The molecule <smiles>C=1C2=C(C(=CC1)O)C(=CN2)C(C#N)=O</smiles> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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 .


The molecule <smiles>C1=C2C(=C3C=C(C(=O)C(=C3OC2=C(C(=C1I)O)I)I)I)C4=C(C(=C(C(=C4Cl)Cl)Cl)Cl)C(=O)O</smiles> is a xanthene dye that is fluorescein bearing bromine substituents at positions 2', 4', 5' and 7' (on the xanthene ring) and iodine substituents at position 2, 3, 4, and 5 (on the phenyl ring). The dipotassium salt is the biological stain 'rose bengal'. It has a role as a fluorochrome. It is a member of benzoic acids, a tetrachlorobenzene, a xanthene dye, a member of phenols and an organoiodine compound. It derives from a fluorescin. It is a conjugate acid of a rose bengal(2-).


The molecule <smiles>CC(=CCC1=C(C(=C2C(=C1O)C(=O)C(=CO2)C3=CC=C(C=C3)O)CC=C(C)C)O)C</smiles> is a member of the class of 7-hydroxyisoflavones that is genistein substituted by prenyl groups at positions 6 and 8. It has been isolated from Derris scandens and Glycyrrhiza uralensis. It has a role as a plant metabolite and an antibacterial agent. It derives from a genistein.


The molecule <smiles>O=C(NCCC(=N)N)C1CC(N)CC1</smiles> <smiles>O=C(NCCC(=N)N)C1CC(N)CC1</smiles> is 3-amino-N-(3-amino-3-iminopropyl)cyclopentane-1-carboxamide. Its functional parent is gamma-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>CC(C)NC(=O)N1[C@@H]([C@H]([C@@H]1CO)C2=CC=CC=C2)CN(C(C)C)C(=O)COC</smiles> <smiles>CC(C)NC(=O)N1[C@@H]([C@H]([C@@H]1CO)C2=CC=CC=C2)CN(C(C)C)C(=O)COC</smiles> is (2R,3R,4S)-2-(hydroxymethyl)-4-[[(2-methoxy-1-oxoethyl)-propan-2-ylamino]methyl]-3-phenyl-N-propan-2-yl-1-azetidinecarboxamide. 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)NC(=O)C3CCCCC3)[C@@H](C)CO)C)CNC</smiles> <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@@H](C)CO)C)CNC</smiles> is N-[(3S,9R,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]cyclohexanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@@]1([C@@H](C2=CC3=NC(=CC4=C(C(=C([N-]4)C=C5[C@@]([C@@H](C(=N5)C=C1[N-]2)CCC(=O)O)(C)CC(=O)N)CC(=O)O)CCC(=O)O)C(=C3CC(=O)O)CCC(=O)O)CCC(=O)O)CC(=O)N.[Ni]</smiles> is a metalloporphyrin that is sirohydrochlorin a,c-diamide in which the four nitrogen atoms are bound to a central nickel atom. It is a metalloporphyrin and a nickel coordination entity. It derives from a sirohydrochlorin. It is a conjugate acid of a nickel-sirohydrochlorin a,c-diamide(6-).


The molecule <smiles>C1(=C(NC(/C(=C/2\NC(C(=C2C=C)C)=O)/[H])=C1C)N=NC=3C=CC(=CC3)S(=O)(=O)O)CCC(O)=O</smiles> <smiles>C1(=C(NC(/C(=C/2\NC(C(=C2C=C)C)=O)/[H])=C1C)N=NC=3C=CC(=CC3)S(=O)(=O)O)CCC(O)=O</smiles> is A synthetic dipyrrin derived from rings A and D of bilirubin IXalpha in which C-9 carries a 2-(4-sulfophenyl)diazenyl substituent. It is also related to or classified as dipyrrins  . It is also related to or classified as monoazo compound .


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)C(=O)C</smiles> <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)C(=O)C</smiles> is N-[(4R,7R,8S)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-fluorobenzamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1=CC(=CC=C1C[C@@H](C(=O)[O-])N)O</smiles> is an optically active form of tyrosinate having L-configuration. It has a role as a fundamental metabolite. It is a tyrosinate(1-) and a L-alpha-amino acid anion. It is a conjugate base of a L-tyrosine and a L-tyrosine zwitterion. It is a conjugate acid of a L-tyrosinate(2-). It is an enantiomer of a D-tyrosinate(1-).


The molecule <smiles>C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C(O)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C</smiles> <smiles>C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C(O)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C</smiles> is Oranabol. It has the role of androgen . It is also related to or classified as 3-hydroxy steroid .


The molecule <smiles>CC1=C(C(=NO1)C)CSC2=NC3=C(C4=C(S3)CCCC4)C(=O)N2CC=C</smiles> <smiles>CC1=C(C(=NO1)C)CSC2=NC3=C(C4=C(S3)CCCC4)C(=O)N2CC=C</smiles> is 2-[(3,5-dimethyl-4-isoxazolyl)methylthio]-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one. It is also related to or classified as organic heterobicyclic compound , organonitrogen heterocyclic compound , organosulfur heterocyclic compound .


