mingxuzhang/ChEBI-Augmented huggingface dataset:
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)F)[C@H](C)CO)C)CNC</smiles> is 4-fluoro-N-[(3R,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzenesulfonamide. 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)NS(=O)(=O)C3=C(ON=C3C)C)C(=O)N(C[C@H]1OC)C)C</smiles> is N-[(4R,7S,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]-3,5-dimethyl-4-isoxazolesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1=C(NC=N1)CCN</smiles> is a member of the class of imidazoles that is 1H-imidazole substituted at position C-4 by a 2-aminoethyl group. It has a role as a human metabolite, a mouse metabolite and a neurotransmitter. It is an aralkylamino compound and a member of imidazoles. It is a conjugate base of a histaminium.
The molecule <smiles>Cl[Pd-2](Cl)(Cl)Cl</smiles> is a perchlorometallate anion having four chlorines and palladium(II) as the metal component. It is a perchlorometallate anion and a palladium coordination entity.
The molecule <smiles>CCOC1=NC(=CC2=NC(=NN21)S(=O)(=O)NC3=C(C=CC=C3Cl)C(=O)O)F</smiles> is a sulfonamide resulting from the formal condensation of the sulfonic acid group of 5-ethoxy-7-fluoro[1,2,4]triazolo[1,5-c]pyrimidine-2-sulfonic acid with the amino group of 2-amino-3-chlorobenzoic acid. The methyl ester of cloransulam, generally known as cloransulam-methyl, is used as a herbicide for the control of post-emergence control of broad-leaved weeds in soybeans. It has a role as a herbicide. It is a monocarboxylic acid, a sulfonamide, an aromatic ether, an organofluorine compound, a member of monochlorobenzenes and a member of triazolopyrimidines.
The molecule <smiles>C[C@@H]1[C@H]2C3=CC[C@H]4[C@]([C@@]3(CC[C@]2(CCC1=C)C(=O)O)C)(CC[C@@H]5[C@@]4(C[C@H]([C@@H]([C@@]5(C)CO)OC(=O)/C=C/C6=CC=C(C=C6)O)O)C)C</smiles> is a pentacyclic triterpenoid that is the cinnamate ester obtained by the formal condensation of the carboxy group of trans-4-coumaric acid with the hydroxy group at position 3 of actinidic acid (the 2alpha,3beta stereoisomer). It is isolated from the roots of Actinidia arguta and exhibits inhibitory activity towards pancreatic lipase. It has a role as a metabolite and an EC 3.1.1.3 (triacylglycerol lipase) inhibitor. It is a cinnamate ester, a hydroxy monocarboxylic acid, a pentacyclic triterpenoid, a secondary alcohol and a primary alcohol. It derives from a trans-4-coumaric acid and an actinidic acid.
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC4=C(C=C3)OCO4)[C@@H](C)CO)C)CN(C)C</smiles> is 1-(1,3-benzodioxol-5-yl)-3-[(3S,9R,10R)-9-[(dimethylamino)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]urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C(CC(=O)C(=O)[O-])CN</smiles> is a 2-oxo monocarboxylic acid anion. It derives from a valerate. It is a conjugate base of a 5-amino-2-oxopentanoic acid.
The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)C3=NC=CN=C3</smiles> is N-[(4S,7R,8R)-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]acetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(C)CCCCCCCCCCC(=O)CC1=CC(=CC(=O)O1)O</smiles> is an acyl tetraketide pyran-2-one that is 4-hydroxy-2H-pyran-2-one in which the hydrogen at position 6 is replaced by a 13-methyl-2-oxotetradecyl group.
The molecule <smiles>CCCCCCCC(=O)NC1=CC=CC=C1C(=O)[O-]</smiles> is an amidobenzoate that is the conjugate base of N-octanoylanthranilic acid, arising from the deprotonation of the carboxy group. It derives from an anthranilate and an octanoic acid. It is a conjugate base of a N-octanoylanthranilic acid.
