anonymous041/ChEBI-Augmented huggingface dataset:
The molecule C1OC([C@H](COC([C@@H](NC(C2=CC(=CC(=C2O)O)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)=O)COC([C@H]1NC(C4=CC(=CC(=C4O)O)[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)=O)=O)=O)NC(C6=C(C(=CC(=C6)[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)=O)=O C1OC([C@H](COC([C@@H](NC(C2=CC(=CC(=C2O)O)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)=O)COC([C@H]1NC(C4=CC(=CC(=C4O)O)[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)=O)=O)=O)NC(C6=C(C(=CC(=C6)[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)=O)=O is triglucosyl-enterobactin. Its functional parent is enterobactin . It is also related to or classified as macrotriolide , C-glycosyl compound .
The molecule [C@@]123C(=NC4=C1C=CC(=C4)OC)[C@](C[C@]5([C@@]2(N(CC=C5)CC3)[H])CC)(C(=O)OC)O [C@@]123C(=NC4=C1C=CC(=C4)OC)[C@](C[C@]5([C@@]2(N(CC=C5)CC3)[H])CC)(C(=O)OC)O is A monoterpenoid indole alkaloid that is a reactive intermediate in the biosynthesis of vindoline by Catharanthus roseus. It has the role of plant metabolite . Its functional parent is 16-hydroxytabersonine . It is also related to or classified as methyl ester  . It is also related to or classified as tertiary alcohol  . It is also related to or classified as aromatic ether , organic heteropentacyclic compound , tertiary amino compound , monoterpenoid indole alkaloid .
The molecule CCC(=O)N1C[C@@H]2[C@H]([C@@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C#CCC(C)C CCC(=O)N1C[C@@H]2[C@H]([C@@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C#CCC(C)C is (6S,7R,8R)-8-(hydroxymethyl)-7-[4-(4-methylpent-1-ynyl)phenyl]-4-(1-oxopropyl)-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes , ring assembly , azetidines .
The molecule C[C@H]1CN[C@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=C(C=C3)F)C(=O)N(C[C@@H]1OC)C)C C[C@H]1CN[C@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=C(C=C3)F)C(=O)N(C[C@@H]1OC)C)C is 1-(4-fluorophenyl)-3-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule C[C@H](CCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O)[C@H]4CC[C@@H]5[C@@]4(CC[C@H]6[C@H]5CC[C@H]7[C@@]6(CC[C@H](C7)O)C)C is an acyl-CoA(4-) that is the tetraanion of lithocholyl-CoA, arising from deprotonation of phosphate and diphosphate functions; major species at pH 7.3. It is an acyl-CoA(4-) and a 3alpha-hydroxy bile acid CoA thioester(4-). It is a conjugate base of a lithocholyl-CoA.
The molecule C[N+]1=CC2=C3C(=CC(=C2C4=C1C5=CC6=C(C=C5C(=C4)OC)OCO6)OC)OCO3 is a benzophenanthridine alkaloid that is sanguinarine bearing two methoxy substituents. It is a benzophenanthridine alkaloid and an organic cation. It derives from a hydride of a sanguinarine.
The molecule [H]C(=C([H])C1=CC=C(O)C(OC)=C1)C(O)=NCC(O)=NC=2C=CC(O)=C3N=CC=CC23 [H]C(=C([H])C1=CC=C(O)C(OC)=C1)C(O)=NCC(O)=NC=2C=CC(O)=C3N=CC=CC23 is NLRP3-IN-33. It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor . It is also related to or classified as organic molecular entity .
The molecule C[C@H](O)[C@@H](C)C1=C(O)C2=C(C(O)=C1C)C1=C3C(O2)=CC(=O)C(C)=C3[C@H](C)[C@@H](C)O1 C[C@H](O)[C@@H](C)C1=C(O)C2=C(C(O)=C1C)C1=C3C(O2)=CC(=O)C(C)=C3[C@H](C)[C@@H](C)O1 is A pyranoxanthene that is 3,5-dihydro-2H-pyrano[4,3,2-kl]xanthene substituted by methyl groups at positions 2R, 3S, 4, and 10, by an oxo group at position 5, by hydroxy groups at positions 8 and 10, and by a (2S,3S)-3-hydroxybutan-2-yl group at position 9. It is a natural product isolated from the fungus Penicillium citrinum B-57. It has the role of radical scavenger . It has the role of fungal metabolite . It is also related to or classified as phenols  . It is also related to or classified as secondary alcohol  . It is also related to or classified as pyranoxanthene .
