mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C1[C@H]2[C@@H]([C@H](O[C@@H]1C2)/C=C/[C@H](CCC(CC)O)O)C/C=C\CCCC(O)=O</smiles> is A member of the class of thromboxanes that is carbocyclic thromboxane A2 carrying an additional hydroxy substituent at position 18. Its functional parent is carbocyclic thromboxane A2. It is a conjugate acid of 18-hydroxycarbocyclic thromboxane A2(1-). It is also related to or classified as secondary allylic alcohol . It is also related to or classified as diol . It is also related to or classified as thromboxane . It is also related to or classified as hydroxy monocarboxylic acid, bridged compound, cyclic ether.
The molecule <smiles>S(=O)(=O)(O)C1=C(O)C(O)=CC=C1C(=O)NCCCNCCCCNC(=O)C[C@@](O)(C(=O)O)CC(=O)NCCCNCCCNC(=O)C2=CC(O)=C(O)C=C2</smiles> is Petrobactin sulfonate. It is also related to or classified as organosulfur compound, sulfonic acid derivative.
The molecule <smiles>O1[C@@H](OC=2C=3C[C@@H](O)[C@@H](OC3C=C(O)C2)C4=CC(O)=C(O)C=C4)[C@H](O)[C@@H](O)[C@H](O)[C@H]1C(O)=O</smiles> is catechin 5-glucuronide. Its functional parent is (-)-catechin. It is also related to or classified as beta-D-glucosiduronic acid, hydroxyflavonoid.
The molecule <smiles>CC1=CC=CC=C1C(=O)NC1=CC(C)=C(C=C1)C(=O)N1CCCC(O)C2=CC(Cl)=CC=C12</smiles> is A member of the class of benzazepines that is 2,3,4,5-tetrahydro-1H-1-benzazepine substituted by 2-methyl-4-(2-methylbenzamido)benzoyl, hydroxy, and chloro groups at positions 1, 5, and 7, respectively. 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 benzazepine . It is also related to or classified as secondary alcohol . It is also related to or classified as organochlorine compound . It is also related to or classified as benzamides, toluenes.
The molecule <smiles>C[C@H]1[C@@H]2[C@H](N(C=[N+]2C3=C(N1)N=C(NC3=O)N)C4=CC=C(C=C4)C[C@@H]([C@@H]([C@@H](CO[C@@H]5[C@@H]([C@@H]([C@H](O5)COP(=O)(O)O[C@@H](CCC(=O)O)C(=O)O)O)O)O)O)O)C</smiles> is a tetrahydromethanopterin having a methanylylidene joined to the nitrogens at the 5- and 10-positions. It is a conjugate acid of a 5,10-(methanylylidene)tetrahydromethanopterin(2-).
The molecule <smiles>O([C@H]1[C@@H](O)[C@@H](O[C@H]([C@@H]1O)C)OC[C@H]2O[C@@H](OC3=C(OC=4C(C3=O)=C(O)C=C(O)C4)C5=CC=C(O)C=C5)[C@H](O)[C@@H](O)[C@H]2O)[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O)CO</smiles> is Faralateroside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>C1=C(C(=CC(=C1O)O)O)CC(=O)O</smiles> is a benzenetriol that is phenylacetic acid carrying three hydroxy substituents at positions 2, 4 and 5. It has a role as a human urinary metabolite and a human xenobiotic metabolite. It is a benzenetriol and a member of phenylacetic acids. It is a conjugate acid of a 2,4,5-trihydroxyphenylacetate.
The molecule <smiles>CN1[C@@H]2CC[C@H](O[C@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4=CC=CC=C4F)CC(=O)OC</smiles> is 2-[(2S,4aR,12aR)-8-[[(2-fluorophenyl)-oxomethyl]amino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetic acid methyl ester. It is also related to or classified as organohalogen compound . It is also related to or classified as carbonyl compound.
The molecule <smiles>C1CNC(=O)[C@@H]1C[C@@H](C=O)NC(=O)[C@H](CC2=CC(=CC=C2)F)NC(=O)C3=CC4=CC=CC=C4N3</smiles> is a secondary carboxamide resulting from the formal condensation of the carboxy group of 1H-indole-2-carboxylic acid with the primary amino group of 3-fluoro-N-{(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-phenylalaninamide. It is an inhibitor of SARS coronavirus main proteinase and inhibits SARS-CoV-2 replication in cell culture (EC50 = 0.72 muM). It has a role as an EC 3.4.22.69 (SARS coronavirus main proteinase) inhibitor and an anticoronaviral agent. It is a secondary carboxamide, a member of pyrrolidin-2-ones, an oligopeptide, an indolecarboxamide, an aldehyde and a member of monofluorobenzenes.
