mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C[C@@H]1CN[C@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=CC=C3F)C(=O)N(C[C@H]1OC)C)C</smiles> is 2-fluoro-N-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1COC(=O)C2=CC=CC=C21</smiles> is the simplest member of the class of dihydroisocoumarins that is the 3,4-dihydro derivative of isocoumarin. It derives from an isocoumarin.
The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)S(=O)(=O)C3=CC=CC=C3OC)N=N2)[C@H](C)CO</smiles> is N-[[(8S,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-2-methoxy-N-methylbenzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[C@H]1([C@H]([C@@H]([C@H]2[C@@H]([C@H]1O)O2)O)O)O</smiles> is a conduritol epoxide resulting from the formal epoxidation of the double bond of (-)-conduritol B. It derives from a (-)-conduritol B. It is an enantiomer of a 1-D-1,2-anhydro-myo-inositol.
The molecule <smiles>[Na+].[Na+].[Na+].[H]C(=C([H])c1cc([o+]c2cc3N(CCCS([O-])(=O)=O)C(C)(C)C=C(CS([O-])(=O)=O)c3cc12)-c1ccccc1)C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O</smiles> is an organic trisodium salt having 3-(3-carboxypropyl)-2-{3-[8,8-dimethyl-2-phenyl-6-(sulfonatomethyl)-9-(3-sulfonatopropyl)-8,9-dihydropyrano[3,2-g]quinolin-1-ium-4-yl]prop-2-en-1-ylidene}-3-methyl-1-(3-sulfonatopropyl)indoline-5-sulfonate as the counterion. It has the role of fluorochrome. It is also related to or classified as organic sodium salt.
The molecule <smiles>CC(=O)CCC(=O)C</smiles> is a diketone that is hexane substituted by oxo groups at positions 2 and 5. It is a toxic metabolite of hexane and of 2-hexanone It has a role as a human xenobiotic metabolite and a neurotoxin. It is a diketone and a methyl ketone. It derives from a hydride of a hexane.
The molecule <smiles>CCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@H]([C@@H](CN(C2=O)C)OC)C)C(=O)NC3=CC=CC=C3F)C</smiles> is (4R,7R,8S)-N-(2-fluorophenyl)-8-methoxy-4,7,10-trimethyl-11-oxo-14-(1-oxopropylamino)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C/C=C/CCCCCCCCC=C=CCCCC(=O)O</smiles> is an allenic octadecatrienic acid having the allenic group at position 5 and a trans double bond at the 16-position. It is an allenic fatty acid and an octadecatrienoic acid.
The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)S(=O)(=O)C3=CC=C(C=C3)C4=CC=CC=C4)N=N2)[C@@H](C)CO</smiles> is N-[[(8S,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methyl-4-phenylbenzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(CCNC1=NC=NC2=C1N(C=N2)[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)CO</smiles> is an N-glycosyldihydrozeatin in which the glycosyl fragment is an alpha-D-glucopyranosyl residue located at position 7. It has a role as an Arabidopsis thaliana metabolite.
The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)CC3=CN=CC=C3)N=N2)[C@H](C)CO</smiles> is (8R,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl(3-pyridinylmethyl)amino]methyl]-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=CC3=C(C=C(C=C3[O+]=C2C4=CC(=C(C(=C4)OC)O)OC)O)O)O)O)O</smiles> is an anthocyanin cation that is malvidin substituted at position 3 by a 6-O-acetyl-beta-D-glucosyl residue. It has a role as a metabolite. It is a beta-D-glucoside, an anthocyanin cation and an aromatic ether. It derives from a malvidin.
The molecule <smiles>CC1(OC2=C(O1)C(=CC=C2)OC(=O)NC)C</smiles> is a carbamate ester and a member of benzodioxoles. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, a carbamate insecticide and an agrochemical. It derives from a methylcarbamic acid.