The molecule C1OC([C@H](COC([C@@H](NC(C2=CC(=CC(=C2O)O)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)=O)COC([C@H]1NC(C4=CC=CC(=C4O)O)=O)=O)=O)NC(C5=C(C(=CC(=C5)[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)=O)=O C1OC([C@H](COC([C@@H](NC(C2=CC(=CC(=C2O)O)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)=O)COC([C@H]1NC(C4=CC=CC(=C4O)O)=O)=O)=O)NC(C5=C(C(=CC(=C5)[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)=O)=O is diglucosyl-enterobactin. Its functional parent is enterobactin . It is also related to or classified as macrotriolide , C-glycosyl compound .
The molecule [C@@]123C(=NC4=C1C=CC(=C4)OC)[C@](C[C@]5([C@@]2([NH+](CC=C5)CC3)[H])CC)(C(=O)OC)O [C@@]123C(=NC4=C1C=CC(=C4)OC)[C@](C[C@]5([C@@]2([NH+](CC=C5)CC3)[H])CC)(C(=O)OC)O is an indole alkaloid cation that is the conjugate acid of (3R)-1,2-didehydro-3-hydroxy-16-methoxy-2,3-dihydrotabersonine, obtained by protonation of the tertiary amino group. Major species at pH 7.3. It is a conjugate acid of (3R)-1,2-didehydro-3-hydroxy-16-methoxy-2,3-dihydrotabersonine . It is also related to or classified as indole alkaloid cation .
The molecule [H][C@@]1(O[C@H](OC[C@H](O)[C@@]2([H])O[C@H](O[C@@H]3[C@H](O)[C@@H](O[C@@H]4[C@@H](C[C@@](OC[C@H]5O[C@@H](OC[C@H]6O[C@H](OP(O)(O)=O)[C@H](N)[C@@H](O)[C@@H]6O)[C@H](N)[C@@H](O)[C@@H]5OP(O)(O)=O)(O[C@]4([H])[C@H](O)CO)C(O)=O)O[C@@]4(C[C@@H](O)[C@@H](O)[C@]([H])(O4)[C@H](O)CO)C(O)=O)O[C@]([H])([C@@H](O)CO)[C@H]3OP(O)(O)=O)[C@@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H]4O[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3O)[C@@H]2OP(O)(O)=O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@@H](O)CO [H][C@@]1(O[C@H](OC[C@H](O)[C@@]2([H])O[C@H](O[C@@H]3[C@H](O)[C@@H](O[C@@H]4[C@@H](C[C@@](OC[C@H]5O[C@@H](OC[C@H]6O[C@H](OP(O)(O)=O)[C@H](N)[C@@H](O)[C@@H]6O)[C@H](N)[C@@H](O)[C@@H]5OP(O)(O)=O)(O[C@]4([H])[C@H](O)CO)C(O)=O)O[C@@]4(C[C@@H](O)[C@@H](O)[C@]([H])(O4)[C@H](O)CO)C(O)=O)O[C@]([H])([C@@H](O)CO)[C@H]3OP(O)(O)=O)[C@@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H]4O[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3O)[C@@H]2OP(O)(O)=O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@@H](O)CO is A branched twelve-membered oligosaccharide phosphate consisting of three galactose residues, two glucose residues, two 3-deoxy-D-manno-oct-2-ulosonic acid residues, three L-glycero-alpha-D-manno-heptose residues and two glucosamine residues, one of which is at the reducing end. The unit constitutes one of the two core oligosaccharide structures of enterobacterial lipopolysaccharide obtained from E. coli strain F470. It is also related to or classified as oligosaccharide phosphate .
