mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>O([C@H]([C@@H](O[C@@H]1O[C@H]([C@@H](O)[C@@H](O)[C@@H]1O)C)CO)[C@@H](O)[C@H](O)CO)[C@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO</smiles> is A glycosyl alditol that is D-galactitol in which the hydroxy groups at positions 2 and 3 have been converted into the corresponding alpha-L-fucopyranosyl and alpha-D-galactopyranosyl derivatives, respectively. It is also related to or classified as glycosyl alditol.
The molecule <smiles>CCCCCCCCCC(=O)N[C@H](C(=O)O)O</smiles> is an N-acyl-(2S)-hydroxyglycine resulting from the formal condensation of decanoic acid (capric acid) with the amino group of (2S)-hydroxyglycine. It derives from a decanoic acid. It is a conjugate acid of a N-decanoyl-(2S)-hydroxyglycinate.
The molecule <smiles>[C@@]123CCN4[C@]3([C@](CC(=C2NC5=C1C=CC=C5)C(OC)=O)(CCC4)[C@H](O)C)[H]</smiles> is A monoterpenoid indole alkaloid that is (-)-vincadifformine which carries a hydroxy group at position 19R. A natural product found in several plant species including Catharanthus roseus and Vinca minor. 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 Aspidosperma alkaloid, organic heteropentacyclic compound, alkaloid ester, secondary amino compound, tertiary amino compound, monoterpenoid indole alkaloid.
The molecule <smiles>CC1=NOC(=C1Cl)NC(=O)C2=CC(=C(C=C2)Cl)Cl</smiles> is 3,4-dichloro-N-(4-chloro-3-methyl-5-isoxazolyl)benzamide. It is also related to or classified as organohalogen compound . It is also related to or classified as carbonyl compound.
The molecule <smiles>CCCCC/C=C\\C/C=C\\CCCCCCCC(=O)OC</smiles> is a fatty acid methyl ester of linoleic acid. It has been isolated from Neolitsea daibuensis. It has a role as a plant metabolite. It derives from a linoleic acid.
The molecule <smiles>O=C(O)C=CC=C[C@@]1(O)[C@](O)(C=C[C@@H]2[C@@H]1[C@@H](C[C@@H](C2)C)C)C</smiles> is Tanzawaic acid W. It is also related to or classified as medium-chain fatty acid .
The molecule <smiles>CCCC(=O)O[C@@H]1[C@@H]([C@@H]([C@H](C2=CC(=C(C(=C2C3=C(C4=C(C=C13)OCO4)OC)OC)OC)OC)OC(=O)C)C)C</smiles> is a lignan with a dibenzocyclooctadiene skeleton isolated from Kadsura ananosma It has a role as a plant metabolite. It is an acetate ester, an aromatic ether, a lignan, an organic heterotetracyclic compound, an oxacycle and a butyrate ester.
The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\\CCCCCCC)COC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC</smiles> is a triacyl-sn-glycerol in which the acyl groups at positions 1, 2 and 3 are specified as (9Z)-heptadecenoyl, oleoyl and linoleoyl respectively. It has a role as a human blood serum metabolite. It is a triacylglycerol 53:4, a triacyl-sn-glycerol and a linoleoyl containing 1,2,3-triacyl-sn-glycerol.
The molecule <smiles>COC1=CC(=NC(=C1)C2=CC=CC=C2)/C=N/O</smiles> is a pyridine alkaloid that is 2-phenylpyridine substituted by a methoxy group at position 4 and a (E)-(hydroxyimino)methyl group at position 6. Isolated from the marine-derived actinomycete Actinoalloteichus cyanogriseus, it exhibits antineoplastic activity. It has a role as an antineoplastic agent, a bacterial metabolite and a marine metabolite. It is an aldoxime, an aromatic ether and a pyridine alkaloid.
The molecule <smiles>[C@]1([NH2+]CCC2=C1C=C(O)C(=C2)OC)(C[C@]3([C@]([C@@H](OC=C3C(OC)=O)O)(C=C)[H])[H])[H]</smiles> is an organic cation that is the conjugate acid of 6-O-methyl-deacetylipecoside aglycone, arising from protonation of the secondary amino group; major species at pH 7.3. Its functional parent is deacetylipecoside aglycone(1+). It is also related to or classified as organic cation, ammonium ion derivative.