The molecule <smiles>[H][C@@]12CC[C@@]3(C)OC4=C(C[C@]3([H])[C@@]1(C)CC[C@H](O)C2(C)C)C(=O)OC(=C4)C1=CC=CN=C1</smiles> is an organic heterotetracyclic compound that is (3S,4aR,6aR,12aR,12bS)-3-hydroxy-4,4,6a,12b-tetramethyl-1,3,4,4a,5,6,6a,12,12a,12b-decahydro-2H,11H-benzo[f]pyrano[4,3-b]chromen-11-one substituted by a pyridin-3-yl group at position 9 (the 3S,4aR,6aR,12aR,12bS stereoisomer). It has the role of Aspergillus metabolite. It is also related to or classified as delta-lactone .  It is also related to or classified as secondary alcohol . It is also related to or classified as pyridines, organic heterotetracyclic compound, meroterpenoid.
The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)S(=O)(=O)C3=CC=C(C=C3)F)[C@@H](C)CO</smiles> is 4-fluoro-N-[[(8S,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methylbenzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@@H]2[C@H](OC([C@@H]([C@H]2O)NC(=O)C)O)CO)CO)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O[C@@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O)O)NC(=O)C)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)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)O)O)O)NC(=O)C)O)O</smiles> is an amino oligosaccharide that is an undecasaccharide derivative in which two alpha-D-galactosyl-(1->3)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl tetrasaccharide chains are linked (1->3) and (1->6) to the mannose residue of a beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-D-glucosamine trisaccharide. It is an amino oligosaccharide and a glucosamine oligosaccharide.
The molecule <smiles>C[C@]12CC[C@H](C([C@@H]1CC[C@@]3([C@@H]2C=C[C@@]45[C@]3(CC[C@@]6([C@H]4CC(CC6)(C)C)C(=O)O5)C)C)(C)C)O</smiles> is a terpene lactone that is 13,28-epoxyolean-11-en-28-one substituted by an alpha-hydroxy group at position 3. It has been isolated from the leaves and twigs of Fatsia polycarpa. It has a role as a metabolite and a plant metabolite. It is a hexacyclic triterpenoid, a terpene lactone and a secondary alcohol. It derives from a hydride of an oleanane.
The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)S(=O)(=O)C3=CC=CC=C3F)N=N2)[C@@H](C)CO</smiles> is 2-fluoro-N-[[(8S,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methylbenzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@@H](/C=C/CCCCCCCCCC(C)C)O</smiles> is an N-acyl-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine in which the acyl group has 21 carbons and 0 double bonds. It derives from a 15-methylhexadecasphing-4-enine.
The molecule <smiles>O1C(C=C(C=C1C2=CC=CN=C2)[O-])=O</smiles> is an enolate resulting from the deprotonation of the hydroxy group of 4-hydroxy-6-(pyridin-3-yl)-2H-pyran-2-one. Major species at pH 7.3. It is also related to or classified as enolate .
The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)S(=O)(=O)C3=CC=C(C=C3)F)[C@@H](C)CO</smiles> is 4-fluoro-N-[[(8S,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methylbenzenesulfonamide. 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=C(C=CC(=C3)F)F)C(=O)N(C[C@@H]1OC)C)C)C(=O)C4=CC=CC=N4</smiles> is 1-(2,5-difluorophenyl)-3-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[oxo(2-pyridinyl)methyl]-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(C(CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)CC(COC(CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)OC(CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O</smiles> is triarachidonin. Its functional parent is arachidonate. It is also related to or classified as triacylglycerol 60:12 .
The molecule <smiles>[O-]C(=O)C(F)(F)F.[O-]C(=O)C(F)(F)F.NC(=[NH2+])NCCCc1[nH+]ccc2c3ccc(Br)cc3[nH]c12</smiles> is opacaline C. It has the role of metabolite. It is also related to or classified as organic molecular entity.
The molecule <smiles>CNC(=O)C1=CC=CC=C1SC2=CC3=C(C=C2)C(=NN3)/C=C/C4=CC=CC=N4</smiles> is an indazole substituted at position 3 by a 2-(pyridin-2-yl)vinyl group and at position 6 by a 2-(N-methylaminocarboxy)phenylsulfanyl group. Used for the treatment of advanced renal cell carcinoma after failure of a first line systemic treatment. It has a role as an antineoplastic agent, a tyrosine kinase inhibitor and a vascular endothelial growth factor receptor antagonist. It is a member of indazoles, a member of pyridines, an aryl sulfide and a member of benzamides.
