anonymous041/ChEBI-Augmented huggingface dataset:
The molecule C[C@H]([C@@H](C(=O)NC1=CC2=CC=CC=C2C=C1)N)O is an L-threonine derivative that is the amide obtained by formal condensation of the carboxy group of L-threonine with the amino group of 2-naphthylamine. It has a role as a chromogenic compound. It is a N-(2-naphthyl)carboxamide, an amino acid amide and a L-threonine derivative.
The molecule COC1=CC=C(C=C1)CCCOC(CN2C=CN=C2)C3=CC=C(C=C3)OC.Cl is the hydrochloride salt of SKF-96365. It is a TRP channel blocker. It has a role as a TRP channel blocker, an apoptosis inducer, an autophagy inducer, a GABA antagonist, an antineoplastic agent, a calcium channel blocker and a platelet aggregation inhibitor. It contains a SKF-96365 free base(1+).
The molecule N1/C(/C(=C(C1=O)C=C)C)=C/C=2NC(=C(C2C)CCC(O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C([O-])=O)O)O)O)=O)CC=4NC(=C(C4CCC(=O)[O-])C)/C=C\5/NC(C(=C5C=C)C)=O N1/C(/C(=C(C1=O)C=C)C)=C/C=2NC(=C(C2C)CCC(O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C([O-])=O)O)O)O)=O)CC=4NC(=C(C4CCC(=O)[O-])C)/C=C\5/NC(C(=C5C=C)C)=O is A dicarboxylic acid dianion resulting from the deprotonation of the carboxy groups of (4E,15E)-bilirubin-IXalpha  C12-beta-D-glucosyluronic acid; major species at pH 7.3. It is also related to or classified as dicarboxylic acid dianion  . It is also related to or classified as carbohydrate acid derivative anion .
The molecule C1Oc2ccccc2C2Oc3ccccc3C12 C1Oc2ccccc2C2Oc3ccccc3C12 is the simplest member of the class of pterocarpans that is 6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene. It is also related to or classified as pterocarpans  .
The molecule CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC is hentriacontane. It has the role of antitubercular agent . It is also related to or classified as long-chain alkane  .
The molecule C12=CC=C(C=C1CN(C(N2C(=O)C)=O)NCC=3C=CC=NC3)C(C(F)(F)F)(C(F)(F)F)F C12=CC=C(C=C1CN(C(N2C(=O)C)=O)NCC=3C=CC=NC3)C(C(F)(F)F)(C(F)(F)F)F is A member of the class of quinazolines that is 3,4-dihydroquinazolin-2-one which is substituted at positions 1, 4, and 6 by acetyl, pyridin-3-ylmethyl, and perfluoroisopropyl groups, respectively. An insecticide used to control sucking and chewing pests by disturbing their coordination and ability to feed. It has the role of TRPV channel modulator . It has the role of insecticide . It has the role of agrochemical .   It is also related to or classified as organofluorine compound  . It is also related to or classified as acetamides , pyridines , quinazolines .
The molecule CC1(CC2=C(CO1)SC3=C2C(=N)N(C(=O)N3CC4=CC=C(C=C4)F)CC5=CC=CO5)C CC1(CC2=C(CO1)SC3=C2C(=N)N(C(=O)N3CC4=CC=C(C=C4)F)CC5=CC=CO5)C is 1-[(4-fluorophenyl)methyl]-3-(2-furanylmethyl)-4-imino-6,6-dimethyl-5,8-dihydropyrano[2,3]thieno[2,4-b]pyrimidin-2-one. It is also related to or classified as organic heterobicyclic compound , organonitrogen heterocyclic compound , organosulfur heterocyclic compound .
The molecule C[C@H](CC[C@H](O)CC([O-])=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O C[C@H](CC[C@H](O)CC([O-])=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O is conjugate base of bhas#10. It is also related to or classified as organic molecular entity .
The molecule C/C/1=C\\[C@]2(C=C([C@H](O2)[C@@H]3[C@@H]([C@H](C1)OC(=O)C(=C)C)C(=C)C(=O)O3)C)OC is a germacranolide that is the 2beta-methoxy-2-deethoxy derivative of phantomolin. Isolated from Elephantopus mollis, it exhibits antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a germacranolide, a gamma-lactone, an enoate ester and a cyclic ether.