The molecule C[n+]1cccc(c1)C(O)=O C[n+]1cccc(c1)C(O)=O is A pyridinium ion consisting of nicotinic acid having a methyl substituent on the pyridine nitrogen. It has the role of plant metabolite . Its functional parent is nicotinic acid . It is a conjugate acid of N-methylnicotinate . It is also related to or classified as pyridinium ion .
The molecule O[C@H]1[C@@H](O[C@@H]([C@@H](O)[C@@H]1O)C([O-])=O)Oc1cc(O)c2c(c1)oc(cc2=O)-c1ccc(O)c(O)c1 O[C@H]1[C@@H](O[C@@H]([C@@H](O)[C@@H]1O)C([O-])=O)Oc1cc(O)c2c(c1)oc(cc2=O)-c1ccc(O)c(O)c1 is A carbohydrate acid derivative anion that is the conjugate base of luteolin 7-O-beta-D-glucosiduronic acid, arising from deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate acid of luteolin 7-O-beta-D-glucosiduronate(2-) . It is also related to or classified as monocarboxylic acid anion  . It is also related to or classified as carbohydrate acid derivative anion .
The molecule C1=CC=C(C=C1)NCC(CO)O is a glycol that is a derivative of glycerol in which one of the hydroxy groups is replaced by an anilino group. It is a glycol and a secondary amine. It derives from an aniline and a glycerol.
The molecule COC1=CC(=C(C=C1)[C@@H]2COC3=C(C2=O)C=CC(=C3)O)O is a hydroxyisoflavanone that is isoflavanone substituted by hydroxy groups at positions 7 and 2' and a methoxy group at position 4'. It has a role as an antibacterial agent and a metabolite. It is a hydroxyisoflavanone, a methoxyisoflavanone and a member of (3R)-2'-hydroxyisoflavanones.
The molecule O[C@@H]1[C@@H](O)[C@H](Oc2cc([O-])c3c(c2)oc(cc3=O)-c2ccc(O)c(O)c2)O[C@@H]([C@H]1O)C([O-])=O O[C@@H]1[C@@H](O)[C@H](Oc2cc([O-])c3c(c2)oc(cc3=O)-c2ccc(O)c(O)c2)O[C@@H]([C@H]1O)C([O-])=O is A carbohydrate acid derivative anion arising from deprotonation of the carboxy and 5-hydroxy groups of luteolin 7-O-beta-D-glucosiduronic acid; major species at pH 7.3 (according to Marvin v 6.2.0.). It is also related to or classified as carbohydrate acid derivative anion .
The molecule C1(=C(C=C2C(=C1)CC(C2=O)(CC3CC[NH+](CC3)CC4=CC=CC=C4)[H])OC)OC C1(=C(C=C2C(=C1)CC(C2=O)(CC3CC[NH+](CC3)CC4=CC=CC=C4)[H])OC)OC is A piperidinium ion resulting from the protonation of amino group of donepezil. It is a conjugate acid of donepezil . It is also related to or classified as piperidinium ion .
The molecule C1OC([C@H](COC([C@@H](NC(C2=CC=CC(=C2O)O)=O)COC([C@H]1NC(C3=CC=CC(=C3O)O)=O)=O)=O)NC(C4=C(C(=CC(=C4)[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)=O)=O C1OC([C@H](COC([C@@H](NC(C2=CC=CC(=C2O)O)=O)COC([C@H]1NC(C3=CC=CC(=C3O)O)=O)=O)=O)NC(C4=C(C(=CC(=C4)[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)=O)=O is monoglucosyl-enterobactin. Its functional parent is enterobactin . It is also related to or classified as macrotriolide , C-glycosyl compound .
The molecule [H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@H](CC[C@@]21[H])O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O [H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@H](CC[C@@]21[H])O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O is A steroid glucosiduronic that is testosterone carrying a glucosiduronic acid residue at position 17. It has the role of human metabolite . Its functional parent is testosterone . It is a conjugate acid of testosterone 17-O-(beta-D-glucuronide)(1-) .   It is also related to or classified as 3-oxo steroid  . It is also related to or classified as enone  . It is also related to or classified as beta-D-glucosiduronic acid , steroid glucosiduronic acid .