The molecule <smiles>NC(=N)NCCCCC(O)=O</smiles> is delta-Guanidinovaleric acid. Its functional parent is delta-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C1[C@H]2[C@@H]([C@H](O[C@@H]1C2)/C=C/[C@H](CCCC(C)O)O)C/C=C\CCCC(=O)O</smiles> is A member of the class of thromboxanes that is carbocyclic thromboxane A2 carrying an additional hydroxy substituent at position 19. Its functional parent is carbocyclic thromboxane A2. It is a conjugate acid of 19-hydroxycarbocyclic thromboxane A2(1-). It is also related to or classified as secondary allylic alcohol . It is also related to or classified as diol . It is also related to or classified as thromboxane . It is also related to or classified as hydroxy monocarboxylic acid, bridged compound, cyclic ether.
The molecule <smiles>[H]C(Cl)(Cl)Cl</smiles> is A one-carbon compound that is methane in which three of the hydrogens are replaced by chlorines. It has the role of central nervous system drug. It has the role of inhalation anaesthetic. It has the role of non-polar solvent. It has the role of carcinogenic agent. It has the role of refrigerant. It is also related to or classified as chloromethanes, one-carbon compound.
The molecule <smiles>C/C(=C/N)/C(=O)OO</smiles> is the peracid of aminoacrylic acid where the acidic -OH group has been replaced by an -OOH group. It is a peroxy acid and a primary amino compound. It derives from a (Z)-3-amino-2-methylacrylic acid.
The molecule <smiles>O[C@@H]1[C@@H](COP(O)(O)=O)O[C@H]([C@@H]1O)n1c(cc(=O)[nH]c1=O)C(O)=O</smiles> is A pyrimidine ribonucleoside 5'-monophosphate having 6-carboxyuracil as the nucleobase. It has the role of mouse metabolite. It has the role of Escherichia coli metabolite. It has the role of human metabolite. It is a conjugate acid of orotidine 5'-phosphate(3-). It is also related to or classified as pyrimidine ribonucleoside 5'-monophosphate.
The molecule <smiles>COCCOCCOCCOCCO[Si](C)(C)C</smiles> is a polyether that is tetraethylene glycol in which the terminal hydroxy hydrogens are replaced by methyl and trimethylsilyl groups. It is a silyl ether and a polyether. It derives from a tetraethylene glycol.
The molecule <smiles>C1[C@H]2[C@@H]([C@H](O[C@@H]1C2)/C=C/[C@H](CCCCC)O)C/C=C\CCCC(=O)O</smiles> is A member of the class of thromboxanes that is thromboxane A2 in which the bridging oxygen has been replaced by a methylene group. It has the role of thromboxane A2 agonist. It has the role of vasoconstrictor agent. Its functional parent is thromboxane A2. It is a conjugate acid of carbocyclic thromboxane A2(1-). It is also related to or classified as secondary allylic alcohol . It is also related to or classified as thromboxane . It is also related to or classified as hydroxy monocarboxylic acid, bridged compound, cyclic ether.
The molecule <smiles>NC(=N)S\C=C/C(O)=O</smiles> is an imidothiocarbamic ester that is (2Z)-prop-2-enoic acid with a carbamimidoylsulfanyl group at position 3. It has the role of metabolite. It is also related to or classified as monocarboxylic acid, imidothiocarbamic ester.
The molecule <smiles>O=C1C(C(CC1)CC(O)=O)CCCCC</smiles> is 9,10-Dihydrojasmonic acid. Its functional parent is jasmonic acid. It is also related to or classified as Jasmonate derivatives.
The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3CC3)C(=O)N(C[C@H]1OC)C)C)CC4CCOCC4</smiles> is N-[(5S,6R,9S)-5-methoxy-3,6,9-trimethyl-8-(4-oxanylmethyl)-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[H][C@@]12C[C@@]1(C[C@H](O)[C@H]2CO)n1cc(C)c(=O)[nH]c1=O</smiles> is A carbobicyclic compound that is bicyclo[3.1.0]hexane which is substituted at the 1-pro-S, 3-pro-S, and 4-pro-R positions by thymin-1-yl, hydroxy, and hydroxymethyl groups, respectively. Its functional parent is thymine. It is also related to or classified as primary alcohol . It is also related to or classified as secondary alcohol . It is also related to or classified as carbobicyclic compound, C-glycosyl pyrimidine, pyrimidone.