The molecule CCCCC[C@H]1[C@H](O1)C[C@@H](/C=C/C=C\\C/C=C\\CCCC(=O)[O-])OO is a polyunsaturated fatty acid anion that is the conjugate base of (12S)-hydroperoxy-(14R,15S)-EET, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (12S)-hydroperoxy-(14R,15S)-epoxy-(5Z,8Z,10E)-icosatrienoic acid.
The molecule CCCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@@H]([C@@H](CN(C2=O)C)OC)C)C(=O)C3=NC=CN=C3)C CCCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@@H]([C@@H](CN(C2=O)C)OC)C)C(=O)C3=NC=CN=C3)C is N-[(4R,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[oxo(2-pyrazinyl)methyl]-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 [H]C(=CC(=O)C([O-])=O)c1sc2ccccc2c1O [H]C(=CC(=O)C([O-])=O)c1sc2ccccc2c1O is A 2-oxo monocarboxylic acid anion resulting from the deprotonation of the carboxy group of a 4-(3-hydroxy-1-benzothiophen-2-yl)-2-oxobut-3-enoic acid. Its functional parent is but-3-enoate . It is also related to or classified as 2-oxo monocarboxylic acid anion  . It is also related to or classified as 1-benzothiophenes .
The molecule O[C@H]1C[C@@H](O[C@@H]1COP([O-])([O-])=O)n1cnc2c1nc[nH]c2=O O[C@H]1C[C@@H](O[C@@H]1COP([O-])([O-])=O)n1cnc2c1nc[nH]c2=O is A 2'-deoxyribonucleoside 5'-monophosphate(2-) obtained by deprotonation of the phosphate OH groups of 2'-deoxyinosine 5'-monophosphate; major species at pH 7.3. It has the role of human metabolite . It is also related to or classified as purine 2'-deoxyribonucleoside 5'-phosphate(2-)  . It is also related to or classified as 2'-deoxynucleoside 5'-monophosphate(2-)  .
The molecule C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=CC(=C3)F)C(=O)N(C[C@H]1OC)C)C)CC4=C(C=CC(=C4)F)F C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=CC(=C3)F)C(=O)N(C[C@H]1OC)C)C)CC4=C(C=CC(=C4)F)F is N-[(4R,7S,8S)-5-[(2,5-difluorophenyl)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-fluorobenzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule N1(CCOCC1)C(=O)OC2=C(N=NC(=C2)Cl)OC3=C(C4CC4)C=CC=C3C N1(CCOCC1)C(=O)OC2=C(N=NC(=C2)Cl)OC3=C(C4CC4)C=CC=C3C is A member of the class of pyridazine that is 3-chloropyridazine which has been substituted at positions 5 and 6 by (morpholin-4-ylcarbonyl)oxy and 2-cyclopropyl-6-methylphenoxy groups, respectively. A selective herbicide used to control broad-leaved and grassy weeds in cereals and rice. It has the role of EC 2.5.1.117 (homogentisate solanesyltransferase) inhibitor . It has the role of herbicide . It has the role of agrochemical .   It is also related to or classified as organochlorine compound  . It is also related to or classified as carbamate ester , aromatic ether , pyridazines , morpholines , cyclopropanes .
The molecule CN1CC[C@@H]2CC[C@H]([C@@H](O2)COC3=C(C=CC=C3C(=O)N(C[C@@H](CC1=O)C4=CC=CC=C4)C)C#N)OC CN1CC[C@@H]2CC[C@H]([C@@H](O2)COC3=C(C=CC=C3C(=O)N(C[C@@H](CC1=O)C4=CC=CC=C4)C)C#N)OC is LSM-39319. 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)NC3=CC=C(C=C3)OC)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)OC)C(=O)N(C[C@H]1OC)C)C is 1-(4-methoxyphenyl)-3-[(4S,7R,8S)-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](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O C[C@H](CCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O is conjugate base of ascr#9-CoA. It is also related to or classified as organic molecular entity .
