mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C[C@H]1[C@@H]2[C@@H](C(=O)[C@]3([C@H]([C@]2(C=CC1=O)C)CC[C@@H]\\4[C@@]3(C[C@@H](/C4=C(/CCCC(C)(C)O)\\C(=O)O)OC(=O)C)C)C)OC(=O)C</smiles> is a tetracyclic triterpenoid that is 29-nordammara-1,17(20)-diene substituted by acetoxy groups at positions 6 and 16, a carboxy group at position 21, a hydroxy group at position 25 and oxo groups at positions 3 and 7 respectively. It is isolated from the marine-derived fungal strain Aspergillus sydowii PFW1-13 and exhibits antibacterial activity. It has a role as an antibacterial agent and an Aspergillus metabolite. It is a tetracyclic triterpenoid, an acetate ester, a tertiary alcohol, an oxo monocarboxylic acid, a cyclic ketone, a 3-oxo-Delta(1) steroid and an alpha,beta-unsaturated monocarboxylic acid.
The molecule <smiles>CCCCC\C=C/CCCCCCCC([O-])=O</smiles> is A monounsaturated fatty acid anion that is the conjugate base of (9Z)-pentadecenoic acid resulting from the deprotonation of the carboxy group; Major species at pH 7.3. It is also related to or classified as long-chain fatty acid anion .  It is also related to or classified as monounsaturated fatty acid anion . It is also related to or classified as straight-chain fatty acid anion.
The molecule <smiles>OC(=O)C[C@@H](N)C1=NC=C(O)C=C1</smiles> is (3R)-3-Amino-3-(5-hydroxy-2-pyridinyl)propanoic acid. Its functional parent is beta-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>[H][C@]1(CC2=CC(=O)C(=O)C=C2N1)C([O-])=O</smiles> is conjugate base of L-dopachrome. It has the role of human metabolite. It is also related to or classified as alpha-amino-acid anion.
The molecule <smiles>C[C@H]1O[C@H](OP([O-])([O-])=O)[C@H](O)[C@@H]1O</smiles> is an organophosphate oxoanion resulting from the removal of two protons from the phosphate group of 5-deoxy-alpha-D-ribose 1-phosphate. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1c([O-])cc(O)c2c1oc(cc2=O)-c1ccc(O)cc1</smiles> is conjugate base of vitexin arising from deprotonation of the 7-hydroxy group; major species at pH 7.3. It is also related to or classified as flavonoid oxoanion.
The molecule <smiles>C(CCC)C[C@@H]1[C@H](C/C=C\C/C=C\C/C=C\CCCC(O)=O)O1</smiles> is A 14,15-EET in which the epoxy moiety has 14S,15R-configuration. It is a conjugate acid of (14S,15R)-EET(1-). It is also related to or classified as 14,15-EET .
The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=C(C=C3)F)C(=O)N(C[C@H]1OC)C)C)C(=O)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]-4-fluorobenzamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[C@@]12([C@]3([C@](CC[C@@]1([C@@]4(C(C[C@H](CC4)OS([O-])(=O)=O)=CC2)C)[H])([C@](CC3)([C@H](C)CC[C@@H](C(C)C)OS([O-])(=O)=O)[H])C)[H])[H]</smiles> is A steroid sulfate oxoanion obtained by deprotonation of the sulfo groups of (24S)-hydroxycholesterol 3,24-disulfate. It is also related to or classified as cholestane conjugate, steroid sulfate oxoanion.
The molecule <smiles>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</smiles> is N-[(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]benzamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC1=CC2=CC=CC=C2C=N1</smiles> is an isoquinoline substituted by a methyl group at position 3. It has the role of bacterial xenobiotic metabolite. It is also related to or classified as isoquinolines.
The molecule <smiles>C[C@H](CCCC(=O)CC(=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 bkas#14-CoA. It is also related to or classified as organic molecular entity.
The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)OC</smiles> is a fatty acid methyl ester resulting from the formal condensation of the carboxy group of arachidonic acid with methanol. It has a role as a human blood serum metabolite. It derives from an arachidonic acid.