The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=CC=3OC(=O)C=CC3C=C2)CO</smiles> is skimmin.  It is also related to or classified as glycoside . It is also related to or classified as coumarins.
The molecule <smiles>CC(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)[C@H](C(=O)NCCC(=O)NCCSC(=O)CCCCCCC/C=C\\CCCCCCCCO)O</smiles> is an omega-hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 18-hydroxyoleic acid. It is an omega-hydroxy fatty acyl-CoA, a long-chain fatty acyl-CoA, an unsaturated fatty acyl-CoA and a monounsaturated fatty acyl-CoA. It derives from an oleic acid. It is a conjugate acid of a 18-hydroxyoleoyl-CoA(4-).
The molecule <smiles>C[C@@H]1CN[C@@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC=CC=C3F)C(=O)N(C[C@@H]1OC)C)C</smiles> is 1-(2-fluorophenyl)-3-[(5R,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-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>CC1(C(=O)N(C(=O)O1)NC2=CC=CC=C2)C3=CC=C(C=C3)OC4=CC=CC=C4</smiles> is a member of the class of oxazolidinones that is 1,3-oxazolidine-2,4-dione in which the hydrogen attached to the nitrogen is substituted by a phenylamino group and the hydrogens at position 5 are substituted by methyl and 4-phenoxyphenyl groups. It is an aromatic ether, a carbohydrazide and an oxazolidinone.
The molecule <smiles>C1CC2=C(CC1)C(N(C2=O)C3=C(C=C(C(=C3)O[C@@H](C)C#C)Cl)F)=O</smiles> is A 2-[5-(but-3-yn-2-yloxy)-4-chloro-2-fluorophenyl]-4,5,6,7-tetrahydro-1H-isoindole-1,3(2H)-dione that has S configuration. It is also related to or classified as 2-[5-(but-3-yn-2-yloxy)-4-chloro-2-fluorophenyl]-4,5,6,7-tetrahydro-1H-isoindole-1,3(2H)-dione .
The molecule <smiles>COc1cc(CCCO)ccc1O</smiles> is A member of class of phenols that is 2-methoxyphenol substituted by a 3-hydroxypropyl group at position 4. It has the role of plant metabolite. It is also related to or classified as primary alcohol . It is also related to or classified as eugenol .
The molecule <smiles>O=C(O)[C@@]1(O)[C@@]2(O[C@](CCCC(OC(=O)C)C(C/C=C/C3=CC=CC=C3)C)(O[C@@H]1C(=O)O)[C@@H]([C@H]2OC(=O)CCCCCCCCC)O)C(=O)O</smiles> is Zaragozic acid D2. Its functional parent is hexacarboxylic acid. It is also related to or classified as organooxygen compound.
The molecule <smiles>[H][C@@]12CC[C@H](O)[C@H](C(=O)OC)[C@@]1([H])C[C@]1([H])N(CCc3c1[nH]c1ccccc31)C2</smiles> is an indole alkaloid with alpha2-adrenoceptor antagonist activity. It is produced by Corynanthe johimbe and Rauwolfia serpentina. It has the role of dopamine receptor D2 antagonist. It has the role of alpha-adrenergic antagonist. It has the role of serotonergic antagonist. Its functional parent is yohimbic acid. It is also related to or classified as methyl 17-hydroxy-20xi-yohimban-16-carboxylate .
The molecule <smiles>O(C1=CC(=CC(OC)=C1)C(=O)NCC(O)=O)C</smiles> is 2-{[(3,5-dimethoxyphenyl)(hydroxy)methylidene]amino}acetic acid. Its functional parent is N-benzoylglycine. It is also related to or classified as N-acylglycine .
The molecule <smiles>COC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)OC)O</smiles> is a monosaccharide derivative that is beta-D-glucose in which the hydroxy groups at C-3 and C-6 are methylated. It derives from a beta-D-glucose.