The molecule <smiles>[O-]C(=O)C(F)(F)F.[O-]C(=O)C(F)(F)F.NC(=[NH2+])NCCCCc1[nH+]ccc2c3ccc(Br)cc3n(O)c12</smiles> is opacaline B. It has the role of metabolite. It is also related to or classified as organic molecular entity.
The molecule <smiles>CCCCN1C2=C(C=CC(=C2)OC)C3=C1C(=NC=C3)C</smiles> is a member of the class of beta-carbolines that is 9H-beta-carboline substituted by a butyl group at position 9, methoxy group at position 7 and a methyl group at position 1. It is semisynthetic derivative of harmine and has been shown to exhibit significant anti-HIV activity. It has a role as an anti-HIV agent. It is an aromatic ether, a member of beta-carbolines and a semisynthetic derivative. It derives from a harmine.
The molecule <smiles>[O-]C(=O)C(F)(F)F.[O-]C(=O)C(F)(F)F.NC(=[NH2+])NCCCCc1[nH+]ccc2c3ccc(Br)cc3[nH]c12</smiles> is opacaline A. It has the role of metabolite. It is also related to or classified as organic molecular entity.
The molecule <smiles>CCC1=C(NC(=C1C)CC2C(=C(C(=O)N2)C)C=C)CC3=C(C4=C(N3)/C(=C\\5/[C@H]([C@@H]([C@H](N5)C(=O)O)C)CCC(=O)O)/C(=O)C4=O)C</smiles> is a member of the class of bilenes that is 1,2,3,21-tetrahydro-5,7-ethanobilene-a-19(16H),5(1),5(2)-trione which is substituted at positions 2, 8, 13 and 18 by methyl groups and at positions 1, 3, 12 and 17 by carboxy, 2-carboxyethyl, ethyl and vinyl groups, respectively (the 1S,2S,3S diastereoisomer). It has a role as a member of oxidized luciferins. It is a member of bilenes, an oxo dicarboxylic acid, an amino dicarboxylic acid and a non-proteinogenic L-alpha-amino acid. It is a conjugate acid of an oxidized dinoflagellate luciferin(2-).
The molecule <smiles>CCCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@@H]([C@H](CN(C2=O)C)OC)C)C(=O)C3=CC=NC=C3)C</smiles> is N-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[oxo(pyridin-4-yl)methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCC1=CC2=C(N=C(N=C2S1)C)NCC3=CC=CC=C3</smiles> is 6-ethyl-2-methyl-N-(phenylmethyl)-4-thieno[2,3-d]pyrimidinamine. It is also related to or classified as thienopyrimidine . It is also related to or classified as organic heterobicyclic compound, organonitrogen heterocyclic compound, organosulfur heterocyclic compound.
The molecule <smiles>NC(=N)NCCCC[C@@H]1NCCc2c1[nH]c1cc(Br)ccc21</smiles> is (-)-7-bromohomotrypargine. It has the role of metabolite. It is also related to or classified as harmala alkaloid.
The molecule <smiles>[O-][Cr](=O)(=O)[O-]</smiles> is a chromium oxoanion resulting from the removal of two protons from chromic acid. It has a role as an oxidising agent. It is a divalent inorganic anion and a chromium oxoanion. It is a conjugate base of a hydrogenchromate.
The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=C(C=C3)Cl)C(=O)N(C[C@H]1OC)C)C)C</smiles> is 4-chloro-N-[(4R,7R,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]benzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>COC(=O)C(C1=CC=CC=C1Cl)N2CCC3=C(C2)C=CS3</smiles> is 2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetic acid methyl ester. It is also related to or classified as alpha-amino acid ester .
The molecule <smiles>[H][C@@]1(O[C@@H](Oc2ccc(\C=C(/C)C(=O)N[C@@H]3[C@H](O)[C@@H](O)[C@@]4([H])OCO[C@@]4([H])[C@@H]3O)cc2O)[C@@H](O)[C@@H]1O)[C@H](C)O</smiles> is 5''-dihydrohygromycin A. It has the role of metabolite. It is also related to or classified as hydroxycinnamic acid.