The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CC[C@@H](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)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 (3S,6Z,9Z,12Z,15Z,18Z,21Z)-3-hydroxytetracosahexaenoic acid. It is a 3-hydroxy fatty acyl-CoA, a (S)-3-hydroxyacyl-CoA, an unsaturated fatty acyl-CoA and a very long-chain fatty acyl-CoA. It is a conjugate acid of a (3S,6Z,9Z,12Z,15Z,18Z,21Z)-3-hydroxytetracosahexaenoyl-CoA(4-).
The molecule <smiles>C1=C(C=C(C(=C1C(=O)O)N)O)O</smiles> is a dihydroxybenzoic acid that is 3,5-dihydroxybenzoic acid substituted by an amino group at position 2. It is a dihydroxybenzoic acid and a substituted aniline. It derives from an anthranilic acid.
The molecule <smiles>O1C(C(O)C(O)C(O)C1OC=2C3=C(O/C(/C3=O)=C\C4=CC(O)=C(O)C(O)=C4)C=C(O)C2)CO</smiles> is Bractein. It is also related to or classified as glycoside . It is also related to or classified as aurones .
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)C</smiles> is 1-(2-fluorophenyl)-3-[(5S,6R,9S)-5-methoxy-3,6,8,9-tetramethyl-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>[H][C@]12CC[C@]3([H])[C@](CC1=C)(C2)[C@@H](C(O)=O)[C@]1([H])[C@@]2(C)[C@@H](O)[C@@H](O)C[C@@]31OC2=O</smiles> is gibberellin A34. It is a conjugate acid of gibberellin A34(1-).  It is also related to or classified as lactone . It is also related to or classified as C19-gibberellin, gibberellin monocarboxylic acid.
The molecule <smiles>OC[C@@H]1CC=C(O)C(=O)[C@H]1O</smiles> is A cyclic ketone comprising cyclohexen-2-one having hydroxy groups at the 2- and 6-positions and a hydroxymethyl group at the 5-position. Its functional parent is cyclohex-2-enone. It is a conjugate acid of (4S,5S)-5-hydroxy-4-(hydroxymethyl)-6-oxocyclohex-1-en-1-olate. It is also related to or classified as secondary alpha-hydroxy ketone . It is also related to or classified as cyclic ketone.
The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C)C(=O)C</smiles> is N-[(5R,6R,9R)-8-acetyl-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-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 <smiles>[H][C@]12CC[C@]3([H])[C@](CC1=C)(C2)[C@@H](C(O)=O)[C@]1([H])[C@@]2(C)[C@@H](O)CC[C@@]31COC2=O</smiles> is gibberellin A37.  It is also related to or classified as lactone . It is also related to or classified as C20-gibberellin, gibberellin monocarboxylic acid.
The molecule <smiles>[C@@]12([C@]3([C@](CC[C@@]1([C@@]4(C(C[C@H](CC4)OS(O)(=O)=O)=CC2)C)[H])([C@](CC3)([C@H](C)CC[C@@H](C(C)C)O)[H])C)[H])[H]</smiles> is A steroid sulfate that is (24S)-24-hydroxycholesterol carrying a single sulfo substituent at the O-3 position. Its functional parent is (24S)-24-hydroxycholesterol. It is a conjugate acid of (24S)-hydroxycholesterol 3-sulfate(1-). It is also related to or classified as steroid sulfate, 24-hydroxy steroid.
The molecule <smiles>C1CCN(CC1)CC(CONC(C=2C=CC=NC2)=N)O.Cl.Cl</smiles> is BGP-15. It has the role of cardioprotective agent. It is also related to or classified as organic molecular entity.
The molecule <smiles>C[C@H](COC1=CN2N=CN=C(OC3=C(F)C4=C(NC(C)=C4)C=C3)C2=C1C)OC(=O)[C@H](C)N</smiles> is A carboxylic ester resulting from the formal condensation of the carboxy group of L-alanine with the hydroxy group of brivanib. It is a prodrug of brivanib (BMS-540215), a potent oral dual inhibitor of VEGFR-2 and FGFR-1 (IC50 of 25 nM and 148 nM, respectively) and was in development for the treatment of hepatocellular and colon carcinomas. It has the role of antineoplastic agent. It has the role of angiogenesis inhibitor. It has the role of prodrug. It has the role of EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor. It has the role of fibroblast growth factor receptor antagonist. It has the role of apoptosis inducer. Its functional parent is brivanib.  It is also related to or classified as carboxylic ester . It is also related to or classified as fluoroindole, aromatic ether, diether, L-alanine derivative, pyrrolotriazine.