The molecule <smiles>[O-]Cl(=O)(=O)=O.CCNc1cc2oc3cc(=[NH+]CC)c(C)cc3c(CCC(=O)NCCN3C(=O)C=CC3=O)c2cc1C</smiles> is ATTO 520-4. Its functional parent is ATTO 520-2. It is also related to or classified as dicarboximide .
The molecule <smiles>CCOC(=O)N1C=CN(C1=S)C</smiles> is a member of the class of imidazoles that is methimazole in which the nitrogen bearing a hydrogen is converted into its ethoxycarbonyl derivative. A prodrug for methimazol, carbimazole is used for the treatment of hyperthyroidism. It has a role as a prodrug and an antithyroid drug. It is a carbamate ester and a member of 1,3-dihydroimidazole-2-thiones.
The molecule <smiles>C1CC2=C(CC1)C(N(C2=O)C3=C(C=C(C(=C3)O[C@H](C)C#C)Cl)F)=O</smiles> is A 2-[5-(but-3-yn-2-yloxy)-4-chloro-2-fluorophenyl]-4,5,6,7-tetrahydro-1H-isoindole-1,3(2H)-dione that has R configuration. It is also related to or classified as 2-[5-(but-3-yn-2-yloxy)-4-chloro-2-fluorophenyl]-4,5,6,7-tetrahydro-1H-isoindole-1,3(2H)-dione .
The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC(=CC=C3)F)C(=O)N(C[C@H]1OC)C)C)C</smiles> is 1-(3-fluorophenyl)-3-[(4R,7S,8S)-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]urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>O[Si](c1ccccc1)(c1ccccc1)c1ccccc1</smiles> is an organosilanol in which silicon is bonded to a single hydroxy function and to three phenyl groups. It is also related to or classified as organosilanol.
The molecule <smiles>CC(C)NC[C@H]1[C@H]([C@H](N1C(=O)NC(C)C)CO)C2=CC=C(C=C2)C3=CCCCC3</smiles> is (2S,3R,4R)-3-[4-(1-cyclohexenyl)phenyl]-2-(hydroxymethyl)-N-propan-2-yl-4-[(propan-2-ylamino)methyl]-1-azetidinecarboxamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>[Al+3]</smiles> is an aluminium cation that has a charge of +3. It is also related to or classified as monoatomic trication . It is also related to or classified as monoatomic aluminium, aluminium cation.
The molecule <smiles>C1CC=C(C1)C2=CC=C(C=C2)[C@@H]3[C@@H]4CN(CC(=O)N4[C@H]3CO)S(=O)(=O)C5=CC=CC(=C5)F</smiles> is (6R,7R,8R)-7-[4-(1-cyclopentenyl)phenyl]-4-(3-fluorophenyl)sulfonyl-8-(hydroxymethyl)-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C1=CC(=CC(=C1)OS(=O)(=O)O)CCC(=O)O</smiles> is a monocarboxylic acid that is propionic acid carrying a 3-sulfooxyphenyl substituent at C-3. It has a role as a metabolite. It is an aryl sulfate and a monocarboxylic acid. It derives from a propionic acid. It is a conjugate acid of a 3-(3-sulfooxyphenyl)propanoic acid anion and a 3-(3-sulfooxyphenyl)propanoate(2-).
The molecule <smiles>O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1OP(=O)([O-])[O-])CC(=O)CCCCCC=CCC=CCC=CCC</smiles> is 3-oxo-(9Z,12Z,15Z)-octadecatrienoyl-CoA(4-). It is also related to or classified as long-chain 3-oxo-fatty acyl-CoA(4-) . It is also related to or classified as polyunsaturated fatty acyl-CoA(4-) .
The molecule <smiles>CC/C=C/CC(CC)C=C</smiles> is an alkadiene that is 1,5-octadiene substituted by an ethyl group at position 3. It has a role as a metabolite.
The molecule <smiles>C1CC2=C(CC1)C(N(C2=O)C3=C(C=C(C(=C3)OC(C)C#C)Cl)F)=O</smiles> is A dicarboximide that is 4,5,6,7-tetrahydro-1H-isoindole-1,3(2H)-dione in which the nitrogen has been substituted by a 5-(but-3-yn-2-yloxy)-4-chloro-2-fluorophenyl group. It is also related to or classified as pyrroline . It is also related to or classified as dicarboximide .  It is also related to or classified as terminal acetylenic compound .  It is also related to or classified as monofluorobenzenes . It is also related to or classified as aromatic ether, monochlorobenzenes.