The molecule <smiles>CC1=C(C(=CC2=CC3=C(C(=C12)[O-])C(=O)C4=C(C3=O)C=C(C=C4[O-])O)O)C(=O)O</smiles> is a hydroxy monocarboxylic acid anion obtained by deprotonation of the carboxy and 8-hydroxy groups of tetracenomycin D3. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a hydroxy monocarboxylic acid anion and a phenolate anion. It is a conjugate base of a tetracenomycin D3(1-).
The molecule <smiles>[H][C@@]1(O[C@@H](Oc2ccc(\C=C(/C)C(=O)N[C@@H]3[C@H](O)[C@@H](O)[C@@]4([H])OCO[C@@]4([H])[C@@H]3O)cc2O)[C@@H](O)[C@@H]1O)C(C)=O</smiles> is hygromycin A. It has the role of metabolite. It is also related to or classified as hydroxycinnamic acid.
The molecule <smiles>CNC1=NC2=C(C(=O)N1)NC=N2</smiles> is a methylguanine in which the methyl group is located at the N2-position. It has a role as a human metabolite. It is a methylguanine and a secondary amino compound.
The molecule <smiles>CN(C1CCCCC1N2CCCC2)C(=O)C3=CC(=C(C=C3)Cl)Cl</smiles> is 3,4-dichloro-N-methyl-N-[2-(1-pyrrolidinyl)cyclohexyl]benzamide. It is also related to or classified as organohalogen compound . It is also related to or classified as carbonyl compound.
The molecule <smiles>CC\C=C\[C@H]1C\C=C\C=C/[C@H](OC)[C@@H](O)[C@@H](O)[C@@H](C)\C=C\C[C@@H](C)\C=C\C=C(C)\C=C\C(=O)O1</smiles> is chaxalactin C, rel-. It has the role of metabolite. It is also related to or classified as macrolide .
The molecule <smiles>CC1=C(SC(=N1)C2=CC(=C(C=C2)OCC(C)C)C#N)C(=O)O</smiles> is a 1,3-thiazolemonocarboxylic acid that is 4-methyl-1,3-thiazole-5-carboxylic acid which is substituted by a 3-cyano-4-(2-methylpropoxy)phenyl group at position 2. It is an orally-active, potent, and selective xanthine oxidase inhibitor used for the treatment of chronic hyperuricaemia in patients with gout. It has a role as an EC 1.17.3.2 (xanthine oxidase) inhibitor. It is an aromatic ether, a nitrile and a 1,3-thiazolemonocarboxylic acid.
The molecule <smiles>C[C@@H]1CN[C@@H](COC2=C(C=C(C=C2)NC(=O)C3=CC4=C(C=C3)OCO4)C(=O)N(C[C@@H]1OC)C)C</smiles> is N-[(4R,7R,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]-1,3-benzodioxole-5-carboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC\C=C\[C@H]1C\C=C\C=C/[C@H](O)[C@@H](O)[C@@H](O)[C@@H](C)\C=C\C[C@@H](C)\C=C\C=C(C)\C=C\C(=O)O1</smiles> is chaxalactin B, rel-. It has the role of metabolite. It is also related to or classified as macrolide .
The molecule <smiles>C([C@@H]1[C@H]([C@@H](C(O1)O)O)O)OP(=O)([O-])[O-]</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of D-arabinofuranose-5-phosphate; major species at pH 7.3. It is a conjugate acid of a D-arabinofuranose 5-phosphate.
The molecule <smiles>CC\C=C\[C@H]1C\C=C\C=C/[C@H](O)C[C@@H](O)[C@@H](C)\C=C\C[C@@H](C)\C=C\C=C(C)\C=C\C(=O)O1</smiles> is chaxalactin A, (rel)-. It has the role of metabolite. It is also related to or classified as macrolide .
The molecule <smiles>CC(C(CC(=O)O)C(=O)O)(C(=O)O)O</smiles> is a tricarboxylic acid that is butan-2-ol in which a hydrogen from each of positions 2, 3, and 4 has been replaced by carboxy groups. It is a tricarboxylic acid, a methylisocitric acid and a tertiary alcohol. It is a conjugate acid of a 3-hydroxybutane-1,2,3-tricarboxylate.