The molecule C1C2(CN1CC3=CC=CC=N3)[C@@H]([C@H](N2CC4=CN=CN=C4)CO)C5=CC=CC=C5 C1C2(CN1CC3=CC=CC=N3)[C@@H]([C@H](N2CC4=CN=CN=C4)CO)C5=CC=CC=C5 is [(2S,3R)-3-phenyl-6-(2-pyridinylmethyl)-1-(5-pyrimidinylmethyl)-1,6-diazaspiro[3.3]heptan-2-yl]methanol. It is also related to or classified as benzenes , ring assembly , azetidines .
The molecule O[C@]12[C@@]([C@@]3([C@@](CC1)(CC4=C3NC5=C4C=6[C@@]7([C@](C[C@@]7(C(CC6C=C5)=C)[H])(C(O)(C)C)[H])[H])[H])C)(CC[C@@]8(O[C@@H](C(O)C=C28)C(C)=C)[H])C O[C@]12[C@@]([C@@]3([C@@](CC1)(CC4=C3NC5=C4C=6[C@@]7([C@](C[C@@]7(C(CC6C=C5)=C)[H])(C(O)(C)C)[H])[H])[H])C)(CC[C@@]8(O[C@@H](C(O)C=C28)C(C)=C)[H])C is Secopenitrem D_120253. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .
The molecule C[C@@H]1CCC([H])[C@]23CC4C(C[C@]21C)[C@]4(C)C3 C[C@@H]1CCC([H])[C@]23CC4C(C[C@]21C)[C@]4(C)C3 is A sesquiterpene synthesized by a terpene synthase from Artabotrys hexapetalus. It has the role of plant metabolite . It is also related to or classified as sesquiterpene  .
The molecule CC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@@H]4[C@]5(CC[C@@H]([C@@H]5C[C@@H]([C@]4([C@@]3([C@H](C[C@H]2C1(C)C)O)C)C)O)C(C)(C)O)C)C is a hopanoid that is hopane substituted by an acetoxy group at position 3 and hydroxy groups at positions 7, 15 and 22 respectively (the 3beta,7beta,15alpha-stereoisomer). It has been isolated from Hypocrella species. It has a role as a fungal metabolite. It is a hopanoid, an acetate ester, a pentacyclic triterpenoid and a triol.
The molecule CSC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CNC3=O)O)O is a 5'-deoxyribonucleoside consisting of inosine where the 5'-hydroxy group is substituted by a methylsulfanyl group. It is a member of inosines and a 5'-deoxyribonucleoside. It derives from an inosine.
The molecule CC1=C2[C@@]3(CC1)C(C)(C)[C@H](CC[C@H]3C)C2 CC1=C2[C@@]3(CC1)C(C)(C)[C@H](CC[C@H]3C)C2 is A sesuiterpene synthesized by sesquiterpene synthase from Artabotrys hexapetalus. It has the role of plant metabolite . It is also related to or classified as sesquiterpene  .
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)C(=O)NC3=CC=C(C=C3)C(F)(F)F 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)C(=O)NC3=CC=C(C=C3)C(F)(F)F is 1-[[(3R,9R,10S)-16-(dimethylamino)-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-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@H]1(O)[C@H](O)O[C@H](CS([O-])(=O)=O)[C@H]([C@@H]1O)O [C@H]1(O)[C@H](O)O[C@H](CS([O-])(=O)=O)[C@H]([C@@H]1O)O is A 6-sulfo-D-quinovose(1-) that has beta configuration at the anomeric centre. It is also related to or classified as 6-sulfo-D-quinovose(1-)  .
The molecule [C@@]12([C@@]([C@@]3(C(CC1)=CC(CC3)=O)C)(CC[C@]4(C)[C@H](CC[C@@]24[H])O[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)O)O)C([O-])=O)[H])[H] [C@@]12([C@@]([C@@]3(C(CC1)=CC(CC3)=O)C)(CC[C@]4(C)[C@H](CC[C@@]24[H])O[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)O)O)C([O-])=O)[H])[H] is A steroid glucuronide anion that is the conjugate base of testosterone 17-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid function; major species at pH 7.3.   It is also related to or classified as beta-D-glucosiduronate  . It is also related to or classified as steroid glucosiduronic acid anion , androstane conjugate .