The molecule <smiles>C[C@H](CCCC(=O)CC(=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 bkas#14. It is also related to or classified as organic molecular entity.
The molecule <smiles>C[C@@H]1CCC=C2[C@]1(C[C@@H](CC2)C(C)(C)O)C</smiles> is a member of the class of octahydronaphthalenes that is 1,2,3,4,6,7,8,8a-octahydronaphthalene which is substituted by methyl groups at the 8 and 8a positions, and by a 2-hydroxypropan-2-yl group at position 2 (the 2R,8R,8aS stereoisomer). It has a role as a plant metabolite. It is a germacrane sesquiterpenoid, a tertiary alcohol, a member of octahydronaphthalenes and an eremophilane sesquiterpenoid.
The molecule <smiles>CN1C=NC2=C(C1=O)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O</smiles> is inosine carrying a methyl substituent at position 1 on the hypoxanthine ring. It has a role as a metabolite. It derives from an inosine.
The molecule <smiles>C1=CC=C(C=C1)C2=C(N3C=CC=CC3=N2)N=O</smiles> is a member of the class of imidazopyridines that is imidazo[1,2-a]pyridine substituted at positions 2 and 3 by phenyl and nitroso groups respectively. It is a nitroso compound and an imidazopyridine.
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCCN(C)C)[C@H](C)CO)C)CN(C)CC3CCCCC3</smiles> is N-[(3S,9R,10S)-9-[[cyclohexylmethyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-(dimethylamino)butanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[C@@]12([C@]3([C@](CC[C@@]1([C@@]4(C(C[C@H](CC4)OS([O-])(=O)=O)=CC2)C)[H])([C@](CC3)([C@H](C)CC[C@@H](C(C)C)O)[H])C)[H])[H]</smiles> is A steroid sulfate oxoanion obtained by deprotonation of the sulfo group of (24S)-hydroxycholesterol 3-sulfate. It is also related to or classified as cholestane conjugate, steroid sulfate oxoanion.
The molecule <smiles>C[C@H](CCCC(=O)CC([O-])=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> is conjugate base of bkas#14. It is also related to or classified as organic molecular entity.
The molecule <smiles>CCCCC[C@@H](/C=C/[C@H]1[C@H]2C[C@@H]([C@@H]1C/C=C\\CCCC(=O)O[C@H](CO)COP(=O)([O-])OCC[NH3+])OO2)OO</smiles> is a 2-acyl-sn-glycero-3-phosphoethanolamine zwitterion obtained by transfer of a proton from the phosphate to the amino group of 2-[(9S,11R)-epidioxy-15(S)-hydroperoxy-(5Z,13E)-prostadienoyl]-sn-glycero-3-phosphoethanolamine; major species at pH 7.3. It is a tautomer of a 2-[(9S,11R)-epidioxy-(15S)-hydroperoxy-(5Z,13E)-prostadienoyl]-sn-glycero-3-phosphoethanolamine.
The molecule <smiles>CC1=C2C(=CC(=C1C(=O)OC)O)C(=O)C3=C(C2=O)C(=C(C=C3)C4(C5=C(C(=CC=C5)O)C(=O)C6=C(C(=C(C=C64)O)C(=O)OC)C)O)O</smiles> is a member of the class of hydroxyanthraquinones isolated from the bark of Scutia myrtina. It has been shown to exhibit antiproliferative and antimalarial activities. It has a role as a metabolite, an antimalarial and an antineoplastic agent. It is a ring assembly, a dihydroxyanthraquinone and a methyl ester.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1O)CO)O)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)O</smiles> is a linear amino trisaccharide comprised of two beta(1->4)-linked galactose residues linked beta(1->3) to N-acetyl-alpha-D-galactosamine. It is an amino trisaccharide and a galactosamine oligosaccharide.