The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C)C(=O)N(C[C@H]1OC)C)C)CCC(F)(F)F</smiles> is N-[(5S,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(3,3,3-trifluoropropyl)-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>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)C1O)CO[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO[C@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO[C@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)CO[C@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)CO[C@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O)CO[C@H]7O[C@@H]([C@@H](O)[C@H](O)[C@H]7O)CO</smiles> is A glucooligosaccharide consisting of six alpha-D-glucopyranosyl residues and a D-glucopyranosyl residue connected in sequence by (1->6) glycosidic linkages. It is also related to or classified as glucooligosaccharide, heptasaccharide.
The molecule <smiles>C1=CC=CC(CC2=CC(C(=CN2C3=CC=C(C=C3)F)C(=O)N)=O)=C1</smiles> is A member of the class of 4-pyridones that is  nygerone B in which the N-phenyl substituent has been fluorinated at the para position. It has been isolated from Aspergillus niger ATCC 1015. It has the role of Aspergillus metabolite. Its functional parent is nygerone B.  It is also related to or classified as monocarboxylic acid amide .  It is also related to or classified as monofluorobenzenes . It is also related to or classified as 4-pyridones, biaryl.
The molecule <smiles>C1C[NH2+]C[C@H]1OC2=C(C=C(C=C2)C(=O)NC3=CC(=C(C=C3)O[C@H]4CC[NH2+]C4)C5=CC=C(C=C5)F)C6=CC(=C(C=C6)F)F.[Cl-].[Cl-]</smiles> is the hydrochloride salt of 3',4'-difluoro-N-{4'-fluoro-6-[(3S)-pyrrolidin-3-yloxy][biphenyl]-3-yl}-6-[(3S)-pyrrolidin-3-yloxy][biphenyl]-3-carboxamide. It is a beta-catenin/BCL9 protein-protein interaction inhibitor (Ki = 2.1 muM). It has a role as a Wnt signalling inhibitor and an antineoplastic agent. It contains a 3',4'-difluoro-N-{4'-fluoro-6-[(3S)-pyrrolidin-3-yloxy][biphenyl]-3-yl}-6-[(3S)-pyrrolidin-3-yloxy][biphenyl]-3-carboxamide(2+).
The molecule <smiles>COC1=CC=CC(=C1)NC2=NC=NC3=CC=CC=C32</smiles> is A member of the class of quinazolines that is quinazoline which is substituted by a (3-methoxyphenyl)nitrilo group at position 4. It is also related to or classified as monomethoxybenzene, quinazolines, substituted aniline, secondary amino compound.
The molecule <smiles>C=1C=C(C=CC1)CC2=CC(C(C(=O)N)=CN2C3=CC=CC=C3)=O</smiles> is A member of the class of 4-pyridones that is N-phenylpyridin-4-one which is substituted by a benzyl group at position 2 and an aminocarbonyl group at position 5. It has been isolated from Aspergillus niger ATCC 1015. It has the role of Aspergillus metabolite.  It is also related to or classified as monocarboxylic acid amide . It is also related to or classified as 4-pyridones, biaryl.
The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@H]([C@H]2O)O)O[C@H]3[C@@H]([C@H](OC([C@H]3O)O)CO)O)CO)O)O)O)O</smiles> is a mannotriose consisting of two beta-D-mannopyranose residues and a D-mannopyranose residue joined in sequence by (1->4) and (1->3) glycosidic bonds. It derives from a beta-mannobiose.
The molecule <smiles>C[C@@H]1CN[C@H](COC2=C(C=C(C=C2)NC(=O)C3=CC4=C(C=C3)OCO4)C(=O)N(C[C@H]1OC)C)C</smiles> is N-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1,3-benzodioxole-5-carboxamide. 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[N+]2=CC=C(C=C2)C(=O)NN=CC3=CC=C(C=C3)OCC4=CC=CC=C4</smiles> is N-[(4-phenylmethoxyphenyl)methylideneamino]-1-(phenylmethyl)-4-pyridin-1-iumcarboxamide. It is also related to or classified as pyridinemonocarboxylic acid, aromatic carboxylic acid.
The molecule <smiles>C=1C=C(C=CC1)CC2=CC(C(C(=O)NC(C[C@@H](C(O)=O)C)=O)=CN2C3=CC=CC=C3)=O</smiles> is A member of the class of 4-pyridones that is nigerone B in which the nitrogen of the carboxamide has been acylated by a (3S)-3-carboxybutanoyl group. It has been isolated from  Aspergillus niger ATCC 1015. It has the role of Aspergillus metabolite. Its functional parent is nygerone B.   It is also related to or classified as dicarboximide . It is also related to or classified as 4-pyridones, monocarboxylic acid, biaryl.