The molecule <smiles>C(C=O)OP(=O)(O)OP(=O)(O)OP(=O)(O)O</smiles> is a member of the class of aldehydes that is glycolaldehyde in which the hydroxy hydrogen has been replaced by a triphosphate group. It is an organic triphosphate and an aldehyde. It derives from a glycolaldehyde. It is a conjugate acid of a glycolaldehyde triphosphate(4-).
The molecule <smiles>CC(=O)O[C@H]1C[C@@H]2[C@]3(CCCC([C@@H]3CC[C@]2([C@H]4[C@]1([C@H]5[C@@H](OC(=O)C5=CC4)O)C)C)(C)C)C</smiles> is a scalarane sesterterpenoid lactone, a metabolite of marine sponges of the family Thorectidae (order dictyoceratida). It has a role as a metabolite.
The molecule <smiles>CCC1=CC(=CC=C1)NC2=C(C(=O)C2=O)NC3CCN(CC3)C(=O)OCC</smiles> is 4-[[2-(3-ethylanilino)-3,4-dioxo-1-cyclobutenyl]amino]-1-piperidinecarboxylic acid ethyl ester.  It is also related to or classified as carboxylic acid . It is also related to or classified as piperidines.
The molecule <smiles>CC(=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)C</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 3-methylbut-2-enoic acid. It has a role as a mouse metabolite. It is a short-chain fatty acyl-CoA, a methyl-branched fatty acyl-CoA, a 2-enoyl-CoA and a monounsaturated fatty acyl-CoA. It derives from a but-2-enoyl-CoA and a 3-methylbut-2-enoic acid. It is a conjugate acid of a 3-methylbut-2-enoyl-CoA(4-).
The molecule <smiles>CCOC(=O)CC(C)(C)C(C)C</smiles> is a carboxylic ester obtained by the formal condensation of the carboy group of 3,3,4-trimethylpentanoic acid with ethanol. It has a role as a metabolite.
The molecule <smiles>[C@H]1([C@H](C([C@H]([C@@H](C1O)OP(=O)([O-])[O-])OP(=O)([O-])[O-])OP(=O)([O-])OP(=O)([O-])[O-])OP(=O)([O-])[O-])OP(=O)([O-])[O-]</smiles> is fully deprotonated form of 5-diphospho-1D-myo-inositol 1,3,4,6-tetrakisphosphate; major species at pH 7.3 It is an inositol phosphate oxoanion and a myo-inositol polyphosphate. It is a conjugate base of a 5-diphospho-myo-inositol 1,3,4,6-tetrakisphosphate.
The molecule <smiles>CC1=C2COC(=O)C2=C(C(=C1OC)C/C=C(\\C)/CCC(=O)O)O</smiles> is a member of the class of 2-benzofurans that is 2-benzofuran-1(3H)-one which is substituted at positions 4, 5, 6, and 7 by methyl, methoxy, (2E)-5-carboxy-3-methylpent-2-en-1-yl, and hydroxy groups, respectively. It is an antibiotic produced by Penicillium brevi-compactum, P. stoloniferum, P. echinulatum and related species. An immunosuppressant, it is widely used (partiularly as its sodium salt and as the 2-(morpholin-4-yl)ethyl ester prodrug, mycophenolate mofetil) to prevent tissue rejection following organ transplants and for the treatment of certain autoimmune diseases. It has a role as an antineoplastic agent, an antimicrobial agent, an EC 1.1.1.205 (IMP dehydrogenase) inhibitor, an immunosuppressive agent, a mycotoxin, a Penicillium metabolite, an environmental contaminant, a xenobiotic and an anticoronaviral agent. It is a gamma-lactone, a member of phenols, a monocarboxylic acid and a member of 2-benzofurans. It derives from a hex-4-enoic acid. It is a conjugate acid of a mycophenolate.