The molecule C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)F)[C@@H](C)CO)C)CN(C)C(=O)CC4=CC=CC=C4 C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)F)[C@@H](C)CO)C)CN(C)C(=O)CC4=CC=CC=C4 is N-[[(3S,9S,10S)-16-[[(4-fluoroanilino)-oxomethyl]amino]-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-methyl-2-phenylacetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C)C C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C)C is N-[(4R,7S,8R)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule O1C(C(O)C(O)C(O)C1OC2=CC=3OC=C(C(=O)C3C(OC)=C2)C4=CC=C(O)C=C4)CO O1C(C(O)C(O)C(O)C1OC2=CC=3OC=C(C(=O)C3C(OC)=C2)C4=CC=C(O)C=C4)CO is 3-(4-Hydroxyphenyl)-5-methoxy-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one. It is also related to or classified as acrovestone  . It is also related to or classified as isoflavonoid .
The molecule C[N+](C)(C)C.[Br-] is the bromide salt of tetramethylammonium. It is a bromide salt and a quaternary ammonium salt. It contains a tetramethylammonium.
The molecule CSCC[C@@H](C(=O)N1CCC[C@H]1C(=O)O)N is a dipeptide formed from L-methionine and L-proline residues. It has a role as a metabolite. It derives from a L-methionine and a L-proline.
The molecule CS[C@]1(CCN(CC(=O)N2CCC(=CC2)C2=CC=C(C=C2)C2=NN(C)C=N2)C1)C(=O)NC1=CC2=C(NN=C2C2=CN=C(OC(C)C)C=C2)C=C1 CS[C@]1(CCN(CC(=O)N2CCC(=CC2)C2=CC=C(C=C2)C2=NN(C)C=N2)C1)C(=O)NC1=CC2=C(NN=C2C2=CN=C(OC(C)C)C=C2)C=C1 is A member of the class of indazoles that is 1H-indazole substituted by a 6-(propan-2-yloxy)pyridin-3-yl group at position 3 and by a {[(3S)-3-(methylsulfanyl)-1-(2-{4-[4-(1-methyl-1H-1,2,4-triazol-3-yl)phenyl]-3,6-dihydropyridin-1(2H)-yl}-2-oxoethyl)pyrrolidin-3-yl]carbonyl}amino group at position 5. It is a potent and selective inhibitor of ERK1 and ERK2 in vitro (IC50 values of 23.0 nM and 8.8 nM, respectively). The drug is being developed by Merck Sharp & Dohme and is currently in clinical development for the treatment of advanced/metastatic solid tumors. It has the role of antineoplastic agent . It has the role of apoptosis inducer . It has the role of EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor . It is also related to or classified as secondary carboxamide  . It is also related to or classified as tertiary carboxamide  .      It is also related to or classified as dihydropyridine  . It is also related to or classified as methyl sulfide  . It is also related to or classified as aromatic ether , triazoles , indazoles , pyrrolidinecarboxamide , N-alkylpyrrolidine , pyridines .
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)N1C=NC2=C1N=CN=C2N)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC1=CNC2=C1C=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)N1C=NC2=C1N=CN=C2N)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC1=CNC2=C1C=CC=C2 is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of indol-3-ylacetic acid. Its functional parent is coenzyme A . Its functional parent is indole-3-acetic acid . It is a conjugate acid of indol-3-ylacetyl-CoA(4-) . It is also related to or classified as acyl-CoA  .
The molecule OC1=CC(=CC(O)=C1O)C(OC)=O OC1=CC(=CC(O)=C1O)C(OC)=O is A gallate ester obtained by the formal condensation of gallic acid with methanol. It exhibits anti-oxidant, anti-tumor, anti-microbial and anti-inflammatory properties. It has the role of antioxidant . It has the role of anti-inflammatory agent . It has the role of plant metabolite . It is also related to or classified as gallate ester .
