mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>S([C@@]12N(C(=O)/C(=C/C3=CC=CC=C3)/NC1=O)[C@@H]4[C@@H](O)C=CC=C4C2)C</smiles> is Phomazine A. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@H](C)CO)C)CN(C)C</smiles> is N-[(3S,9S,10S)-9-[(dimethylamino)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]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(=O)[O-])N)O</smiles> is the D-enantiomer of threoninate. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a D-threonine. It is an enantiomer of a L-threoninate.
The molecule <smiles>C1CCC(CC1)C(=O)N2[C@H]([C@H](C23CN(C3)C(=O)C4=CC(=CC=C4)F)C5=CC=CC=C5)CO</smiles> is cyclohexyl-[(2R,3R)-6-[(3-fluorophenyl)-oxomethyl]-2-(hydroxymethyl)-3-phenyl-1,6-diazaspiro[3.3]heptan-1-yl]methanone. It is also related to or classified as benzenes, ring assembly, azetidines.
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)CNC</smiles> is (3R,9R,10S)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one. 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)Cl)[C@@H](C)CO)C)CN(C)C</smiles> is 4-chloro-N-[(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]benzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>COC1=CC=CC=C1C=C2C(=O)N3C(=NC(=N3)C4=CC=CO4)S2</smiles> is 2-(2-furanyl)-5-[(2-methoxyphenyl)methylidene]-6-thiazolo[3,2-b][1,2,4]triazolone. It is also related to or classified as organic heterobicyclic compound, organonitrogen heterocyclic compound, organosulfur heterocyclic compound.
The molecule <smiles>N1=C(C)C(NC(N1)=O)=O</smiles> is A nucleobase analogue that is thymine in which the CH group at position 6 is replaced by nitrogen. It has the role of EC 2.6.1.40 [(R)-3-amino-2-methylpropionate--pyruvate transaminase] inhibitor. It has the role of Mycoplasma genitalium metabolite. It is also related to or classified as 1,2,4-triazines, cyclic ketone, nucleobase analogue.
The molecule <smiles>C(=O)(C(=O)[O-])[O-]</smiles> is a dicarboxylic acid dianion obtained by deprotonation of both carboxy groups of oxalic acid. It has a role as a human metabolite and a plant metabolite. It is an oxalate and a dicarboxylic acid dianion. It is a conjugate base of an oxalate(1-).
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-])O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)N</smiles> is a nucleotide-sugar oxoanion resutling from the deprotonation of both free OH groups of the diphosphate group of ADP alpha-D-glucoside. It has a role as a human metabolite. It is a NDP-alpha-D-glucose(2-) and a ribonucleoside 5'-diphosphate-alpha-D-glucose(2-). It is a conjugate base of an ADP alpha-D-glucoside.
The molecule <smiles>N1=C(N=C(C=C1)C=2N(C(=NC2C3=CC=C(C(=C3)Cl)Cl)C4CCN(CC4)C)CCC)NC5CC5</smiles> is A member of the class of piperidinylimidazoles that is 1-methyl-4-(1-propylimidazol-2-yl)piperidine carrying additional 3,4-dichlorophenyl and 2-(cyclopropylamino)pyrimidin-4-yl substituents at positions 4 and 5 respectively. It has the role of c-Jun N-terminal kinase inhibitor. It is also related to or classified as dichlorobenzene . It is also related to or classified as aminopyrimidine, piperidinylimidazole, tertiary amino compound, cyclopropanes.
The molecule <smiles>O=CC=1NC(COCCC2=CC=C(OC)C=C2)=CC1</smiles> is Papupyrrolal. It is also related to or classified as alcohol . It is also related to or classified as phenols .
The molecule <smiles>CC1([C@@H]2CC[C@]1(C(=O)C2)CS(=O)(=O)[O-])C</smiles> is the S enantiomer of camphorsulfonate. It is a conjugate base of a (S)-camphorsulfonic acid. It is an enantiomer of a (R)-camphorsulfonate.