The molecule <smiles>C[C@@H]1C(=O)N(C[C@H]2[C@@H](CC[C@@H](O2)CCOC3=C(C=CC=C3C(=O)N1C)C#N)OC)C</smiles> is LSM-14203. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(=O)O[C@@H]1[C@@H]([C@H](OC1O)COP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)O)O</smiles> is a nucleotide-sugar having ADP as the nucleotide fragment and 2-O-acetyl-D-ribofuranos-5-yl as the sugar component. It is a conjugate acid of a 2''-O-acetyl-ADP-D-ribose(2-).
The molecule <smiles>CN1C[C@@H]2[C@@H](CC[C@H](O2)CCOC3=C(C=CC=C3C(=O)N(C[C@@H](CC1=O)C4=CC=CC=C4)C)C#N)OC</smiles> is LSM-13086. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)CO)O</smiles> is a sapogenin that is olean-12-en-28-oic acid substituted by hydroxy groups at positions 3 and 23 (the 3beta stereoisomer). It has a role as a plant metabolite. It is a pentacyclic triterpenoid, a dihydroxy monocarboxylic acid and a sapogenin. It derives from an oleanolic acid. It is a conjugate acid of a hederagenin(1-). It derives from a hydride of an oleanane.
The molecule <smiles>CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=C(OC3=C(C2=O)C(=CC(=C3)OC(=O)C)OC(=O)C)C4=CC=C(C=C4)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C</smiles> is a kaempferol O-glucoside that is the hepta acetate ester derivative of astragalin. Isolated from the aerial parts of Delphinium staphisagria, it exhibits trypanocidal activity. It has a role as a metabolite, a trypanocidal drug and a plant metabolite. It is a beta-D-glucoside, an acetate ester, a kaempferol O-glucoside and a monosaccharide derivative. It derives from a kaempferol 3-O-beta-D-glucoside.
The molecule <smiles>COC1=CC=CC(=C1N)C(=O)O</smiles> is an aminobenzoic acid that is anthranilic acid in which the hydrogen at position 3 is substituted by a methoxy group. It is a metabolite of kynurenine. It has a role as a mammalian metabolite. It is a member of benzoic acids and an aminobenzoic acid. It derives from an anthranilic acid. It is a conjugate acid of a 3-methoxyanthranilate.
The molecule <smiles>CCCN1C[C@@H]([C@H](CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)CC)OC[C@H]1C)C)OC)C</smiles> is N-[(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]ethanesulfonamide. 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(=CC=C3)F)C(=O)N(C[C@H]1OC)C)C)C(=O)COC</smiles> is 1-(3-fluorophenyl)-3-[(4S,7R,8S)-8-methoxy-5-(2-methoxy-1-oxoethyl)-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>CC1=CC(=O)[C@H]([C@]2([C@H]1C[C@@H]3[C@@]4([C@@H]2[C@H]([C@@H]([C@@H]([C@@H]4[C@H](C(=O)O3)O)CO)O)O)C)C)O</smiles> is a quassinoid that is picras-3-ene substituted by hydroxy groups at positions 1, 11, 12, 15 and 21 and oxo groups at positions 2 and 16. Isolated from the ethanol extract of the stem of Brucea mollis, it exhibits cytotoxic activity. It has a role as a plant metabolite and an antineoplastic agent. It is a delta-lactone, an enone, a pentol, an organic heterotetracyclic compound, a quassinoid and a secondary alpha-hydroxy ketone. It derives from a hydride of a picrasane.
The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2O)CO)O)NC(=O)C)O)O)O</smiles> is an amino disaccharide consisting of an alpha-L-fucosyl residue attached to N-acetyl-beta-D-glucosamine by a (1->3)-glycosidic linkage. It has a role as an epitope. It is an amino disaccharide and a glucosamine oligosaccharide.
The molecule <smiles>C[C@@H]([C@H]1CC=C2[C@@]1(CC[C@H]3[C@H]2CCC4=C[C@H](CC[C@]34C)N(C)C)C)N(C)C</smiles> is a steroid alkaloid that is pregn-4,14-diene substituted by N-dimethylamino groups at positions 3 and 20 (the 3beta,20S stereoisomer). Isolated from Sarcococca hookeriana, it exhibits antileishmanial and antibacterial activities. It has a role as a metabolite, an antibacterial agent, an antileishmanial agent and an EC 3.1.1.8 (cholinesterase) inhibitor. It is a steroid alkaloid and a tertiary amino compound. It derives from a hydride of a pregnane.