The molecule <smiles>[V+3]</smiles> is vanadium(3+). It is also related to or classified as monoatomic trication . It is also related to or classified as vanadium cation.
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)C)C</smiles> is N-[(4S,7R,8S)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-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>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)C)[C@@H](C)CO)C)CN(C)CC4CCCCC4</smiles> is N-[(3R,9R,10S)-9-[[cyclohexylmethyl(methyl)amino]methyl]-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-16-yl]-4-methylbenzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(C)=CCC/C(/C)=C/CCC([C@@]1([C@]2([C@H](CC[C@]2([C@@]3(CC[C@]13[H])C)[H])C)[H])[H])=C</smiles> is A sesterterpene that is produced by a multifunctional terpene synthase from Streptomyces xinghaiensis. It has the role of bacterial metabolite. It is also related to or classified as sesterterpene . It is also related to or classified as organic tricyclic compound.
The molecule <smiles>C[C@@H]1C[C@@H]([C@@]2([C@@H]([C@@]1(C)[C@@H]3C[C@H]4CCO[C@H]4O3)CC[C@@H]([C@]25CO5)OC(=O)C(C)C)COC(=O)C)OC(=O)C</smiles> is a diterpenoid isolated from the aerial parts of Ajuga bracteosa and has been shown to exhibit antifeedant activity. It has a role as a plant metabolite and an antifeedant. It is a furofuran, an acetate ester, a diterpenoid, a spiro-epoxide and a cyclic acetal.
The molecule <smiles>C=C(C=O)[C@H]1C[C@@H]([C@@]2([C@H]1[C@H](OC2)O)O)OC(=O)/C=C\\C3=CC=C(C=C3)O</smiles> is an iridoid monoterpenoid that is hexahydro-1H-cyclopenta[c]furan substituted by hydroxy groups at positions 1 and 3a, a 3-oxopropen-2yl group at position 6 and a cis-4-coumaroyloxy moiety at position 4 (the 1S,3aS,4S,6S,6aS stereoisomer). Isolated from the leaves of Viburnum luzonicum, it exhibits antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is an aldehyde, a cinnamate ester, a cyclic ether, an iridoid monoterpenoid, an organic heterobicyclic compound, a secondary alcohol, a tertiary alcohol and a member of phenols. It derives from a cis-4-coumaric acid.
The molecule <smiles>C1CCC(=CC1)C2=CC=C(C=C2)[C@@H]3[C@@H]4CNCC(=O)N4[C@H]3CO</smiles> is (6R,7R,8R)-7-[4-(1-cyclohexenyl)phenyl]-8-(hydroxymethyl)-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C(\C=1N=CNC1)=C/C(=O)O</smiles> is A urocanic acid in which the double bond of the carboxyethene moiety has E configuration. It has the role of human metabolite. It is a conjugate acid of trans-urocanate. It is also related to or classified as urocanic acid .
The molecule <smiles>CC(C1CC=C([C@]12CCC3(C4CCC(C4C23)C)C)C)C</smiles> is A diterpene that is produced as a minor product by a diterpene synthase from Aspergillus luchuensis. It has the role of fungal metabolite. It is also related to or classified as diterpene . It is also related to or classified as polycyclic olefin, tetracyclic diterpenoid.
The molecule <smiles>C1=NC(=C(N1C=O)N)C#N</smiles> is an aminoimidazole that is 5-amino-1H-imidazole which is substituted at positions 1 and 4 by formyl and cyano groups, respectively. It is a N-acylimidazole, an aminoimidazole, a nitrile and a primary amino compound.
The molecule <smiles>CC(C)C(=O)OCCC1=CC=CC=C1</smiles> is a carboxylic ester obtained by the formal condensation of 2-phenylethanol with isobutyric acid. It has a role as a metabolite. It derives from a 2-phenylethanol and an isobutyric acid.
The molecule <smiles>CCN1c2cc3Oc4cc5=[N+](CC)C(C)(C)C=C(C)c5cc4=C(c3cc2C(C)=CC1(C)C)c1ccc(cc1C(O)=O)C(O)=O</smiles> is the meta-isomer of ATTO 590 cation. It has the role of fluorochrome. It is also related to or classified as organic cation, dicarboxylic acid, xanthene dye, organic heteropentacyclic compound.