The molecule [C@H]1(O)[C@@H](O)O[C@H](CS([O-])(=O)=O)[C@H]([C@@H]1O)O [C@H]1(O)[C@@H](O)O[C@H](CS([O-])(=O)=O)[C@H]([C@@H]1O)O is A 6-sulfo-D-quinovose(1-) that has alpha configuration at the anomeric centre. It is also related to or classified as 6-sulfo-D-quinovose(1-)  .
The molecule C1[C@]2([C@]3([C@@](C4=C(C=C(O)C=C4)CC3)(CC[C@@]2(C(=O)[C@@H]1O[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)O)O)C(O)=O)C)[H])[H])[H] C1[C@]2([C@]3([C@@](C4=C(C=C(O)C=C4)CC3)(CC[C@@]2(C(=O)[C@@H]1O[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)O)O)C(O)=O)C)[H])[H])[H] is A steroid glucosiduronic acid that is 16alpha-hydroxyestrone in which the hydroxy hydrogen at position 16 has been replaced by a beta-D-glucuronyl residue. Its functional parent is 16alpha-hydroxyestrone . It is a conjugate acid of 16alpha-hydroxyestrone 16-O-(beta-D-glucuronide)(1-) .  It is also related to or classified as 17-oxo steroid  .  It is also related to or classified as phenols  . It is also related to or classified as beta-D-glucosiduronic acid , steroid glucosiduronic acid , 3-hydroxy steroid .
The molecule C1CCC(C1)NC(=O)NC[C@@H]2[C@H]([C@H](N2C(=O)C3CC3)CO)C4=CC=CC=C4 C1CCC(C1)NC(=O)NC[C@@H]2[C@H]([C@H](N2C(=O)C3CC3)CO)C4=CC=CC=C4 is 1-cyclopentyl-3-[[(2S,3R,4S)-1-[cyclopropyl(oxo)methyl]-4-(hydroxymethyl)-3-phenyl-2-azetidinyl]methyl]urea. It is also related to or classified as benzenes , ring assembly , azetidines .
The molecule C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)NC(C)C)C(=O)N(C[C@@H]1OC)C)C)CC3=COC=N3 C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)NC(C)C)C(=O)N(C[C@@H]1OC)C)C)CC3=COC=N3 is 1-[(5R,6R,9R)-5-methoxy-3,6,9-trimethyl-8-(4-oxazolylmethyl)-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propan-2-ylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]2O[C@H]2[C@H](O)[C@@H](CO)O[C@H](O[C@@H]3[C@@H](O)[C@H](C)O[C@@H](O)[C@@H]3O)[C@@H]2NC(C)=O)[C@H](O)[C@H](O)[C@H]1O C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]2O[C@H]2[C@H](O)[C@@H](CO)O[C@H](O[C@@H]3[C@@H](O)[C@H](C)O[C@@H](O)[C@@H]3O)[C@@H]2NC(C)=O)[C@H](O)[C@H](O)[C@H]1O is A tetrasaccharide derivative consisting of alpha-L-rhamnose, alpha-D-galactose, N-acetyl-alpha-D-glucosamine and alpha-L-rhamnose residues in a linear (1->2, (1->3), (1->3) sequence. It is also related to or classified as glucosamine oligosaccharide , tetrasaccharide derivative .
The molecule C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@H](O)[C@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)C[C@H]1O C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@H](O)[C@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)C[C@H]1O is A branched trisaccharide consisting of D-abequose, D-galactose and D-mannose residues joined via alpha-linkages with mannose at the reducing end. It has the role of epitope . It is also related to or classified as trisaccharide .
The molecule CC[C@H](C)[C@H]1C(=O)C(C(=O)N1)C(=O)C is a member of the class of pyrrolidin-2-ones that is 5-(butan-2-yl)pyrrolidine-2,4-dione carrying an additional acetyl group at position 3. A mycotoxin produced by various plant pathogenic fungi. It has a role as a mycotoxin, a human urinary metabolite and a protein synthesis inhibitor. It is a methyl ketone, a member of pyrrolidin-2-ones and a beta-diketone. It is a conjugate acid of a tenuazonic acid(1-).