The molecule <smiles>COC(=O)C1=C2Nc3ccccc3[C@@]22CCN3CC=C[C@](C1)(C(C)O)[C@@H]23</smiles> is 19-Hydroxytabersonine. It is also related to or classified as alkaloid . It is also related to or classified as methyl ester .
The molecule <smiles>O1CC(CC2=C1C=C(O)C=C2)C3=C(OC)C=C(O)C=C3</smiles> is Isovestitol. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>COC1=C(C=C2C[C@H]3C4=C(C2=C1)C(=C(C=C4CCN3)O)OC)O</smiles> is an aporphine alkaloid that is noraporphine substituted by hydroxy groups at positions 2 and 9 and methoxy groups at positions 1 and 10. Isolated from Litsea glutinosa and Lindera chunii, exhibits inhibitory activity against HIV-1 integrase. It has a role as a metabolite and a HIV-1 integrase inhibitor. It is a member of phenols, an aromatic ether and an aporphine alkaloid. It derives from an aporphine.
The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)CC(F)(F)F)C(=O)N(C[C@@H]1OC)C)C)C</smiles> is 2,2,2-trifluoro-N-[(4R,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]ethanesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCNC(=O)CC[C@@H](C(=O)O)N</smiles> is a N(5)-alkylglutamine where the alkyl group is ethyl. It has been isolated from green tea. It has a role as a neuroprotective agent and a plant metabolite. It is a tautomer of a N(5)-ethyl-L-glutamine zwitterion.
The molecule <smiles>O[C@H]1[C@H](O)[C@@H](O)[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H]1O</smiles> is an inositol phosphate oxoanion obtained by deprotonation of the phospho groups of 1D-myo-inositol 3,4-biphosphate; major species at pH 7.3. It is also related to or classified as inositol phosphate oxoanion.
The molecule <smiles>C1(=CC(C(=CC1O)Cl)O)Cl</smiles> is A cyclohexadienediol that is cyclohexa-2,5-diene-1,4-diol in which positions 2 and 5 are substituted by chlorines. It has the role of bacterial xenobiotic metabolite. It is also related to or classified as cyclohexadienediol . It is also related to or classified as organochlorine compound . It is also related to or classified as organic hydroxy compound.
The molecule <smiles>C=1(C[C@]2([C@@]3([NH+](CC=C2)CC[C@]43C5=C(NC41)C=CC=C5)[H])[C@@H](C)O)C(=O)OC</smiles> is an ammonium ion derivative resulting from the protonation of the tertiary amino group of (-)-(R)-19-hydroxytabersonine. The major species at pH 7.3. It is a conjugate acid of 19-Hydroxytabersonine. It is also related to or classified as indole alkaloid cation, ammonium ion derivative.
The molecule <smiles>C([C@@H]([C@H]([C@@H](C(=O)C(=O)O)O)O)O)O</smiles> is a ketoaldonic acid. It derives from a L-idonic acid and a L-gulonic acid. It is a conjugate acid of a 2-dehydro-L-idonate.
The molecule <smiles>[H][C@]12SCC(CSc3cnns3)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\c1csc(N)n1)C(O)=O</smiles> is A second generation cephalosporin antibiotic. It has the role of antibacterial drug. It is a conjugate acid of cefuzonam(1-). It is also related to or classified as cephalosporin .
The molecule <smiles>O=C1CCCC(=O)C1</smiles> is A cyclohexanedione carrying oxo substituents at positions 1 and 3. It is also related to or classified as cyclohexanedione . It is also related to or classified as beta-diketone.
The molecule <smiles>CCCN1C[C@@H]([C@@H](CN(C(=O)C2=C(C=C(C=C2)NS(=O)(=O)C)OC[C@H]1C)C)OC)C</smiles> is N-[(5S,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-propyl-11-oxa-3,8-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>CC(C=C(C1=CC=CS1)C2=CC=CS2)N(C)C</smiles> is n,N-Dimethylbut-3-en-2-amine in which each of the hydrogens at position 4 is substituted by a 2-thienyl group. An opioid analgesic drug, it is controlled under the UN Single Convention on Narcotic Drugs (1961), but is used in veterinary medicine, particularly in Japan. It has a role as an opioid analgesic. It is a member of thiophenes and a tertiary amine.