The molecule <smiles>CC1=CC=C(O1)CC2=CNC=C2</smiles> is a diarylmethane in which the two aryl groups are specified as 5-methylfuran-2-yl and pyrrol-3-yl. It has a role as a rat metabolite and a mouse metabolite. It is a member of pyrroles, a member of furans and a diarylmethane.
The molecule <smiles>CCC(=O)N1C[C@@H]([C@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)NC3=CC(=CC=C3)F)OC[C@@H]1C)C)OC)C</smiles> is 1-(3-fluorophenyl)-3-[(5R,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(1-oxopropyl)-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>C1C[C@H]2C(=O)N[C@H](C(=O)N2C1)CC3=CC=C(C=C3)O</smiles> is a homodetic cyclic peptide that is a dipeptide composed of L-proline and L-tyrosine joined by peptide linkages. It has a role as a metabolite. It is a dipeptide, a homodetic cyclic peptide, a pyrrolopyrazine and a member of phenols. It derives from a L-proline and a L-tyrosine.
The molecule <smiles>C1C[C@H](N(C1)C(=O)[C@H](CCCN=C(N)N)NC(=O)CN)C(=O)O</smiles> is a tripeptide composed of glycine, L-arginine and L-proline joined in sequence by peptide linkages. It derives from a glycine, a L-arginine and a L-proline.
The molecule <smiles>CCOC(=O)[C@H](CCC1=CC=CC=C1)[NH2+][C@@H](C)C(=O)N2CC3=CC=CC=C3C[C@H]2C(=O)O</smiles> is an ammonium ion resulting from the protonation of the secondary amino group of quinapril. It is a conjugate acid of a Phrymarolin I.
The molecule <smiles>C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)OP(=O)(O1)O</smiles> is a 3',5'-cyclic pyrimidine nucleotide having uridine as the nucleobase. It has a role as a signalling molecule, a mammalian metabolite and a bacterial metabolite.
The molecule <smiles>CCN(C1=CC=CC=C1)S(=O)(=O)C2=CN=C(C=C2)NCC3COC4=CC=CC=C4O3</smiles> is 6-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-N-ethyl-N-phenyl-3-pyridinesulfonamide.  It is also related to or classified as sulfonamide . It is also related to or classified as pyridines.
The molecule <smiles>C(C(=O)C(=O)O)F</smiles> is a pyruvic acid derivative having a 3-fluoro substituent. It is a 2-oxo monocarboxylic acid and an organofluorine compound. It derives from a pyruvic acid. It is a conjugate acid of a 3-fluoropyruvate.
The molecule <smiles>C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])OP(=O)([O-])OC[C@@H]4[C@H]([C@H](C(O4)O)O)O)O)O)N</smiles> is a nucleotide-sugar oxoanion that is the dianion of ADP-D-ribose(2-) arising from deprotonation of the phosphate OH groups; major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of an ADP-D-ribose.
The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC3=C(ON=C3C)C)C(=O)N(C[C@@H]1OC)C)C)CCC(F)(F)F</smiles> is 1-(3,5-dimethyl-4-isoxazolyl)-3-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(3,3,3-trifluoropropyl)-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]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)F)[C@@H](C)CO)C)CNC</smiles> is 4-fluoro-N-[(3S,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC[C@H](C)C(=O)O[C@H]1CCC=C2[C@H]1[C@H]([C@H](C=C2)C)CC[C@H](C[C@H](CC(=O)O)O)O</smiles> is a member of the class of hexahydronaphthalenes that is 1,2,6,7,8,8a-hexahydronaphthalene which is substituted by a (3R,5R)-6-carboxy-3,5-dihydroxyhexyl group at position 1, a methyl group at position 2, and a (2S)-2-methylbutanoyloxy group at position 8 (the 1S,2S,8S,8aR isomer). Lactonisation of the hydroxy-carboxylic acid chain at position 1 affords mevastatin. It has a role as an EC 1.1.1.34/EC 1.1.1.88 (hydroxymethylglutaryl-CoA reductase) inhibitor. It is a 3-hydroxy carboxylic acid, a member of hexahydronaphthalenes, a polyketide and a carboxylic ester. It is a conjugate acid of a mevinic acid anion.