The molecule C/C(=C\\CC/C(=C/C(=O)O)/C)/CC[C@@H]1C(O1)(C)C is a member of the juvenile hormone family of compounds obtained by formal hydrolysis of the methyl ester group of juvenile hormone III. It is a juvenile hormone, a polyunsaturated fatty acid, an epoxy fatty acid, an olefinic fatty acid and a branched-chain fatty acid. It is a conjugate acid of a juvenile hormone III carboxylate.
The molecule O=C1O[C@@H](CC[C@@H](CCCCC(N([C@H]1CC2=CC=C(OCC=C(C)C)C=C2)C)=O)C)CCCCC O=C1O[C@@H](CC[C@@H](CCCCC(N([C@H]1CC2=CC=C(OCC=C(C)C)C=C2)C)=O)C)CCCCC is Melearoride A. It is also related to or classified as lactam  . It is also related to or classified as macrolide  .
The molecule C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C)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)C)C(=O)N(C[C@@H]1OC)C)C)CC3=CC=CC=N3 is N-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-pyridinylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule C1[C@]2([C@]3([C@@](C4=C(C=C(O)C=C4)CC3)(CC[C@@]2(C(=O)[C@@H]1O[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)O)O)C([O-])=O)C)[H])[H])[H] C1[C@]2([C@]3([C@@](C4=C(C=C(O)C=C4)CC3)(CC[C@@]2(C(=O)[C@@H]1O[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)O)O)C([O-])=O)C)[H])[H])[H] is A steroid glucuronide anion that is the conjugate base of 16alpha-hydroxyestrone 16-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid function; major species at pH 7.3. Its functional parent is 16alpha-hydroxyestrone .   It is also related to or classified as beta-D-glucosiduronate  . It is also related to or classified as steroid glucosiduronic acid anion , estrane conjugate .
The molecule C1=CC=C(C=C1)C(CN(CCCOC2=CC=CC(=C2)CC(=O)O)CC=3C=CC=C(C3Cl)C(F)(F)F)C4=CC=CC=C4.Cl C1=CC=C(C=C1)C(CN(CCCOC2=CC=CC(=C2)CC(=O)O)CC=3C=CC=C(C3Cl)C(F)(F)F)C4=CC=CC=C4.Cl is GW3965 hydrochloride. It has the role of liver X receptor agonist . It is also related to or classified as organic molecular entity .
The molecule CCCCCCCC\C=C/CCCCCCCC(=O)OCC(=C)C(OC(=O)CCCCCCC\C=C/CCCCCCCC)C#N CCCCCCCC\C=C/CCCCCCCC(=O)OCC(=C)C(OC(=O)CCCCCCC\C=C/CCCCCCCC)C#N is 1,3-Di-(octadec-9Z-enoyl)-1-cyano-2-methylene-propane-1,3-diol. It is also related to or classified as nitrile  . It is also related to or classified as fatty acid ester  .
The molecule CC1=CN=C2C(=O)NC(=O)N=C2N1C[C@@H]([C@@H]([C@@H](C)O)O)O is a pteridine that is lumazine substituted with a 1,5-dideoxy-1-D-ribityl group at position 8 and a methyl group at position 7; 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 derives from a lumazine and a ribitol.
The molecule C(CC(=O)OC[C@@H](C(=O)[O-])[NH3+])C(=O)[O-] is an alpha-amino-acid anion that is the conjugate base of O-succinyl-L-serine having anionic carboxy groups and a protonated amino group; major species at pH 7.3. It is an alpha-amino-acid anion and a dicarboxylic acid anion. It is a conjugate base of an O-succinyl-L-serine.
The molecule O=C(OCC)C1=C(C=C(/C=C/C)N=C1)/C=C(/C(=O)C)\CC(=O)CCCCC O=C(OCC)C1=C(C=C(/C=C/C)N=C1)/C=C(/C(=O)C)\CC(=O)CCCCC is Monasnicotinate B. It is also related to or classified as pyridines , aromatic carboxylic acid .