The molecule <smiles>[H]C(C(=O)C(Cl)C(O)=O)=C(Cl)C(O)=O</smiles> is an alpha,omega-dicarboxylic acid that is hexanedioic acid containing a double bond between positions 2 and 3, an oxo group at position 4, and two chlorine atoms (at positions 2 and 5). Its functional parent is 4-oxohex-2-enedioic acid. It is a conjugate acid of 2,5-dichloro-4-oxohex-2-enedioate(2-).   It is also related to or classified as organochlorine compound . It is also related to or classified as alpha,omega-dicarboxylic acid, oxo dicarboxylic acid.
The molecule <smiles>[C@@]123CC[NH+]4[C@]3([C@](CC(=C2NC5=C1C=CC=C5)C(OC)=O)(CCC4)[C@H](O)C)[H]</smiles> is an ammonium ion resulting from the protonation of the tertiary amino group of (-)-minovincinine. The major species at pH 7.3. It is a conjugate acid of (-)-minovincinine. It is also related to or classified as indole alkaloid cation, ammonium ion derivative.
The molecule <smiles>CCN(CC)C(=O)OC1=C(C(=O)C2=C(C)C3=C(C=C2)N(C)C(=O)N(C2=CC(Cl)=CC=C2)C3=O)C(C)=NN1C</smiles> is A member of the class of quinazolines that is 1-methylquinazoline-2,4(1H,3H)-dione substituted by 3-chlorophenyl, methyl, and {5-[(diethylcarbamoyl)oxy]-1,3-dimethyl-1H-pyrazol-4-yl}carbonyl groups at positions 3, 5, and 6, respectively. It is a herbicide developed by Liaoning Cynda Chemical Co. Ltd. It has the role of herbicide. It has the role of EC 1.13.11.27 (4-hydroxyphenylpyruvate dioxygenase) inhibitor. It is also related to or classified as carbamate ester, pyrazoles, quinazolines, aromatic ketone, monochlorobenzenes.
The molecule <smiles>C1[C@@H](C[NH2+][C@@H]1C(=O)[O-])O</smiles> is an amino acid zwitterion arising from transfer of a proton from the carboxy to the amino group cis-4-hydroxy-L-proline; major species at pH 7.3. It is a tautomer of a cis-4-hydroxy-L-proline.
The molecule <smiles>[H]C(=O)[C@H](O)[C@@H](O)CC(=O)C([O-])=O</smiles> is the anion resulting from the removal of a proton from the carboxylic acid group of 5-dehydro-4-deoxy-D-glucuronic acid. It is also related to or classified as glucuronates.
The molecule <smiles>CCCCCCCC(=O)C(O)=O</smiles> is A nine-carbon straight-chain 2-oxo monocarboxylic acid. Its functional parent is nonanoic acid. It is a conjugate acid of 2-oxononanoate. It is also related to or classified as 2-oxo monocarboxylic acid .
The molecule <smiles>c1cc2ccccc2[nH]1</smiles> is 1H-indole. It has the role of Escherichia coli metabolite. It is also related to or classified as indole . It is also related to or classified as polycyclic heteroarene.
The molecule <smiles>CCCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@H](CN[C@H](CO2)C)C)OC)C</smiles> is N-[(5S,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-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=CCC(=O)C(=O)[O-]</smiles> is a 2-oxo monocarboxylic acid anion. It derives from a pent-4-enoate. It is a conjugate base of a 2-oxopent-4-enoic acid. It is a tautomer of a 2-hydroxypenta-2,4-dienoate.
The molecule <smiles>C=1(C[C@@]2([C@]3(N(CCC2)CC[C@@]43C5=C(NC41)C=CC=C5)[H])[C@H](C)O)C(=O)OC</smiles> is A monoterpenoid indole alkaloid that is (+)-vincadifformine which carries a hydroxy group at position 19S. A natural product found in several plant species including Alstonia venenata and Catharanthus trichophyllus. 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 Aspidosperma alkaloid, organic heteropentacyclic compound, alkaloid ester, secondary amino compound, tertiary amino compound, monoterpenoid indole alkaloid.
The molecule <smiles>COC1=C2C(=C(C=C1)C(=O)N=C3C(=CN(C=C3Cl)O)Cl)C=CC(=N2)C(F)(F)F</smiles> is an aromatic amide resulting from the formal condensation of the carboxy group of 8-methoxy-2-(trifluoromethyl)quinoline-5-carboxylic acid with the primary amino group of 3,5-dichloropyridin-4-amine 1-oxide. It is a potent inhibitor of phosphodiesterase IV (PDE4). It has a role as a phosphodiesterase IV inhibitor. It is a member of pyridine N-oxides, a chloropyridine, a monocarboxylic acid amide, a member of quinolines, an aromatic ether, an aromatic amide and an organofluorine compound.