The molecule <smiles>C(CCCCCCCC[C@H]([C@H]([C@H](COP(O[C@H]1[C@@H]([C@H]([C@@H]([C@H]([C@H]1O)O)O)O)O)(=O)[O-])NC(=O)C(CCCCCCCCCCCCCCCCCCCCCCCC)O)O)O)CCCCC</smiles> is an inositol-1-phospho-N-(2-hydroxyhexacosanoyl)phytosphingoid(1-) in which the sphingoid base portion contains 18 carbons. It is also related to or classified as inositol-1-phospho-N-(2-hydroxyhexacosanoyl)phytosphingoid(1-) .
The molecule <smiles>ClC1=C2OC(=O)C(NC(=O)C3=CC(OC)=C(O)C=C3)=C(C2=CC=C1OC4OC(C(OC)C(C4O)OC(=O)C=5NC(C)=CC5)(C)C)O</smiles> is Vanillobiocin.  It is also related to or classified as glycoside . It is also related to or classified as coumarins.
The molecule <smiles>[H]C(=C([H])c1c[nH]cn1)C([O-])=O</smiles> is an monocarboxylic acid anion that is the conjugate base of urocanic acid. It has the role of human metabolite. It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>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)C(=O)NC(C)C</smiles> is (5R,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-14-[[oxo-(propan-2-ylamino)methyl]amino]-N-propan-2-yl-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-8-carboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>ClC(CCCCCCC)C(O)CC#CC#CC(O)C=C</smiles> is 10-Chloro-1-heptadecene-4,6-diyne-3,9-diol. It is also related to or classified as alcohol . It is also related to or classified as organochlorine compound .
The molecule <smiles>CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)NC(=O)C)O[C@H]4[C@H]([C@H](O[C@H]([C@@H]4O)O[C@@H]5[C@H](O[C@H]([C@@H]([C@H]5O)NC(=O)C)O[C@H]6[C@H]([C@H](O[C@H]([C@@H]6O)O[C@@H]7[C@H](O[C@H]([C@@H]([C@H]7O)NC(=O)C)O[C@H]8[C@H]([C@@H]([C@H](O[C@@H]8OC[C@@H]9[C@H]([C@@H]([C@@H]([C@@H](O9)O[C@@H]1[C@H](O[C@H]([C@@H]([C@H]1O)NC(=O)C)O[C@@H]1[C@H](OC([C@@H]([C@H]1O)NC(=O)C)O)CO)CO)O)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@@]1(C[C@@H]([C@H]([C@@H](O1)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O)NC(=O)C)O)O)NC(=O)C)O)O)NC(=O)C)O)CO)O)O)CO)CO)O)CO)CO)O)CO)CO)O)O</smiles> is a branched amino oligosaccharide that is an nonadecasaccharide derivative consisting of a linear trisaccharide of beta-D-mannose and two N-acetyl-beta-D-glucosamine residues all linked in sequence (1->4), to the mannosyl residue of which are linked linked (1->3) and (1->6) two N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl linear octasaccharide units. It is an amino oligosaccharide and a glucosamine oligosaccharide.
The molecule <smiles>CC(C)CCOC(=O)C(C)C</smiles> is a fatty acid ester obtained by the formal condensation of isoamylol with isobutyric acid. It has a role as a metabolite. It derives from an isoamylol and an isobutyric acid.
The molecule <smiles>COc1cc(Cc2c(N)nc(N)nc2Cl)cc(OC)c1OC</smiles> is an aminopyrimidine, the structure of which is that of trimethoprim (pyrimidine 2,4-diamine and 1,2,3-trimethoxybenzene moieties linked by a methylene bridge) carrying a 6-chloro substituent. Its functional parent is trimethoprim. It is also related to or classified as organochlorine compound . It is also related to or classified as aminopyrimidine.
The molecule <smiles>CC(C)C[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)O)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CC1=CNC2=CC=CC=C21)NC(=O)[C@H](C(C)O)NC(=O)[C@H](CCCCN)N</smiles> is an oligopeptide composed of L-lysine, L-threonine, L-tryptophan, glycine, L-asparagine, L-leucine, L-valine and L-valine joined in sequence by peptide linkages; synthetic variant K9V of the yellow fever specific peptide epitope K9F.
The molecule <smiles>O=C1NC(=C2N=C3OC=CC=C[C@@]43[C@@]5(N2[C@H]1CC6=CC=CC=C6)OC(C)(C)[C@H](O5)CO4)C(C)C</smiles> is Varioxepine A. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.