The molecule <smiles>C=1C2=C(C=CC1)C(=CN2)C(C#N)=O</smiles> is A member of the class of indoles that is 1H-indole which is substituted by a nitriloacetyl group at the 3 position. It has the role of Arabidopsis thaliana metabolite. It is also related to or classified as indoles, alpha-ketonitrile.
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=C(ON=C3C)C</smiles> is 1-[[(3S,9R,10S)-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-(3,5-dimethyl-4-isoxazolyl)-1-methylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCC/C=C\\C/C=C\\CCOS(=O)(=O)[O-]</smiles> is an organosulfate oxoanion that is the conjugate base of (3Z,6Z)-dodeca-3,6-dien-1-yl hydrogen sulfate. Isolated from Daphnia pulex, it induces morphological changes of phytoplankton Scenedesmus gutwinskii. It has a role as a Daphnia pulex metabolite and a kairomone. It is a conjugate base of a (3Z,6Z)-dodeca-3,6-dien-1-yl hydrogen sulfate.
The molecule <smiles>C1=CC(=C(C=C1CC(C(=O)O)N)[N+](=O)[O-])O</smiles> is a nitrotyrosine comprising tyrosine having a nitro group at the 3-position on the phenyl ring. It is a nitrotyrosine, a non-proteinogenic alpha-amino acid, a member of 2-nitrophenols and a C-nitro compound.
The molecule <smiles>O[C@H]1[C@@H](O)C(Cl)=C(Cl)C=C1Cl</smiles> is (1S,2R)-3,4,6-trichlorocyclohexa-3,5-diene-1,2-diol. Its functional parent is cis-cyclohexa-3,5-diene-1,2-diol. It is also related to or classified as organochlorine compound .
The molecule <smiles>CC1=CC=CC(C1(C(=O)[O-])O)O</smiles> is the conjugate base of 1,6-dihydroxy-2-methylcyclohexa-2,4-dienecarboxylic acid; major species at pH 7.3. It is a conjugate base of a 1,6-dihydroxy-2-methylcyclohexa-2,4-dienecarboxylic acid.
The molecule <smiles>C=1C2=C(C(=CC1)O)C(=CN2)C(C#N)=O</smiles> is A member of the class of hydroxyindoles that is 1H-indol-4-ol which is substituted by a nitriloacetyl group at the 3 position. It has the role of Arabidopsis thaliana metabolite. It is also related to or classified as alpha-ketonitrile, hydroxyindoles.
The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC(=CC=C3)Cl)C(=O)N(C[C@H]1OC)C)C)C(=O)CC4=CN=CC=C4</smiles> is 3-chloro-N-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[1-oxo-2-(3-pyridinyl)ethyl]-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>CC1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O</smiles> is a methyluridine having a single methyl substituent at the 5-position on the uracil ring. It has a role as a human metabolite, an Escherichia coli metabolite and an antigen.
The molecule <smiles>O=C(O)[C@]12[C@H](O)[C@@H](O)[C@H](O)[C@]([C@@H]1CC=C3[C@@H]2CC[C@@]4([C@@]3(CC[C@]5([C@H]4CC[C@@H]5C(C)C)C)C)C)(C(=O)O)C</smiles> is Polytolypin. It is a conjugate acid of polytolypin(2-). It is also related to or classified as triterpenoid .
The molecule <smiles>C(CC(=O)N[C@@H](CS[Se])C(=O)NCC(=O)[O-])[C@@H](C(=O)[O-])[NH3+]</smiles> is an carboxylic acid anion resulting from the deprotonation of both carboxy groups and the protonation of the primary amino group of glutathione. The major species at pH 7.3. It is a conjugate base of a glutathioselenol.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1OC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)O)NC(=O)C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COS(=O)(=O)[O-])O)O)O)O)CO)O)O</smiles> is an organosulfate oxoanion that is the conjugate base of N-acetyl-beta-D-galactosaminyl-(1->6)-[6-O-sulfo-beta-D-glucosyl-(1->3)]-N-acetyl-beta-D-galactosamine, arising from deprotonation of the sulfate OH group. It is a conjugate base of a N-acetyl-beta-D-galactosaminyl-(1->6)-[6-O-sulfo-beta-D-glucosyl-(1->3)]-N-acetyl-beta-D-galactosamine.