The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCC/C=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 2,3-trans-enoyl CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (2E,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl-CoA; major species at pH 7.3. It is a conjugate base of a (2E,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl-CoA.
The molecule <smiles>C=Cc1ccc2ccccc2c1</smiles> is A vinylnaphthalene carrying a vinyl group at position 2. It is also related to or classified as vinylnaphthalene .
The molecule <smiles>O=C(O)C=CC=C[C@H]1C(=C[C@@H](OC)[C@@H]2[C@@H]1[C@@H](C[C@@H](C2)CO)C)C</smiles> is Tanzawaic acid S. It is also related to or classified as medium-chain fatty acid .
The molecule <smiles>CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C1=CCCC=C1</smiles> is cyclohexa-1,5-diene-1-carbonyl-CoA. Its functional parent is coenzyme A. Its functional parent is cyclohexa-1,5-diene-1-carboxylic acid. It is a conjugate acid of cyclohexa-1,5-diene-1-carbonyl-CoA(4-). It is also related to or classified as 2-enoyl-CoA.
The molecule <smiles>C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])O)O)N=C(NC2=O)N</smiles> is a nucleoside triphosphate(4-) obtained by global deprotonation of the triphosphate OH groups of GTP; major species present at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a GTP(3-).
The molecule <smiles>CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC1c2ccccc2CCc2ccccc12</smiles> is an azabicycloalkane that is the 10,11-dihydro-5H-dibenzo[a,d]cyclohepten-5-yl ether of tropine. It has the role of H1-receptor antagonist. It has the role of muscarinic antagonist. It has the role of parasympatholytic. Its functional parent is tropine. It is also related to or classified as ether . It is also related to or classified as azabicycloalkane.
The molecule <smiles>C=1(C[C@@]2([C@]3([NH+](CCC2)CC[C@@]43C5=C(NC41)C=CC=C5)[H])[C@H](C)O)C(=O)OC</smiles> is an ammonium ion resulting from the protonation of the tertiary amino group of (+)-minovincinine. The major species at pH 7.3. It is a conjugate acid of (+)-minovincinine. It is also related to or classified as indole alkaloid cation, ammonium ion derivative.
The molecule <smiles>O1CC(CC2=C1C=C(O)C=C2)C3=CC(OC)=C(O)C=C3</smiles> is 4',7-Dihydroxy-3'-methoxyisoflavan. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>CC(=O)N[C@H]1C(O)O[C@H](COS(O)(=O)=O)[C@H](O)[C@@H]1O[C@@H]1OC(=C[C@H](O)[C@H]1O)C(O)=O</smiles> is 2-acetamido-2-deoxy-3-O-(4-deoxy-alpha-L-threo-hex-4-enopyranosyluronic acid)-6-O-sulfo-D-glucopyranose. It is a conjugate acid of 2-acetamido-2-deoxy-3-O-(4-deoxy-alpha-L-threo-hex-4-enopyranosyluronate)-6-O-sulfonato-D-galactopyranose(2-). It is also related to or classified as (4-deoxygluc-4-enosyluronic acid)-(1->3)-N-acetyl-D-galactosamine sulfate, alpha,beta-unsaturated monocarboxylic acid.
The molecule <smiles>CCCCC/C=C\\C/C=C\\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 a medium-chain unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of cis,cis-dodeca-3,6-dienoic acid. It has a role as a human metabolite and a mouse metabolite. It is a medium-chain fatty acyl-CoA and an unsaturated fatty acyl-CoA. It derives from a cis,cis-dodeca-3,6-dienoic acid and a coenzyme A. It is a conjugate acid of a (3Z,6Z)-dodecadienoyl-CoA(4-).
The molecule <smiles>O([C@H]1[C@@H](O)[C@H](O)[C@@H](O[C@H]1C)O)[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO</smiles> is A glycosylfucose consisting of beta-D-galactopyranose and alpha-L-fucopyranose residues joined in sequence by a (1->4) glycosidic bond. Its functional parent is beta-D-galactose. Its functional parent is alpha-L-fucose. It is also related to or classified as glycosylfucose.