The molecule <smiles>C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3)O)O</smiles> is a member of the class of 7-hydroxyisoflavones that is 7-hydroxyisoflavone substituted by an additional hydroxy group at position 4'. It has a role as an antineoplastic agent, a phytoestrogen, a plant metabolite, an EC 3.2.1.20 (alpha-glucosidase) inhibitor and an EC 2.7.7.7 (DNA-directed DNA polymerase) inhibitor. It is a conjugate acid of a daidzein(1-).
The molecule <smiles>C(C1=CC(C(=CN1)C(=O)NC(C[C@@H](C(O)=O)C)=O)=O)C=2C=CC=CC2</smiles> is A member of the class of 4-pyridones that is aspernigrin A (2-benzyl-4-pyridone-5-carboxamide) in which the nitrogen of the carboxamide has been acylated by a (3S)-3-carboxybutanoyl group. It has been isolated from Aspergillus niger and several other Aspergillus species. It has the role of Aspergillus metabolite. Its functional parent is aspernigrin A.   It is also related to or classified as dicarboximide . It is also related to or classified as 4-pyridones, monocarboxylic acid.
The molecule <smiles>C1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@H]2[C@H]([C@@H]([C@H](O[C@@H]2O)CO)O)O)O)O)O</smiles> is a disaccharide that is alpha-D-mannopyranose in which the hydroxy group at position 2 has been converted into the corresponding beta-D-arabinopyranoside. It is a beta-D-arabinopyranoside and a glycosylmannose. It derives from an alpha-D-mannose.
The molecule <smiles>CCOC(=O)C1=C(N(C2=CC(=C(C=C21)O)Br)C)CNC3=CC=NC=C3</smiles> is 6-bromo-5-hydroxy-1-methyl-2-[(pyridin-4-ylamino)methyl]-3-indolecarboxylic acid ethyl ester. It is also related to or classified as indolyl carboxylic acid.
The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3CCCCC3)C(=O)N(C[C@@H]1OC)C)C)C(=O)C4=CC=CC=C4</smiles> is N-[(4R,7S,8R)-5-benzoyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclohexanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>COC(=O)[C@@H](C)CC(=O)NC(=O)c1coc(Cc2ccccc2)cc1=O</smiles> is (S)-methyl 4-(6-benzyl-4-oxo-4H-pyran-3-carboxamido)-2-methyl-4-oxobutanoate. It has the role of metabolite. It is also related to or classified as 4-pyranones.
The molecule <smiles>CCN\\1C2=CC=CC=C2O/C1=C\\C=C\\C=C\\C3=[N+](C4=CC=CC=C4O3)CC</smiles> is the cationic form of a C5 cyanine dye having 3-ethyl-1,3-benzoxazol-2(3H)-yl units at each end. It has a role as a fluorochrome. It is a cyanine dye, a member of 1,3-benzoxazoles and a benzoxazolium ion.
The molecule <smiles>CC1=C([C@@H](C(=C(N1)C)C(=O)OCCCN2CCC(CC2)(C3=CC=CC=C3)C4=CC=CC=C4)C5=CC(=CC=C5)[N+](=O)[O-])C(=O)OC</smiles> is (4S)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylic acid O5-[3-(4,4-diphenyl-1-piperidinyl)propyl] ester O3-methyl ester. It is also related to or classified as diarylmethane.
The molecule <smiles>COC(=O)c1coc(Cc2ccccc2)cc1=O</smiles> is 3-Carbomethoxy-6-benzyl-4-pyrone. It has the role of metabolite. It is also related to or classified as pyrans, carbonyl compound.
The molecule <smiles>CN(C)CC1CCCCC1(C2=CC(=CC=C2)OC)O</smiles> is a tertiary alcohol that is cyclohexanol substituted at positions 1 and 2 by 3-methoxyphenyl and dimethylaminomethyl groups respectively. It is a tertiary amino compound, a tertiary alcohol and an aromatic ether. It derives from a cyclohexanol.