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCC(F)(F)F)[C@@H](C)CO)C)CNC</smiles> is 4,4,4-trifluoro-N-[(3S,9S,10S)-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]butanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)C4=CC(=C(C=C4)O)OC)O</smiles> is a member of the class of benzoyl-CoAs having 4-hydroxy-3-methoxybenzoyl (also known as vanilloyl) as the aroyl group. A potential intermediate of vanillate biosynthesis.
The molecule <smiles>C=1(/C=C/2\NC(=O)C(=C2C=C)C)NC(=C(C1C)CCC(=O)O)CC=3NC(/C=C/4\NC(C(=C4C=C)C)=O)=C(C3CCC(=O)O)C</smiles> is A biladiene that is a linear tetrapyrrole and a regioisomer of bilirubin IXalpha, in which the dipyrroles are of endovinyl type only. It is also related to or classified as dicarboxylic acid, biladienes.
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC=C3)[C@H](C)CO)C)CNC</smiles> is 1-[(3S,9R,10S)-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]-3-phenylurea. 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)COC)C(=O)N(C[C@H]1OC)C)C)CC3=CC=CC=N3</smiles> is 2-methoxy-N-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-pyridinylmethyl)-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>[H][C@]12SCC(CSc3nnnn3CS(O)(=O)=O)=C(N1C(=O)[C@H]2NC(=O)[C@H](O)c1ccccc1)C(O)=O</smiles> is A cephalosporin bearing {[1-(sulfomethyl)-1H-tetrazol-5-yl]sulfanyl}methyl and (R)-2-hydroxy-2-phenylacetamido groups at positions 3 and 7, respectively, of the cephem skeleton. It has the role of antibacterial drug. It is a conjugate acid of cefonicid(2-). It is also related to or classified as cephalosporin .
The molecule <smiles>CCC1=C(C(=NC=N1)NCCOC2=C(C(=C(C=C2)CCOCC)C)C)Cl</smiles> is a pyrimidinamine insecticide, a pyrimidinamine acaricide and an aminopyrimidine. It has a role as a mitochondrial NADH:ubiquinone reductase inhibitor.
The molecule <smiles>C1C2=C(C(=C(C(=C2Cl)Cl)Cl)Cl)C(=O)O1</smiles> is a member of the class of 2-benzofurans that is 2-benzofuran-1(3H)-one in which all or the hydrogens attached to the benzene ring are replaced by chlorines. A fungicide used for the control of rice blast, it is not approved for use within the European Union. It has a role as a melanin synthesis inhibitor and an antifungal agrochemical. It is a propan-1-ol, a gamma-lactone, a tetrachlorobenzene and an organic heterobicyclic compound. It derives from a 2-benzofuran-1(3H)-one.
The molecule <smiles>O=C1C2=C(O)C=CC=C2[C@@]3(O)CC(C[C@]14C3=C[C@@H](CC(=O)O)O[C@@H]4CCC)=O</smiles> is Ruthmycin. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>BrC1=CC=C(\C=C\CNCCNS(=O)(=O)C2=CC=CC3=C2C=CN=C3)C=C1</smiles> is A N-[2-(4-bromocinnamylamino)ethyl]isoquinoline-5-sulfonamide in which the double bond adopts a trans-configuration. It is also related to or classified as N-[2-(4-bromocinnamylamino)ethyl]isoquinoline-5-sulfonamide .
The molecule <smiles>C1(=CC=CC(Cl)=C1C2SCC(N2C3=NC(=CC(=N3)C4=CC=CC=C4)C)=O)Cl</smiles> is 2-(2,6-Dichlorophenyl)-3-(4-methyl-6-phenyl-pyrimidin-2-yl)thiazolidin-4-one. It has the role of anticoronaviral agent. It is also related to or classified as pyrimidines.
The molecule <smiles>C/C=C\\1/C[N+]2=CC[C@@H]1[C@](C3=C(CC2)C4=CC=CC=C4N3)(C=O)C(=O)OC</smiles> is a four-electron reduction will result in CHEBI:9260 It is an organic heterotetracyclic compound, a monoterpenoid indole alkaloid and a methyl ester.