The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C([O+]=C4C=C(C=C(C4=C3)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)C6=CC(=C(C=C6)O)O)O)O)O)O)O)O</smiles> is an anthocyanin cation that is cyanidin in which the hydroxyl hydrogens at positions 3 and 5 are replaced by rutinosyl and glucosyl residues respectively. It is a rutinoside, an anthocyanin cation, a disaccharide derivative and a 5-hydroxyanthocyanin O-beta-D-glucoside. It derives from a cyanidin cation. It is a conjugate acid of a cyanidin 3-O-rutinoside 5-O-beta-D-glucoside betaine.


The molecule <smiles>CCCCCCCCCCCC(=O)O[C@@H]1[C@@H]([C@H]([C@@H](O[C@H]1O[C@H]2[C@@H](O[C@@H]3[C@@H]([C@@H]2OC(=O)CCCCCCCCC[C@@H](O[C@H]4[C@H](O3)[C@H]([C@H]([C@H](O4)C)O)O)CCCCC)O)C)C)O[C@H]5[C@@H]([C@@H]([C@H]([C@@H](O5)C)OC(=O)[C@@H](C)CC)O)OC(=O)/C=C/C6=CC=CC=C6)O[C@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)C)O)O)O</smiles> is a resin glycoside that is the pentasaccharide derivative of jalapinolic acid. Isolated from the aerial parts of Ipomoea pes-caprae, it has been found to exhibit potential inhibitory effect against multidrug resistance in the human breast cancer cell line. It has a role as a metabolite. It is a cinnamate ester, a macrocyclic lactone, a pentasaccharide derivative, a resin glycoside and a dodecanoate ester. It derives from a (S)-2-methylbutyric acid, a trans-cinnamic acid, a jalapinolic acid and a dodecanoic acid.


The molecule <smiles>C1[C@]2([C@](/C(=C/C=C/3\C([C@H](C[C@@H](C3)O)O)=C)/CC1)(CC[C@@]2([C@H](C)/C=C/[C@@H](C(C)C)C)[H])[H])C</smiles> <smiles>C1[C@]2([C@](/C(=C/C=C/3\C([C@H](C[C@@H](C3)O)O)=C)/CC1)(CC[C@@]2([C@H](C)/C=C/[C@@H](C(C)C)C)[H])[H])C</smiles> is A hydroxy seco-steroid and synthetic vitamin D2 analogue that undergoes metabolic activation in vivo to form 1alpha,25-dihydroxyvitamin D2 (1alpha,25-(OH)2D2), a naturally occurring, biologically active form of vitamin D2. It is used to treat secondary hyperparathyroidism, a condition in which the body produces excess parathyroid hormone (PTH; a natural substance needed to control the amount of calcium in the blood) in certain people with chronic kidney disease. It has the role of provitamin . It has the role of bone density conservation agent . It has the role of prohormone . It is also related to or classified as vitamin D , hydroxy seco-steroid .


The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@@H](C)CO)C)CNC</smiles> <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@@H](C)CO)C)CNC</smiles> is N-[(3R,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]benzamide. 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\\C/C=C\\C/C=C\\CCCCCCCCCCCCCCCCCCC[C@H](CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O)O</smiles> is a 3-hydroxy fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (3R,23Z,26Z,29Z,32Z)-3-hydroxyoctatriacontatetraenoyl-CoA; major species at pH 7.3. It is a (R)-3-hydroxyacyl-CoA(4-), a 3-hydroxy fatty acyl-CoA(4-) and an 11,12-saturated fatty acyl-CoA(4-). It is a conjugate base of a (3R,23Z,26Z,29Z,32Z)-3-hydroxyoctatriacontatetraenoyl-CoA.


The molecule <smiles>C1(=C(NC(/C(=C/2\NC(C(=C2C=C)C)=O)/[H])=C1C)N=NC=3C=CC=CC3C(=O)OCC)CCC(O)=O</smiles> <smiles>C1(=C(NC(/C(=C/2\NC(C(=C2C=C)C)=O)/[H])=C1C)N=NC=3C=CC=CC3C(=O)OCC)CCC(O)=O</smiles> is A synthetic dipyrrin derived from rings A and D of bilirubin IXalpha in which C-9 carries a 2-[2-(ethoxycarbonyl)phenyl]diazenyl substituent. It is also related to or classified as dipyrrins  . It is also related to or classified as monoazo compound .