The molecule <smiles>COC(=O)Nc1nc2ccccc2[nH]1</smiles> is A member of the class of benzimidazoles that is 2-aminobenzimidazole in which the primary amino group is substituted by a methoxycarbonyl group. A fungicide, carbendazim controls  Ascomycetes, Fungi Imperfecti, and Basidiomycetes on a wide variety of crops, including bananas, cereals, cotton, fruits, grapes, mushrooms, ornamentals, peanuts, sugarbeet, soybeans, tobacco, and vegetables. It has the role of metabolite. It has the role of antinematodal drug. It has the role of microtubule-destabilising agent. It has the role of antifungal agrochemical. Its functional parent is 2-aminobenzimidazole. It is also related to or classified as benzimidazole fungicide, benzimidazolylcarbamate fungicide, carbamate ester, benzimidazoles.
The molecule <smiles>O=C1C=C(OC)[C@@H]2O[C@]2(C)C[C@@H]3[C@@H]1CC(C)(C)C3=O</smiles> is Seiridiasteriscane A. It is also related to or classified as enol ether . It is also related to or classified as enone .
The molecule <smiles>C1=CC(=CC=C1CN=C(N)SCCCC2=CN=CN2)Cl.Br.Br</smiles> is a hydrobromide salt obtained by reaction of clobenpropit with two equivalents of hydrobromic acid. An extremely potent histamine H3 antagonist/inverse agonist (pA2 = 9.93). Also displays partial agonist activity at H4 receptors; induces eosinophil shape change with an EC50 of 3 nM. It has a role as a H4-receptor agonist and a H3-receptor antagonist. It contains a clobenpropit(2+).
The molecule <smiles>[H][C@]1(CC(=O)C2=C(C1)NC(C)=C(C(=O)OCCOC)[C@@]2([H])C1=C(F)C=CC=C1)C1=CC=C(Cl)C=C1</smiles> is A quinolone that is 4,6,7,8-tetrahydroquinolin-5(1H)-one substituted by methyl, (2-methoxyethoxy)carbonyl, 2-fluorophenyl and 4-chlorophenyl groups at positions 2, 3, 4 and 7, respectively (the 4S,7S-stereoisomer). It is an inhibitor of voltage-dependent anion channel 3 (VDAC3) and a ferroptosis inducer. It has the role of ferroptosis inducer. It has the role of voltage-dependent anion channel inhibitor. It has the role of antineoplastic agent. It is also related to or classified as 2-methoxyethyl ester .   It is also related to or classified as monofluorobenzenes . It is also related to or classified as quinolone, monochlorobenzenes.
The molecule <smiles>O=C([O-])[C@H](NC(=O)C)CC([O-])=O</smiles> is an N-acyl-D-alpha-amino acid anion resulting from deprotonation of both carboxy groups of N-acetyl-D-aspartic acid. Major microspecies at pH 7.3. Its functional parent is D-aspartate(1-). It is also related to or classified as dicarboxylic acid dianion . It is also related to or classified as N-acetyl-D-amino acid anion .
The molecule <smiles>C=CC#CC1=CC=C(S1)C2=CC=CS2</smiles> is a member of the class of 2,2'-bithiophenes that is 2,2'-bithiophene substituted by a 3-buten-1-ynyl group at position 5. It has a role as a plant metabolite. It is a member of 2,2'-bithiophenes and an enyne.
The molecule <smiles>[H][C@]12C[C@H](O)[C@H](C)[C@@]1([H])[C@H](O)OC=C2C(=O)OC</smiles> is an iridoid monoterpenoid that is methyl (4aS,7aR)-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate substituted at positions 1 and 6 by hydroxy groups and at postion 7 by a methyl group; the aglycone of loganin. It has the role of antibacterial agent. It has the role of plant metabolite. It is also related to or classified as methyl ester . It is also related to or classified as secondary alcohol . It is also related to or classified as lactol .   It is also related to or classified as enoate ester . It is also related to or classified as cyclopentapyran, iridoid monoterpenoid.