The molecule <smiles>C=1(/C=C/2\NC(=O)C(=C2C)C=C)NC(=C(C1C)CCC(=O)O)CC=3NC(/C=C/4\NC(C(=C4C)C=C)=O)=C(C3CCC(=O)O)C</smiles> is A biladiene that is a linear tetrapyrrole and a regioisomer of bilirubin IXalpha, in which the dipyrroles are of exovinyl type only. It is also related to or classified as dicarboxylic acid, biladienes.
The molecule <smiles>CN1[C@@H]2CC[C@@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4=CC(=CC=C4)Cl)CC(=O)OC</smiles> is 2-[(2R,4aR,12aS)-8-[[(3-chlorophenyl)-oxomethyl]amino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetic acid methyl ester. It is also related to or classified as organohalogen compound . It is also related to or classified as carbonyl compound.
The molecule <smiles>[O-][N+](=O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl</smiles> is A C-nitro compound that is nitrobenzene in which every hydrogen has been replaced by a chlorine. A fungicide used on a variety of crops, including cotton, rice and seed grains, it is no longer approved for use within the European Union. It has the role of antifungal agrochemical. It is also related to or classified as C-nitro compound, pentachlorobenzenes, aromatic fungicide.
The molecule <smiles>CC1=CC=C(C=C1)N2C(=O)C3C4C=CC(C3C2=O)(O4)CNC(=S)NC5=CC=C(C=C5)F</smiles> is 1-(4-fluorophenyl)-3-[[2-(4-methylphenyl)-1,3-dioxo-7,7a-dihydro-3aH-octahydro-1H-4,7-epoxyisoindol-4-yl]methyl]thiourea. Its functional parent is delta-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CC(C)C/C(=N\\O)/C(=O)O</smiles> is a monocarboxylic acid that is 4-methylpentanoic acid in which both methylene hydrogens at positions 2 have been replaced by a hydroxyimino (the E-geoisomer). It is a ketoxime and a monocarboxylic acid. It derives from an isocaproic acid.
The molecule <smiles>C1C2CC3CC1CC(C2)(C3)[NH3+]</smiles> is an ammonium ion derivative and a member of adamantanes. It is a conjugate acid of an amantadine. It derives from a hydride of an adamantane.
The molecule <smiles>C1C[C@H](C[C@@]2([C@@]1([C@@]([C@@](C=C2)(/C=C/C)[H])(\C(\O)=C/3\C(N([C@H](C3=O)CO)C)=O)C)[H])[H])C</smiles> is A member of the class of tetramic acids that is trichosetin in which the hydrogen attached to the lactam nitrogen has been replaced by a methyl group. It is produced by the filamentous fungus Fusarium heterosporum. It has the role of quorum sensing inhibitor. It has the role of antibacterial agent. It has the role of HIV-1 integrase inhibitor. It has the role of fungal metabolite. Its functional parent is trichosetin. It is a conjugate acid of equisetin(1-).   It is also related to or classified as primary alcohol . It is also related to or classified as enol . It is also related to or classified as octahydronaphthalenes, tetramic acids.
The molecule <smiles>CC1=C(C=CC=C1Cl)NC2=CC=CC=C2C(=O)O</smiles> is an aminobenzoic acid that is anthranilic acid in which one of the hydrogens attached to the nitrogen is replaced by a 3-chloro-2-methylphenyl group. Tolfenamic acid is used specifically for relieving the pain of migraine. It also shows anticancer activity. It has a role as a non-steroidal anti-inflammatory drug, a non-narcotic analgesic, an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor and an EC 2.7.1.33 (pantothenate kinase) inhibitor. It is an aminobenzoic acid, an organochlorine compound and a secondary amino compound. It derives from an anthranilic acid.
