic acid with the amino group of 4-nitrosobenzylamine. It has the role of allergen . It has the role of hapten . It is also related to or classified as sulfonamide  . It is also related to or classified as nitroso compound .
The molecule N[C@H](CCC(N)=O)C([O-])=O N[C@H](CCC(N)=O)C([O-])=O is an optically active form of glutaminate having D-configuration. It is also related to or classified as glutaminate  .