The molecule <smiles>[C@@]12([C@]3([C@](CC[C@@]1([C@@]4(C(C[C@H](CC4)O)=CC2)C)[H])([C@](CC3)([C@H](C)CC[C@@H](C(C)C)OS(O)(=O)=O)[H])C)[H])[H]</smiles> is A steroid sulfate that is (24S)-24-hydroxycholesterol carrying a single sulfo substituent at the O-24 position. Its functional parent is (24S)-24-hydroxycholesterol. It is a conjugate acid of (24S)-hydroxycholesterol 24-sulfate(1-).  It is also related to or classified as 3beta-hydroxy-Delta(5)-steroid . It is also related to or classified as steroid sulfate.
The molecule <smiles>NCCCCC(N)=O</smiles> is A fatty amide consisting of pentanamide having an amino substituent at the 5-position. It is also related to or classified as fatty amide.
The molecule <smiles>[O-][N+](CCC(C1=CC=CC=C1)C=2N=CC=CC2)(C)C</smiles> is N,N-Dimethyl-3-phenyl-3-pyridin-2-ylpropan-1-amine oxide. It is also related to or classified as pyridines, tertiary amino compound.
The molecule <smiles>C[C@H](CC(=O)CC(=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 bkas#12-CoA. It is also related to or classified as organic molecular entity.
The molecule <smiles>C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)C4=C(C=CC(=C4)C5=CC(=O)C6=C(C=C(C=C6O5)O)O)O)O</smiles> is a biflavonoid that is obtained by oxidative coupling of two molecules of apigenin resulting in a bond between positions C-3 of the hydroxyphenyl ring and C-8 of the chromene ring. A natural product found particularly in Ginkgo biloba and Hypericum perforatum. It has a role as a cathepsin B inhibitor, an antiviral agent, an angiogenesis inhibitor, a P450 inhibitor and a plant metabolite. It is a biflavonoid, a hydroxyflavone and a ring assembly.
The molecule <smiles>C[C@]12CC[C@H](C[C@H]1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C)O)O</smiles> is a 3alpha-hydroxy steroid, an 11beta-hydroxy steroid, a 17alpha-hydroxy steroid, a 21-hydroxy steroid, a 20-oxo steroid, a glucocorticoid, a primary alpha-hydroxy ketone and a tertiary alpha-hydroxy ketone. It derives from a hydride of a 5beta-pregnane.
The molecule <smiles>CN1COCN(C1=N[N+](=O)[O-])CC2=CN=C(S2)Cl</smiles> is an oxadiazane that is tetrahydro-N-nitro-4H-1,3,5-oxadiazin-4-imine bearing (2-chloro-1,3-thiazol-5-yl)methyl and methyl substituents at positions 3 and 5 respectively. It has a role as an antifeedant, a carcinogenic agent, an environmental contaminant, a xenobiotic and a neonicotinoid insectide. It is an oxadiazane, a member of 1,3-thiazoles, an organochlorine compound and a 2-nitroguanidine derivative. It derives from a 2-chlorothiazole.
The molecule <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COP([O-])(=O)OP([O-])([O-])=O</smiles> is A triply-charged organophosphate oxoanion arising from deprotonation of the diphosphate OH groups of all-trans-nonaprenyl diphosphate; major species at pH 7.3. It is also related to or classified as all-trans-polyprenyl diphosphate(3-).
The molecule <smiles>CC(=O)CCC([O-])=O</smiles> is A member of the class of oxopentanoates that is the conjugate base of 4-oxopentanoic acid. It has the role of plant metabolite. It is also related to or classified as oxopentanoates .
The molecule <smiles>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</smiles> is N-[(4S,7R,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 <smiles>[C@@]12([C@]3([C@](CC[C@@]1([C@@]4(C(C[C@H](CC4)O)=CC2)C)[H])([C@](CC3)([C@H](C)CC[C@@H](C(C)C)OS([O-])(=O)=O)[H])C)[H])[H]</smiles> is A steroid sulfate oxoanion obtained by deprotonation of the sulfo group of (24S)-hydroxycholesterol 24-sulfate. It is also related to or classified as cholestane conjugate, steroid sulfate oxoanion.
The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(C[C@H](CCCCCCC/C=C\CCCCCCCCCC)O)=O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> is (3S)-hydroxy-(11Z)-docos-11-enoyl-CoA(4-). Its functional parent is cetoleate. It is also related to or classified as long-chain (3S)-hydroxy fatty acyl-CoA(4-) . It is also related to or classified as monounsaturated fatty acyl-CoA(4-) .