The molecule <smiles>C1CC=C(C1)C2=CC=C(C=C2)[C@H]3[C@@H]4CNCC(=O)N4[C@@H]3CO</smiles> is (6R,7S,8S)-7-[4-(1-cyclopentenyl)phenyl]-8-(hydroxymethyl)-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)C(=O)C3=CC=NC=C3</smiles> is 2-methoxy-N-[(4R,7R,8S)-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]acetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCC(=O)N1C[C@H]([C@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)C3=NOC(=C3)C)OC[C@H]1C)C)OC)C</smiles> is N-[(5R,6R,9R)-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]-5-methyl-3-isoxazolecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1OP(=O)([O-])[O-])CCC=CCC=CCC</smiles> is (4Z,7Z)-decadienoyl-CoA(4-). It is also related to or classified as polyunsaturated fatty acyl-CoA(4-) . It is also related to or classified as medium-chain 3-substituted propanoyl-CoA(4-) .
The molecule <smiles>CC1=NC2=CC=CC=C2C3=C(C4=CC=CC=C4N13)N</smiles> is 6-methyl-12-indolo[1,2-c]quinazolinamine. It is also related to or classified as organonitrogen heterocyclic compound, organic heterotetracyclic compound.
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)C(=O)CN3CCOCC3</smiles> is 2-methoxy-N-[(5S,6R,9R)-5-methoxy-3,6,9-trimethyl-8-[2-(4-morpholinyl)-1-oxoethyl]-2-oxo-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>C1=C(NC(=C1Br)Br)C(=O)NC[C@@H]2[C@H]([C@@H]([C@@]34[C@H]2[C@]5([C@H](N=C(N5)N)O[C@@H]3N=C(N4)N)O)O)CNC(=O)C6=CC(=C(N6)Br)Br</smiles> is an alkaloid isolated from Stylissa massa. It has a role as an EC 2.5.1.59 (protein geranylgeranyltransferase type I) inhibitor, an animal metabolite and a marine metabolite. It is a member of guanidines, an alkaloid, a pyrrolecarboxamide and an organobromine compound. It is a conjugate base of a massadine(2+).
The molecule <smiles>C[As](O)O</smiles> is a one-carbon compound that is arsonous acid in which the hydrogen attached to arsenic is replaced by a methyl group. It has a role as a carcinogenic agent, a poison and a human xenobiotic metabolite. It is a member of arsonous acids and a one-carbon compound. It derives from an arsonous acid. It is a conjugate acid of a methylarsonite.
The molecule <smiles>CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O</smiles> is A beta-D-galactopyranoside having a methyl substituent at the anomeric position.  It is also related to or classified as beta-D-galactoside . It is also related to or classified as methyl D-galactoside, monosaccharide derivative.
The molecule <smiles>CC1(C[C@H]2C=C([C@H]3[C@]2(C1)C(=C)C(=O)OC3)C(=O)O)C</smiles> is a sesquiterpene lactone obtained by formal dehydrogenation of the 4-methyl position of pentalenolactone D. It has a role as a bacterial metabolite. It is a sesquiterpene lactone, an organic heterotricyclic compound and an alpha,beta-unsaturated monocarboxylic acid. It is a conjugate acid of a pentalenolactone E(1-).
The molecule <smiles>C=1(/C(/N=C(/C(=C/2\N(C(C(=C2C=C)C)=O)[H])/[H])C1C)=N\NC=3C=CC=CC3)CCC(O)=O</smiles> is A hydrazone that is a tautomer of 8-(2-carboxyethyl)-2,7-dimethyl-3-vinyl-9-(phenyldiazenyl)dipyrrin-1(10H)-one. It is also related to or classified as dipyrrins . It is also related to or classified as hydrazone .
The molecule <smiles>O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1OP(=O)([O-])[O-])CCCC=CCC</smiles> is (5Z)-octenoyl-CoA(4-). It is also related to or classified as monounsaturated fatty acyl-CoA(4-) . It is also related to or classified as medium-chain 3-substituted propanoyl-CoA(4-) .
