mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3=NOC(=C3)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)C4CC4</smiles> is N-[(4R,7S,8R)-5-[cyclopropyl(oxo)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]-5-methyl-3-isoxazolecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>N[C@@H](CC1=C[NH+]c2ccccc12)C(O)=O</smiles> is L-tryptophanyl radical cation. Its functional parent is L-tryptophan. It is a conjugate acid of L-tryptophanyl radical. It is also related to or classified as tryptophanyl radical cation .
The molecule <smiles>C(NC1=C(C=C(C=C1)Cl)OS(=O)(=O)O)(NC2=CC=C(C(=C2)Cl)Cl)=O</smiles> is A phenylurea that is urea substituted by 4-chloro-2-sulfooxyphenyl and 3,4-dichlorophenyl groups at positions 1 and 3 respectively. A metabolite of triclocarban.  It is also related to or classified as dichlorobenzene . It is also related to or classified as phenylureas, monochlorobenzenes.
The molecule <smiles>CCCCCCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCOP(O)(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A fully saturated beta-D-mannose polyisoprenoid phosphoglycolipid (C27 chain-length) obtained from Mycobacterium tuberculosis.  It is also related to or classified as glycophospholipid . It is also related to or classified as mannose phosphate.
The molecule <smiles>C[C@H](CCCC[C@@H](O)CC(O)=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> is an (omega-1)-hydroxy fatty acid ascaroside that is ascr#10 in which the pro-R hydrogen that is beta to the carboxy group is replaced by a hydroxy group. It is a metabolite of the nematode Caenorhabditis elegans as well as the sour paste nematode, Panagrellus redivivus. It has the role of Caenorhabditis elegans metabolite. Its functional parent is ascr#10. Its functional parent is (3R,8R)-3,8-dihydroxynonanoic acid. It is a conjugate acid of bhas#10(1-). It is also related to or classified as monocarboxylic acid, 3-hydroxy carboxylic acid, (omega-1)-hydroxy fatty acid ascaroside.
The molecule <smiles>C1=CC(=CC=C1/C=C\\C(=O)NCCCC[NH+]=C(N)N)O</smiles> is a p-coumaroylagmatine(1+) in which the double bond of the coumaroyl component has Z-geochemistry. It is a conjugate base of a (Z)-p-coumaroylagmatine.
The molecule <smiles>CC1(C(C(C2=C(O1)C=C(C3=C2O[C@@H]4COC5=CC(=C(C=C5[C@@]4(C3=O)O)OC)OC)O)OC)O)C</smiles> is a member of the class of rotenones that is 4',5'-dihydrotephrosin substituted by hydroxy groups at positions 11 and 5' and a methoxy group at position 4'. It is isolated from the stems of Tephrosia toxicaria and exhibits antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is an organic heteropentacyclic compound, an aromatic ether, a cyclic ketone, a tertiary alcohol, a secondary alcohol, a member of rotenones and a tertiary alpha-hydroxy ketone. It derives from a tephrosin.
The molecule <smiles>C1(=CC(=CC=C1)F)C([H])=O</smiles> is A member of the class of benzaldehydes that is benzaldehyde substituted by a fluoro group at position 3.  It is also related to or classified as monofluorobenzenes . It is also related to or classified as benzaldehydes.
The molecule <smiles>C(NC1=C(C=C(C=C1)Cl)O)(NC2=CC=C(C(=C2)Cl)Cl)=O</smiles> is A phenylurea that is urea substituted by 4-chloro-2-hydroxyphenyl and 3,4-dichlorophenyl groups at positions 1 and 3 respectively. A metabolite of triclocarban.  It is also related to or classified as dichlorobenzene . It is also related to or classified as phenylureas, monochlorobenzenes.
The molecule <smiles>[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@H](C[C@@H](O)[C@@]21[H])C(C)=O</smiles> is progesterone in which the hydrogen at the 15beta position is substituted by a hydroxy group. Its functional parent is progesterone.   It is also related to or classified as 3-oxo-Delta(4) steroid . It is also related to or classified as 20-oxo steroid, 15beta-hydroxy steroid.
The molecule <smiles>C[C@H](CCCC[C@@H](O)CC([O-])=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> is conjugate base of bhas#10. It is also related to or classified as organic molecular entity.
The molecule <smiles>C[C@H]([C@@H](C(=O)NC1=CC2=CC=CC=C2C=C1)N)O</smiles> 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 <smiles>COC1=CC=C(C=C1)CCCOC(CN2C=CN=C2)C3=CC=C(C=C3)OC.Cl</smiles> 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 <smiles>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</smiles> 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 <smiles>C1Oc2ccccc2C2Oc3ccccc3C12</smiles> 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 <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC</smiles> is hentriacontane. It has the role of antitubercular agent. It is also related to or classified as long-chain alkane .