The molecule <smiles>C[C@H](CC(=O)CC(=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 bkas#12. It is also related to or classified as organic molecular entity.
The molecule <smiles>C(CC=O)CNC(=O)CC[C@@H](C(=O)[O-])[NH3+]</smiles> is an amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of gamma-glutamyl-gamma-aminobutyraldehyde; major species at pH 7.3. It is a tautomer of a gamma-glutamyl-gamma-aminobutyraldehyde.
The molecule <smiles>CC(C)CCCC(C)CCCC(C)CCCC(C)C(=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 a multi-methyl-branched fatty acyl-CoA(4-) oxanion arising from deprotonation of the phosphate and diphosphate OH groups of pristanoyl-CoA; major species at pH 7.3. It is a conjugate base of a pristanoyl-CoA.
The molecule <smiles>CC1=NC(=CS1)CCC2C(C(=O)O2)CCCCCCCC=C</smiles> is a beta-lactone carrying non-8-en-1-yl and 2-(2-methyl-1,3-thiazol-4-yl)ethyl substituents at positions 3 and 4 respectively. It is a beta-lactone, an olefinic compound and a member of 1,3-thiazoles.
The molecule <smiles>N[C@@H](CC1=CC=C(CC(O)=O)C=C1)C(O)=O</smiles> is A 4-(carboxymethyl)phenylalanine that has L-configuration. It is also related to or classified as 4-(carboxymethyl)phenylalanine . It is also related to or classified as L-phenylalanine derivative.
The molecule <smiles>NCCCCC(O)=O</smiles> is A delta-amino acid comprising pentanoic acid with an amino substituent at C-5; a methylene homologue of gamma-aminobutyric acid (GABA) that is a weak GABA agonist. It has the role of human metabolite. Its functional parent is valeric acid. It is a conjugate acid of 5-aminopentanoate. It is also related to or classified as delta-amino acid, omega-amino fatty acid.
The molecule <smiles>C(/C=C(/CC[C@@]1([C@@]2([C@](C(C)([C@](CC2)(O)[H])C)(CCC1=C)[H])C)[H])\C)C3=C(C=C(OC3=O)C)O</smiles> is sartorypyrone F. It is also related to or classified as isoprenoid . It is also related to or classified as bicyclic compound.
The molecule <smiles>CCOC(=O)C1=C(NC(=O)CC2NC3=C(NC2=O)C=C(C)C(C)=C3)SC(C)=C1C</smiles> is A quinoxaline derivative that is 6,7-dimethyl-1,2,3,4-tetrahydroquinoxaline substituted by 2-{[3-(ethoxycarbonyl)-4,5-dimethylthiophen-2-yl]amino}-2-oxoethyl and oxo groups at positions 2 and 3, respectively. It is a nonsense-mediated mRNA decay (NMD) inhibitor. It is also related to or classified as secondary carboxamide . It is also related to or classified as ethyl ester . It is also related to or classified as thiophenes, quinoxaline derivative.
The molecule <smiles>C12=C(N[C@@](C(C(C)O)=O)(CN1)[H])C(NC(=N2)N)=O</smiles> is A 6-lactoyl-5,6,7,8-tetrahydropterin in which the stereocentre at position 6 has R-configuration. It is also related to or classified as 6-lactoyl-5,6,7,8-tetrahydropterin . It is also related to or classified as secondary alpha-hydroxy ketone .
The molecule <smiles>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)F</smiles> is 1-[[(3R,9R,10R)-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]-3-(4-fluorophenyl)-1-methylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@@H](/C=C/CCCCCCCCCC(C)C)O</smiles> is an N-acyl-15-methylhexadecasphing-4-enine-1-phosphocholine in which the acyl group has 28 carbons and 0 double bonds. It derives from a 15-methylhexadecasphing-4-enine.
The molecule <smiles>O=C(OCCC1=CC=C(O)C=C1)C[C@@H](O)C2=CC=C(O)C=C2</smiles> is Hypocrol A. It is also related to or classified as alcohol . It is also related to or classified as phenols .