The molecule CC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCC(=O)CC(=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 is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (10Z,13Z,16Z,19Z)-3-oxodocosatetraenoic acid. It is a 3-oxo-fatty acyl-CoA, a long-chain fatty acyl-CoA and an unsaturated fatty acyl-CoA. It is a conjugate acid of a (10Z,13Z,16Z,19Z)-3-oxodocosatetraenoyl-CoA(4-).
The molecule COC1=CC(=CC(=C1OC)OC)CN=C=S is a member of the class of isothiocyanates in which the substituent attached to nitrogen is specified as 3,4,5-trimethoxybenzyl. It has a role as an EC 3.1.3.16 (phosphoprotein phosphatase) inhibitor. It is an isothiocyanate and a member of methoxybenzenes.
The molecule CC(C)CCCCCCCCC(CC(=O)OC1CN(C)C(C(O[C@@H]2O[C@H](CN)[C@@H](O)[C@H]2OS(O)(=O)=O)[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)C(=O)N(C)C1C(O)=O)OC(=O)CC(C)CC(O)=O CC(C)CCCCCCCCC(CC(=O)OC1CN(C)C(C(O[C@@H]2O[C@H](CN)[C@@H](O)[C@H]2OS(O)(=O)=O)[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)C(=O)N(C)C1C(O)=O)OC(=O)CC(C)CC(O)=O is Liposidomycin B. Its functional parent is tetracarboxylic acid . It is also related to or classified as organooxygen compound .
The molecule Nc1ccn([C@H]2C[C@H](O)[C@@H](COP(O)(O)=O)O2)c(=O)n1 Nc1ccn([C@H]2C[C@H](O)[C@@H](COP(O)(O)=O)O2)c(=O)n1 is A pyrimidine 2'-deoxyribonucleoside 5'-monophosphate having cytosine as the nucleobase. It has the role of mouse metabolite . It has the role of Escherichia coli metabolite . It is a conjugate acid of 2'-deoxycytosine 5'-monophosphate(2-) . It is also related to or classified as pyrimidine 2'-deoxyribonucleoside 5'-monophosphate , 2'-deoxycytidine phosphate .
The molecule C1(=O)O[Fe-3]2345OC6=C(C=C(C(=O)NCCC[NH2+]CCCCNC(CC1(CC(=O)NCCCC[NH2+]CCCNC(C7=CC(=C(C=C7)O2)O3)=O)O4)=O)C=C6)O5 C1(=O)O[Fe-3]2345OC6=C(C=C(C(=O)NCCC[NH2+]CCCCNC(CC1(CC(=O)NCCCC[NH2+]CCCNC(C7=CC(=C(C=C7)O2)O3)=O)O4)=O)C=C6)O5 is major species at pH 7.3. See https://pdb101.rcsb.org/learn/structural-biology-highlights/anthrax-stealth-siderophores for structure. It is also related to or classified as iron coordination entity .
The molecule C[C@H](CCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O C[C@H](CCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O is coA ester of ascr#9. It is also related to or classified as organic molecular entity .
The molecule [O-]P(=O)([O-])[O] is an inorganic radical anion, a phosphate ion and a divalent inorganic anion. It is a conjugate base of a hydroxidotrioxidophosphate(.1-).
The molecule C1=CC=C(C=C1)C2=C(OC(=N2)CCC(=O)O)C3=CC=CC=C3 is a monocarboxylic acid that is a propionic acid derivative having a 4,5-diphenyl-1,3-oxazol-2-yl substituent at position 3. It is non-steroidal anti-inflammatory drug commonly used to relieve the pain and inflammatory responses associated with osteoarthritis and rheumatoid arthritis. It has a role as a non-steroidal anti-inflammatory drug and an analgesic. It is a member of 1,3-oxazoles and a monocarboxylic acid. It derives from a propionic acid.
The molecule C[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1OC(=O)C=C2[C@@]11O[C@@H]1[C@H]1OC(=O)[C@]3(C)[C@H]1[C@]2(C)[C@@H]1O[C@@H]1[C@@H]3O C[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1OC(=O)C=C2[C@@]11O[C@@H]1[C@H]1OC(=O)[C@]3(C)[C@H]1[C@]2(C)[C@@H]1O[C@@H]1[C@@H]3O is Inumakilactone A glycoside. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .
The molecule C[C@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)C#N)OCC[C@@H]3CC[C@@H]([C@H](O3)CN(C1=O)C)OC)C)OC C[C@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)C#N)OCC[C@@H]3CC[C@@H]([C@H](O3)CN(C1=O)C)OC)C)OC is LSM-39324. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule CCOC(=O)C1=C(SC(=C1C)C(=O)OCC)NC(=O)CNCC2=CC=CC=N2 CCOC(=O)C1=C(SC(=C1C)C(=O)OCC)NC(=O)CNCC2=CC=CC=N2 is 3-methyl-5-[[1-oxo-2-(2-pyridinylmethylamino)ethyl]amino]thiophene-2,4-dicarboxylic acid diethyl ester. It is also related to or classified as amino acid amide .
The molecule O1C2=C(C=3N(C=4C(C(=O)C3C(O)=C2)=CC=CC4)C)C=C1C(=O)C O1C2=C(C=3N(C=4C(C(=O)C3C(O)=C2)=CC=CC4)C)C=C1C(=O)C is Hallacridone. Its functional parent is acridone . It is also related to or classified as acridines .
The molecule C(=O)([O-])C(CC(=O)NCCC[NH2+]CCCCNC(C1=CC=C(C(=C1)O)O)=O)(CC(=O)NCCC[NH2+]CCCCNC(C2=CC=C(C(=C2)O)O)=O)O C(=O)([O-])C(CC(=O)NCCC[NH2+]CCCCNC(C1=CC=C(C(=C1)O)O)=O)(CC(=O)NCCC[NH2+]CCCCNC(C2=CC=C(C(=C2)O)O)=O)O is major species at pH 7.3. It has the role of siderophore . It is also related to or classified as organic molecular entity .
The molecule CCCCC/C=C\\C/C=C\\CCCC/C=C\\CCCC(=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 is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (5Z,11Z,14Z)-icosatrienoic acid. It is an unsaturated fatty acyl-CoA and a long-chain fatty acyl-CoA. It is a conjugate acid of a (5Z,11Z,14Z)-icosatrienoyl-CoA(4-).
The molecule C[C@H](CCC(O)=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O C[C@H](CCC(O)=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O is an (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (4R)-4-hydroxypentanoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematodes Caenorhabditis elegans and Pristionchus pacificus. It has the role of Caenorhabditis elegans metabolite . Its functional parent is (4R)-4-hydroxypentanoic acid . It is a conjugate acid of ascr#9(1-) . It is also related to or classified as monocarboxylic acid , (omega-1)-hydroxy fatty acid ascaroside .
The molecule CCN1C=C(C(=O)C2=CC(=C(C(=C21)F)N3CCNC(C3)C)F)C(=O)O.Cl is the hydrochloride salt of lomefloxacin. It is administered by mouth to treat bacterial infections including bronchitis and urinary tract infections. It is also used topically as eye drops for the treatment of bacterial conjunctivitis, and as ear drops for the treatment of otitis externa and otitis media. It has a role as a photosensitizing agent, an antimicrobial agent and an antitubercular agent. It contains a lomefloxacin.
The molecule C1C[C@H]2C[C@@H]1[C@H]3[C@@H]2C(=O)N(C3=O)CCCCN4CCN(CC4)C5=NC=CC=N5 is a dicarboximide that is (3aR,4S,7R,7aS)-hexahydro-1H-4,7-methanoisoindole-1,3(2H)-dione which is substituted by a 4-[4-(pyrimidin-2-yl)piperazin-1-yl]butyl group at position 2. It is a potent and selective 5-HT1A receptor partial agonist (Ki = 27 nM). It has a role as an antidepressant and an anxiolytic drug. It is a N-alkylpiperazine, a N-arylpiperazine, a member of pyrimidines, a bridged compound and a dicarboximide. It is a conjugate base of a tandospirone(1+).
The molecule CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@@H](C)C[C@@H](C)C(=O)\C=C\[C@]1(C)O CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@@H](C)C[C@@H](C)C(=O)\C=C\[C@]1(C)O is an organic cation that is the conjugate acid of methymycin, obtained by protonation of the tertiary amino group; major species at pH 7.3. It is a conjugate acid of methymycin . It is also related to or classified as organic cation , ammonium ion derivative .