The molecule <smiles>CC1=C(C=C(C=C1)NC(=O)C2=CC=C(C=C2)CN3CCN(CC3)C)NC4=NC(=CS4)C5=CN=CC=C5</smiles> is a member of the class of benzamides that is the carboxamide resulting from the formal condensation of the carboxy group of 4-[(4-methylpiperazin-1-yl)methyl]benzoic acid with the primary amino group of 4-methyl-N(3)-[4-(pyridin-3-yl)-1,3-thiazol-2-yl]benzene-1,3-diamine. It is a highly selective oral tyrosine kinase inhibitor. It has a role as a tyrosine kinase inhibitor, an antineoplastic agent and an antirheumatic drug. It is a N-alkylpiperazine, a member of 1,3-thiazoles, a member of pyridines and a member of benzamides.
The molecule <smiles>CCCCN(CCCC)C1=CC=C(C=C1)/C=C/C=C/C=C/C2=CC=[N+](C=C2)CCC[N+](CC)(CC)CC</smiles> is a pyridinium cation with a 3-(triethylammonio)propyl substituent at the 1-position and a 6-[4-(dibutylamino)phenyl]hexa-1,3,5-trien-1-yl substituent at the 4-position. It has a role as a fluorochrome. It is a tertiary amine, a pyridinium ion and a quaternary ammonium ion.
The molecule <smiles>C1=CC=C(C(=C1)C#CC2=CC=C(C=C2)[C@H]3[C@@H](N[C@H]3C#N)CO)F</smiles> is (2R,3R,4R)-3-[4-[2-(2-fluorophenyl)ethynyl]phenyl]-4-(hydroxymethyl)-2-azetidinecarbonitrile. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C(C(C(=O)O)O)Cl</smiles> is a 2-hydroxy monocarboxylic acid that is lactic acid in which one of the methyl hydrogens is replaced by a chloro group. It is a 2-hydroxy monocarboxylic acid and an organochlorine compound. It derives from a rac-lactic acid.
The molecule <smiles>C1=CC(=C(C(=C1)O)O)C(=O)NC(CO)C(=O)O</smiles> is a serine derivative resulting from the formal condensation of the carboxy group of 2,3-dihydroxybenzoic acid with the amino group of serine. It has a role as a siderophore. It is a serine derivative, a member of benzamides and a member of phenols. It derives from a 2,3-dihydroxybenzoic acid.
The molecule <smiles>CCCC(=O)OCCCC1=CC2=C(C(=C1)OC)OC(=C2)C3=CC4=C(C=C3)OCO4</smiles> is a butanoate ester of egonol isolated from the fruits of Styrax agrestis. It has a role as a plant metabolite. It is a member of 1-benzofurans, an aromatic ether, a member of benzodioxoles, a fatty acid ester and a butyrate ester. It derives from an egonol. It derives from a hydride of a 1-benzofuran.
The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@@H]1OC)C)C)CC3=CC=NC=C3</smiles> is 2-methoxy-N-[(5R,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(pyridin-4-ylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(=O)O[C@@H]1C[C@@H]2[C@](C=CC(=O)C2(C)C)([C@@H]3[C@@]1(C4=CC(=O)O[C@]4(CC3)C)C)C</smiles> is a limonoid found in Azadirachta indica. It has a role as a plant metabolite. It is a gamma-lactone, an acetate ester, a cyclic terpene ketone, an enone, a limonoid and an organic heterotetracyclic compound.