The molecule <smiles>C12=CC=C(C=C1CN(C(N2C(=O)C)=O)NCC=3C=CC=NC3)C(C(F)(F)F)(C(F)(F)F)F</smiles> 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 <smiles>CC1(CC2=C(CO1)SC3=C2C(=N)N(C(=O)N3CC4=CC=C(C=C4)F)CC5=CC=CO5)C</smiles> 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 <smiles>C[C@H](CC[C@H](O)CC([O-])=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> is conjugate base of bhas#10. It is also related to or classified as organic molecular entity.
The molecule <smiles>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</smiles> 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 <smiles>CCCCC[C@H]1[C@H](O1)C[C@@H](/C=C/C=C\\C/C=C\\CCCC(=O)[O-])OO</smiles> 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 <smiles>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</smiles> 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 <smiles>[H]C(=CC(=O)C([O-])=O)c1sc2ccccc2c1O</smiles> 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 <smiles>O[C@H]1C[C@@H](O[C@@H]1COP([O-])([O-])=O)n1cnc2c1nc[nH]c2=O</smiles> 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 <smiles>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</smiles> 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 <smiles>N1(CCOCC1)C(=O)OC2=C(N=NC(=C2)Cl)OC3=C(C4CC4)C=CC=C3C</smiles> 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 <smiles>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</smiles> is LSM-39319. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>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</smiles> 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 <smiles>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</smiles> is conjugate base of ascr#9-CoA. It is also related to or classified as organic molecular entity.
The molecule <smiles>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</smiles> 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 <smiles>COC1=CC(=CC(=C1OC)OC)CN=C=S</smiles> 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 <smiles>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</smiles> is Liposidomycin B. Its functional parent is tetracarboxylic acid. It is also related to or classified as organooxygen compound.
The molecule <smiles>Nc1ccn([C@H]2C[C@H](O)[C@@H](COP(O)(O)=O)O2)c(=O)n1</smiles> 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 <smiles>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</smiles> 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 <smiles>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</smiles> is coA ester of ascr#9. It is also related to or classified as organic molecular entity.
The molecule <smiles>[O-]P(=O)([O-])[O]</smiles> is an inorganic radical anion, a phosphate ion and a divalent inorganic anion. It is a conjugate base of a hydroxidotrioxidophosphate(.1-).
The molecule <smiles>C1=CC=C(C=C1)C2=C(OC(=N2)CCC(=O)O)C3=CC=CC=C3</smiles> 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 <smiles>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</smiles> is Inumakilactone A glycoside. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>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</smiles> is LSM-39324. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCOC(=O)C1=C(SC(=C1C)C(=O)OCC)NC(=O)CNCC2=CC=CC=N2</smiles> 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 <smiles>O1C2=C(C=3N(C=4C(C(=O)C3C(O)=C2)=CC=CC4)C)C=C1C(=O)C</smiles> is Hallacridone. Its functional parent is acridone. It is also related to or classified as acridines.
The molecule <smiles>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</smiles> 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 <smiles>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</smiles> 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 <smiles>C[C@H](CCC(O)=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> 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 <smiles>CCN1C=C(C(=O)C2=CC(=C(C(=C21)F)N3CCNC(C3)C)F)C(=O)O.Cl</smiles> 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 <smiles>C1C[C@H]2C[C@@H]1[C@H]3[C@@H]2C(=O)N(C3=O)CCCCN4CCN(CC4)C5=NC=CC=N5</smiles> 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 <smiles>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</smiles> 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 <smiles>Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@@H](Cl)[C@@H]1Cl</smiles> 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 <smiles>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</smiles> 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 <smiles>NC1=NC=NC2=C1N=CN2[C@H]1C[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O1</smiles> 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 <smiles>C[C@H](CCC([O-])=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> 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 <smiles>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</smiles> 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 <smiles>CCCCCCCCC1=CC=C(C=C1)CCC(CO)(CO)N</smiles> 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 <smiles>CC(C)(C)c1ccc(CN2CCN(CC2)C(c2ccccc2)c2ccc(Cl)cc2)cc1</smiles> 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 <smiles>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</smiles> is Iododithiobrevamide. It is also related to or classified as phenols . It is also related to or classified as methoxybenzenes.
The molecule <smiles>Nc1ccn([C@H]2C[C@H](O)[C@@H](COP(O)(=O)OP(O)(O)=O)O2)c(=O)n1</smiles> 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 <smiles>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</smiles> 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 <smiles>C1CC(C1)CNC[C@H]2[C@H]([C@@H](N2C(=O)CC3=CN=CC=C3)CO)C4=CC=CC=C4</smiles> 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 <smiles>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</smiles> 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 <smiles>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</smiles> 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 <smiles>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</smiles> is a limonoid, a dicarboxylic acid, a member of furans and an epoxide. It is a conjugate acid of a limonoate(2-).
The molecule <smiles>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</smiles> 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 <smiles>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-]</smiles> 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-) .