The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3CCOCC3)C(=O)N(C[C@H]1OC)C)C)S(=O)(=O)C4=CC=C(C=C4)Cl</smiles> is N-[(4R,7R,8S)-5-(4-chlorophenyl)sulfonyl-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-oxanecarboxamide. 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/CC1=C2C(=C(C=C1O)O)C(=O)C[C@H](O2)C3=CC=C(C=C3)O)/C)C</smiles> is a trihydroxyflavanone that is (S)-naringenin substituted by a geranyl group at position 8. Isolated from Macaranga bicolor, it exhibits antibacterial and antineoplastic activities. It has a role as a metabolite, an antineoplastic agent and an antibacterial agent. It is a trihydroxyflavanone, a member of 4'-hydroxyflavanones and a (2S)-flavan-4-one. It derives from a (S)-naringenin.
The molecule <smiles>C=CCCCCCCCCC(=O)[O-]</smiles> is an undecenoate that is the conjugate base of 10-undecenoic acid. It has a role as a plant metabolite. It is a conjugate base of a 10-undecenoic acid.
The molecule <smiles>[H][C@]12CC[C@]3(C)[C@]([H])(CC[C@@]3(O)C1=CC(=O)[C@]1([H])C[C@@H](O)[C@@H](O)C[C@]21C)[C@](O)(CO)CCCC(C)(C)O</smiles> is 22-deoxy-20,21-dihydroxyecdysone. Its functional parent is ecdysone. It is also related to or classified as 21-hydroxy steroid, 20-hydroxy steroid.
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)C)[C@@H](C)CO)C)CN(C)CC4CCCCC4</smiles> is N-[(3R,9R,10R)-9-[[cyclohexylmethyl(methyl)amino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-methylbenzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>O1[C@@](CC2=CC=C(O)C=C2)(C(=C(O)C1=O)C3=CC=C(O)C=C3)C(OC)=O</smiles> is major microspecies at pH 7.3. It is also related to or classified as butenolide .
The molecule <smiles>OC1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O[C@]3(O[C@@]([C@@H]([C@H](C3)O)NC(C)=O)([H])[C@@H]([C@@H](CO)O)O)C([O-])=O)O)O)NC(=O)C</smiles> is N-acetyl-alpha-neuraminosyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosamine(1-).  It is also related to or classified as monocarboxylic acid anion . It is also related to or classified as glucosamine oligosaccharide.
The molecule <smiles>C[N+]1=CC=C(C=C1)C2=C3C=CC(=C(C4=NC(=C(C5=CC=C(N5)C(=C6C=CC2=N6)C7=CC=[N+](C=C7)C)C8=CC=[N+](C=C8)C)C=C4)C9=CC=[N+](C=C9)C)N3</smiles> is an organic cation that is porphyrin bearing four 1-methylpyridinium-4-yl groups at the 5-, 10-, 15- and 20-positions. It has a role as a photosensitizing agent, an angiogenesis inhibitor, an antineoplastic agent and an EC 2.7.7.49 (RNA-directed DNA polymerase) inhibitor. It derives from a hydride of a porphyrin.
The molecule <smiles>C1C[C@H](C[C@@]2([C@@]1([C@@]([C@@](C=C2)(/C=C/C)[H])(\C(\O)=C/3\C(N[C@H](C3=O)CO)=O)C)[H])[H])C</smiles> is A member of the class of octahydronaphthalenes that is (2R,4aS,5R,6R,8aS)-2,5-dimethyl-6-[(1E)-prop-1-en-1-yl]-1,2,3,4,4a,5,6,8a-octahydronaphthalene in which the hydrogen at position 5 has been replaced by a (Z)-hydroxy[(5S)-5-(hydroxymethyl)-2,4-dioxopyrrolidin-3-ylidene]methyl group. Produced by the dual culture of Trichoderma harzianum and Catharanthus roseus callus, it exhibits significant antimicrobial activity against Gram-positive bacteria such as Staphylococcus aureus and Bacillus subtilis. It has the role of antibacterial agent. It has the role of phytotoxin. It is a conjugate acid of trichosetin(1-).   It is also related to or classified as primary alcohol . It is also related to or classified as enol . It is also related to or classified as octahydronaphthalenes, tetramic acids.
The molecule <smiles>CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@@H](CN([C@H](CO2)C)CC3=CN=CN=C3)C)OC)C</smiles> is N-[(5R,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(5-pyrimidinylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.