The molecule <smiles>CCCCC\C=C/C\C=C/C=C/C(O)CCCCCCC(O)=O</smiles> is A hydroxyeicosatrienoic acid that consists of 9E,11Z,14Z-eicosatrienoic acid bearing an 8-hydroxy substituent. It has the role of metabolite. Its functional parent is all-cis-icosa-8,11,14-trienoic acid. It is also related to or classified as HETrE.
The molecule <smiles>O1C(C2OC3=C(C2O)C=4N(C=5C(C(=O)C4C(O)=C3)=CC=CC5)C)(C1)C</smiles> is 1-Hydroxyrutacridone epoxide. Its functional parent is acridone. It is also related to or classified as acridines.
The molecule <smiles>CCC(C)CC(C)/C=C(\\C)/C=C/C(=O)[C@@H]1[C@@H]2C3=COC(=CC3=CC(=O)[C@@]2(OC1=O)C)[C@@H]4[C@H](C[C@H](CC4=O)O)C</smiles> is an azaphilone that is 9,9a-dihydro-6H-furo[2,3-h]isochromene-6,8(6aH)-dione substituted by a 4-hydroxy-2-methyl-6-oxocyclohexyl group at position 3, a methyl group at position 6a and a 4,6,8-trimethyldeca-2,4-dienoyl group at position 9. Isolated from Chaetomium longirostre, it exhibits cytotoxic and antimalarial activities. It has a role as an antineoplastic agent, an antimalarial and a Chaetomium metabolite. It is an azaphilone, a gamma-lactone and an organic heterotricyclic compound.
The molecule <smiles>CCCCCCNC(=O)N1C=C(C(=O)NC1=O)F</smiles> is Carmofur. It is also related to or classified as organohalogen compound . It is also related to or classified as pyrimidines.
The molecule <smiles>O=C1CCc2ccccc12</smiles> is an indanone that consists of 2,3-dihydro-1H-indene substituted by an oxo group at position 1. It is also related to or classified as indanone.
The molecule <smiles>C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)Br)O[C@H]1CN(C)C(=O)CCN3CCCCC3)[C@@H](C)CO</smiles> is N-[[(4S,5R)-8-bromo-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-N-methyl-3-(1-piperidinyl)propanamide. Its functional parent is beta-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>O1CC(CC=2C1=CC(O)=C(OC)C2)C3=CC=C(O)C=C3</smiles> is 4',7-Dihydroxy-6-methoxyisoflavan. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)O[C@H](CO)COP(=O)(O)OC[C@@H](C(=O)O)N</smiles> is a 2-acyl-sn-glycero-3-phosphoserine in which the acyl group is specified as oleoyl. It derives from an oleic acid. It is a conjugate acid of a 2-oleoyl-sn-glycero-3-phosphoserine(1-).
The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3=NC4=CC=CC=C4S3)C(=O)N(C[C@H]1OC)C)C)CC5=CC=NC=C5</smiles> is N-[(4R,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(pyridin-4-ylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1,3-benzothiazole-2-carboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>O=C1CCCC=C1</smiles> is A cyclohexenone having its C=C double bond at the 2-position. It is also related to or classified as cyclohexenone .
The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)CN(C)C)C(=O)N(C[C@H]1OC)C)C)C(=O)C3CCCCC3</smiles> is N-[(5S,6R,9R)-8-[cyclohexyl(oxo)methyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-(dimethylamino)acetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C/C=C(\\C)/C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@@]([C@H](C)O)(C(C)C)O</smiles> is a but-2-enoate ester obtained by formal condensation of the carboxy group of (2E)-2-methylbut-2-enoic acid with the 1-hydroxy group of (1R,7aR)-7-({[(2S,3S)-2,3-dihydroxy-2-isopropylbutanoyl]oxy}methyl)-2,3,5,7a-tetrahydro-1H-pyrrolizin-1-ol. It is a but-2-enoate ester and a member of pyrrolizines.
The molecule <smiles>[H][C@]12SCC(CSc3nnnn3C)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\c1csc(N)n1)C([O-])=O</smiles> is the anion of cefmenoxime. It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>O(C1CC(CC2=C(NCCN(C)C)C(=O)C=C(NC(=O)C(=CC=CC(OC)C(OC(=O)N)C(=CC(C1O)C)C)C)C2=O)C)C</smiles> is 17-Dimethylaminogeldanamycin. It is also related to or classified as enamine . It is also related to or classified as enone .