The molecule Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@@H](Cl)[C@@H]1Cl Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@@H](Cl)[C@@H]1Cl is the beta-isomer of hexachlorocyclohexane. It has the role of persistent organic pollutant . It is also related to or classified as hexachlorocyclohexane  . It is also related to or classified as organochlorine pesticide .
The molecule C=1(/C=C/2\NC(=O)C(=C2C=C)C)NC(=C(C1C)CCC(O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)[O-])O)O)O)=O)CC=4NC(/C=C/5\NC(C(=C5C)C=C)=O)=C(C4CCC(=O)[O-])C C=1(/C=C/2\NC(=O)C(=C2C=C)C)NC(=C(C1C)CCC(O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)[O-])O)O)O)=O)CC=4NC(/C=C/5\NC(C(=C5C)C=C)=O)=C(C4CCC(=O)[O-])C is major species at pH 7.3. It is also related to or classified as dicarboxylic acid dianion  . It is also related to or classified as carbohydrate acid derivative anion .
The molecule NC1=NC=NC2=C1N=CN2[C@H]1C[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O1 NC1=NC=NC2=C1N=CN2[C@H]1C[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O1 is A purine 2'-deoxyribonucleoside 5'-triphosphate having adenine as the nucleobase. It has the role of mouse metabolite . It has the role of Escherichia coli metabolite . It is a conjugate acid of dATP(3-) . It is also related to or classified as 2'-deoxyadenosine 5'-phosphate , purine 2'-deoxyribonucleoside 5'-triphosphate .
The molecule C[C@H](CCC([O-])=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O C[C@H](CCC([O-])=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O is A monocarboxylic acid anion that is conjugate base of ascr#9 resulting from the deprotonation of the carboxy group; Major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion  .
The molecule CC1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])O)O is the organophosphate oxoanion that is the tetraanion of TTP arising from deprotonation of the three triphosphate OH groups; major species at pH 7.3. It is a conjugate base of a TTP.
The molecule CCCCCCCCC1=CC=C(C=C1)CCC(CO)(CO)N is an aminodiol that consists of propane-1,3-diol having amino and 2-(4-octylphenyl)ethyl substituents at the 2-position. It is a sphingosine 1-phosphate receptor modulator used for the treatment of relapsing-remitting multiple sclerosis. A prodrug, fingolimod is phosphorylated by sphingosine kinase to active metabolite fingolimod-phosphate, a structural analogue of sphingosine 1-phosphate. It has a role as an immunosuppressive agent, a prodrug, an antineoplastic agent, a sphingosine-1-phosphate receptor agonist and a CB1 receptor antagonist. It is an aminodiol and a primary amino compound. It is a conjugate base of a fingolimod(1+).
The molecule CC(C)(C)c1ccc(CN2CCN(CC2)C(c2ccccc2)c2ccc(Cl)cc2)cc1 CC(C)(C)c1ccc(CN2CCN(CC2)C(c2ccccc2)c2ccc(Cl)cc2)cc1 is an N-alkylpiperazine carrying (4-chlorophenyl)(phenyl)methyl and 4-tert-butylbenzyl groups. It has the role of central nervous system depressant . It has the role of local anaesthetic . It has the role of histamine antagonist . It has the role of cholinergic antagonist . It has the role of antiemetic . It is also related to or classified as N-alkylpiperazine , monochlorobenzenes .
The molecule I[C@@H]1C=C[C@@H](O)[C@H]2[C@]1(O)C[C@@]34SSC(C5=C(O)C(OC)=C(OC)C=C5)[C@H](C(N3O2)=O)NC4=O I[C@@H]1C=C[C@@H](O)[C@H]2[C@]1(O)C[C@@]34SSC(C5=C(O)C(OC)=C(OC)C=C5)[C@H](C(N3O2)=O)NC4=O is Iododithiobrevamide. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .
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'-deoxycytidine phosphate that is the 2'- deoxy derivative of cytidine 5'-diphosphate (CDP). It has the role of Mycoplasma genitalium metabolite . It has the role of mouse metabolite . It has the role of Escherichia coli metabolite . It has the role of human metabolite . Its functional parent is CDP . It is a conjugate acid of dCDP(3-) . It is also related to or classified as pyrimidine 2'-deoxyribonucleoside 5'-diphosphate , 2'-deoxycytidine phosphate .