The molecule <smiles>CCS(=O)(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@@H]([C@H](CN(C2=O)C)OC)C)CCC(F)(F)F)C</smiles> is N-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(3,3,3-trifluoropropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]ethanesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC[C@H]([C@H]([C@@H]([C@H](CO)O)O)O)O)O)O)O)O</smiles> is a glycosyl alditol consisting of beta-D-glucopyranose and D-glucitol joined in sequence by a (1->6) glycosidic bond. It derives from a D-glucitol and a beta-D-glucose.
The molecule <smiles>C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)[O-])C)C)(C)C(=O)[O-])O</smiles> is a dicarboxylic acid dianion obtained by deprotonation of both carboxy groups of gypsogenic acid; major species at pH 7.3. It is a conjugate base of a gypsogenic acid.
The molecule <smiles>CCC(C)[C@H]1C2=NC3=C(C=CC=CO3)C(=O)N2[C@@H](C(=O)N1)CC4=CC=CC=C4</smiles> is an organic heterotricyclic compound that is 10,11-dihydro-6H-oxepino[2,3-d]pyrazino[1,2-a]pyrimidine-6,9(8H)-dione substituted by a benzyl group at position 8 and a butan-2-yl group at position 11. It has been isolated from Aspergillus species. It has a role as an Aspergillus metabolite. It is an organic heterotricyclic compound, an organonitrogen heterocyclic compound, a cyclic ether and a lactam.
The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NS(=O)(=O)C)C(=O)N(C[C@@H]1OC)C)C)S(=O)(=O)C</smiles> is N-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-5-methylsulfonyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C([C@H]([C@@H]([C@@H]([C@H](C=O)O)O)O)O)OP(=O)([O-])[O-]</smiles> is an doubly-charged organophosphate oxoanion arising from deprotonation of the phosphate OH groups of aldehydo-D-galactose 6-phosphate; major species at pH 7.3. It is a conjugate base of an aldehydo-D-galactose 6-phosphate.
The molecule <smiles>CCS(=O)(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@@H]([C@H](CN(C2=O)C)OC)C)C(=O)C3=CC4=C(C=C3)OCO4)C</smiles> is N-[(4R,7S,8R)-5-[1,3-benzodioxol-5-yl(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]ethanesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/CC/C(=C/C=C\\C=C(/C)\\C=C\\C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)/C)/C)/C)C</smiles> is a phytofluene having (E)-double bonds at the 6-, 12-, 14-, 18-, 22- and 26 positions and (Z)-double bonds at the 10- and 16-positions.
The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCCCCCC(=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 (18Z,21Z,24Z,27Z,30Z)-hexatriacontapentaenoic acid. It is an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It derives from a (18Z,21Z,24Z,27Z,30Z)-hexatriacontapentaenoic acid. It is a conjugate acid of a (18Z,21Z,24Z,27Z,30Z)-hexatriacontapentaenoyl-CoA(4-).
The molecule <smiles>CC/C=C\\C[C@@H](/C=C/[C@@H]1[C@H](C=CC1=O)C/C=C\\CCCC(=O)[O-])O</smiles> is a prostaglandin carboxylic acid anion that is the conjugate base of prostaglandin J3. obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a prostaglandin J3.
The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=C(C=C3)C)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]-4-methylbenzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1=CC=C(C=C1)C=NN=CC2=CC=CC=C2</smiles> is dibenzylidenehydrazine. It is also related to or classified as azine . It is also related to or classified as benzenes.
The molecule <smiles>CCCNC(=O)NC1=CC2=C(C=C1)OC[C@H](NC[C@@H]([C@H](CN(C2=O)C)OC)C)C</smiles> is 1-[(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1=CC=C(C(=C1)O)OS(=O)(=O)O</smiles> is an aryl sulfate that is catechol with one of the two hydroxy groups substituted by a sulfo group. It has a role as a xenobiotic. It is an aryl sulfate and a member of phenols. It derives from a catechol. It is a conjugate acid of a pyrocatechol sulfate(1-).