The molecule <smiles>O1C[C@@H](CC2=C1C=C(O)C=C2)C3=CC(OC)=C(O)C=C3</smiles> is 3'-O-Methylequol. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>CC1=NC(=C(O1)C(F)(F)F)C(=NOC(=O)C2=CC=CC=C2Cl)N</smiles> is 2-chlorobenzoic acid [[amino-[2-methyl-5-(trifluoromethyl)-4-oxazolyl]methylidene]amino] ester. It is also related to or classified as organohalogen compound . It is also related to or classified as carbonyl compound.
The molecule <smiles>C[C@H]1CC(=O)O[C@H]1[C@]2(CC(=O)C3=C(O2)C=CC(=C3O)C4=C5C(=C(C=C4C)O)C(=O)C[C@@](O5)(C)[C@H]6[C@@H](CC(=O)O6)O)C</smiles> is a chromanone isolated from the marine derived fungus Monodictys putredinis and exhibits inhibitory activity against P450. It has a role as a metabolite, a P450 inhibitor and an antineoplastic agent. It is a gamma-lactone, a secondary alcohol and a chromanone.
The molecule <smiles>O=C1C([C@H]2[C@](C=3C([C@]4([C@]([C@@H]([C@H](CO)CCC=C(C)C)CC4)(C)CC3)C)=CC2)(C)CC1)(C)C</smiles> is 21-hydroxylanosta-7 : 9( 11) -24-trien-3-one. It is also related to or classified as triterpenoid .
The molecule <smiles>[H][C@@]12CC(C)(C)CC[C@@]1(CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O)[C@@](C)(C(O)=O)[C@]3([H])CC[C@@]12C)C(O)=O</smiles> is A pentacyclic triterpenoid that is olean-12-ene substituted by carboxy groups at positions 23 and 28 and a hydroxy group at position 3 (the 3beta stereoisomer). It has the role of metabolite. It has the role of antibacterial agent. It is a conjugate acid of gypsogenate(2-). It is also related to or classified as hydroxy carboxylic acid, pentacyclic triterpenoid.
The molecule <smiles>CCOC(=O)C1=CC=C(C=C1)OS(=O)(=O)[O-]</smiles> is a phenyl sulfate oxoanion that is the conjugate base of ethyl 4-hydroxybenzoate sulfate, obtained by deprotonation of the sulfo group; major species at pH 7.3. It is a conjugate base of an ethyl 4-hydroxybenzoate sulfate.
The molecule <smiles>N=1C=C(C=CC1)/C=C/C(C2=CC=NC=C2)=O</smiles> is A member of the class of pyridines that is pyridine substituted by a 3-oxo-3-(pyridin-4-yl)prop-1-en-1-yl group at position 3. An inhibitor of PFKFB3 kinase, an enzyme with a key role in glycolysis. It has the role of autophagy inducer. It has the role of EC 2.7.1.105 (6-phosphofructo-2-kinase) inhibitor. It has the role of antineoplastic agent. It has the role of angiogenesis inhibitor. It has the role of apoptosis inducer.  It is also related to or classified as enone . It is also related to or classified as pyridines.
The molecule <smiles>C1=CC(=CC=C1[N+](=O)[O-])O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O</smiles> is an alpha-D-glucoside that is beta-D-glucopyranose in which the anomeric hydroxy hydrogen is replaced by a 4-nitrophenyl group. It has a role as a chromogenic compound. It is a member of nitrobenzenes, a monosaccharide derivative and an alpha-D-glucoside. It derives from a 4-nitrophenol.
The molecule <smiles>[O-]C(=O)C(=O)CF</smiles> is the anion of 3-fluoropyruvic acid. Its functional parent is pyruvate. It is also related to or classified as 2-oxo monocarboxylic acid anion .
The molecule <smiles>CC(C)CCCC(C)CCCC(C)CCCC(C)C([O-])=O</smiles> is A methyl-branched fatty acid anion that is the conjugate base of pristanic acid, obtained by 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 2-methyl fatty acid anion . It is also related to or classified as methyl-branched fatty acid anion.
The molecule <smiles>S([C@@]12N(C(=O)[C@@H]3C[C@H]4[C@H](N3C1=O)[C@@H](O)CCC4=O)[C@@H]5[C@@H](O)CCC([C@@H]5C2)=O)C</smiles> is Penicibrocazine A. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.