The molecule Cc1cc2Nc3c([nH]c(=O)[nH]c3=O)N(C[C@H](O)[C@H](O)[C@H](O)COP([O-])(=O)OP([O-])(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n3cnc4c(N)ncnc34)c2cc1C Cc1cc2Nc3c([nH]c(=O)[nH]c3=O)N(C[C@H](O)[C@H](O)[C@H](O)COP([O-])(=O)OP([O-])(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n3cnc4c(N)ncnc34)c2cc1C is the organophosphate oxoanion obtained by deprotonation of the diphosphate hydroxy groups of the reduced form of flavin adenine dinucleotide (FADH2). It has the role of Saccharomyces cerevisiae metabolite . It has the role of human metabolite . It is also related to or classified as organophosphate oxoanion .
The molecule C1CC(C1)CNC[C@H]2[C@H]([C@@H](N2C(=O)CC3=CN=CC=C3)CO)C4=CC=CC=C4 C1CC(C1)CNC[C@H]2[C@H]([C@@H](N2C(=O)CC3=CN=CC=C3)CO)C4=CC=CC=C4 is 1-[(2R,3R,4R)-2-[(cyclobutylmethylamino)methyl]-4-(hydroxymethyl)-3-phenyl-1-azetidinyl]-2-(3-pyridinyl)ethanone. It is also related to or classified as benzenes , ring assembly , azetidines .
The molecule CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O is an amino disaccharide consisting of an alpha-D-glucose residue having an N-acetyl-alpha-D-glucosaminyl residue attached at the 2-position. It is also related to or classified as amino disaccharide , glycosylglucose derivative .
The molecule C[C@H](CC\C=C\C(=O)Nc1ccc(cc1)C(O)=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O C[C@H](CC\C=C\C(=O)Nc1ccc(cc1)C(O)=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O is A carboxamide resulting from the formal condensation of the carboxy group of ascr#7 with the amino group of 4-aminobenzoic acid. A metabolite of the nematode Caenorhabditis elegans, it is dauer inducing and strongly male attracting. It has the role of pheromone . It has the role of Caenorhabditis elegans metabolite . Its functional parent is 4-aminobenzoic acid . Its functional parent is ascr#7 . It is a conjugate acid of ascr#8(1-) .  It is also related to or classified as carboxamide  . It is also related to or classified as monocarboxylic acid , (omega-1)-hydroxy fatty acid ascaroside .
The molecule C[C@]1(CC[C@H]2[C@]([C@@]13[C@H](O3)C(=O)O)(C(=O)C[C@@H]4[C@@]2([C@@H](OC4(C)C)CC(=O)O)CO)C)[C@H](C5=COC=C5)O is a limonoid, a dicarboxylic acid, a member of furans and an epoxide. It is a conjugate acid of a limonoate(2-).
The molecule C[C@H]1C(=O)[C@H]([C@H]([C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)NC(=O)C)O is a UDP-amino sugar having 2-acetamido-2,6-dideoxy-beta-L-lyxo-hex-4-ulose as the amino sugar component. It is an UDP-amino sugar and a secondary alpha-hydroxy ketone. It is a conjugate acid of an UDP-2-acetamido-2,6-dideoxy-beta-L-lyxo-hex-4-ulose(2-).
The molecule O1C(O)[C@H](OC([C@H](C)O)=O)[C@H](O)[C@H]1COP(OP(OC[C@@H]2[C@H]([C@H]([C@H](N3C4=NC=NC(=C4N=C3)N)O2)O)O)(=O)[O-])(=O)[O-] O1C(O)[C@H](OC([C@H](C)O)=O)[C@H](O)[C@H]1COP(OP(OC[C@@H]2[C@H]([C@H]([C@H](N3C4=NC=NC(=C4N=C3)N)O2)O)O)(=O)[O-])(=O)[O-] is major microspecies at pH 7.3. Its functional parent is (S)-lactate . Its functional parent is ADP-D-ribose(2-) . It is also related to or classified as O-acyl-ADP-D-ribose(2-)  .