The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC(=CC=C3)Cl)C(=O)N(C[C@H]1OC)C)C)C</smiles> <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC(=CC=C3)Cl)C(=O)N(C[C@H]1OC)C)C)C</smiles> is 1-(3-chlorophenyl)-3-[(4R,7S,8S)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC1CCC2=C(C1)SC3=NC=NC(=C23)N4CCOCC4</smiles> <smiles>CC1CCC2=C(C1)SC3=NC=NC(=C23)N4CCOCC4</smiles> is 4-(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)morpholine. It is also related to or classified as organic heterobicyclic compound , organonitrogen heterocyclic compound , organosulfur heterocyclic compound .


The molecule <smiles>CC(C)COC1=CC=C(C=C1)CNC(=O)N(CC2=CC=C(C=C2)F)C3CC[NH+](CC3)C</smiles> is a piperidinium ion obtained by protonation of the piperidine nitrogen of pimavanserin. It is a conjugate acid of a pimavanserin.


The molecule <smiles>CC/C=C\\C[C@@H](/C=C/C=C\\C/C=C\\C=C\\[C@H](C/C=C\\CCC(=O)[O-])OO)OO</smiles> is a docosanoid anion that is the conjugate base of (7S,17S)-bis(hydroperoxy)-(4Z,8E,10Z,13Z,15E,19Z)-docosahexaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a docosanoid anion and a long-chain fatty acid anion. It is a conjugate base of a (7S,17S)-bis(hydroperoxy)-(4Z,8E,10Z,13Z,15E,19Z)-docosahexaenoic acid.


The molecule <smiles>S([C@@]12N(C(=O)[C@]3(SC)C[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> <smiles>S([C@@]12N(C(=O)[C@]3(SC)C[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 Epicoccin G. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C(=C/[NH+]1C(CCC1)C([O-])=O)\C=C2C=C(C(C(=C2)OC)=O)OC</smiles> <smiles>C(=C/[NH+]1C(CCC1)C([O-])=O)\C=C2C=C(C(C(=C2)OC)=O)OC</smiles> is (E)-nesocodin (oxo-form) zwitterion. Its functional parent is L-proline . Its functional parent is (E)-sinapaldehyde . It is also related to or classified as cinnamaldehydes .


The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)NC(=O)C)O[C@H]4[C@H]([C@H](O[C@H]([C@@H]4O)O[C@@H]5[C@H](O[C@H]([C@@H]([C@H]5O)NC(=O)C)O)CO)CO)O)CO)CO)O)O[C@@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)NC(=O)C)O)O)O</smiles> is an amino hexasaccharide in which an alpha-L-fucosyl residue is linked (1->2) to the mannosyl residue furthest from the reducing end of an alpha-D-GalNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc linear pentasaccharide. It has a role as an epitope. It is a glucosamine oligosaccharide, a galactosamine oligosaccharide and an amino hexasaccharide.


The molecule <smiles>C1(=C(NC(/C(=C/2\NC(C(=C2C=C)C)=O)/[H])=C1C)N=NC=3C=CC=CC3)CCC(O)=O</smiles> <smiles>C1(=C(NC(/C(=C/2\NC(C(=C2C=C)C)=O)/[H])=C1C)N=NC=3C=CC=CC3)CCC(O)=O</smiles> is A synthetic dipyrrin derived from rings A and D of bilirubin IXalpha in which C-9 carries a phenyldiazenyl substituent. It is also related to or classified as dipyrrins  . It is also related to or classified as monoazo compound .


The molecule <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)[C@H](C)CO)C)CNC</smiles> <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)[C@H](C)CO)C)CNC</smiles> is 1-(3,5-dimethyl-4-isoxazolyl)-3-[(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]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)N(C)C)[C@H](C)CO)C)CN(C)C(=O)CC3=CC=CC=C3</smiles> <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)CC3=CC=CC=C3</smiles> is N-[[(3R,9S,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]-N-methyl-2-phenylacetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


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)CN(C)C)C</smiles> <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)CN(C)C)C</smiles> is N-[(4S,7R,8R)-5-[2-(dimethylamino)-1-oxoethyl]-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>C1=C(NC(=C1)C(=O)O)C(=O)O</smiles> is a pyrroledicarboxylic acid in which the two carboxy groups are located at positions 2 and 5. It has a role as a metabolite.


The molecule <smiles>CCCCCCCCCCCC(=O)OC[C@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)OC(=O)CCCCCCCCCCC</smiles> is a 3-[beta-D-glucopyranosyl-(1->6)-beta-D-galactopyranosyl]-1,2-diacyl-sn-glycerol in which the acyl groups at O-1 and O-2 are both lauroyl. A synthetic acyl homologue of the beta-glycolipid antigens (beta-GGLs) of Mycoplasma pneumoniae.


The molecule <smiles>Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CCl)[C@@H](O)[C@H]1O</smiles> <smiles>Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CCl)[C@@H](O)[C@H]1O</smiles> is 5'-chloro-5'-deoxyadenosine. Its functional parent is adenosine . It is also related to or classified as adenosines .


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</smiles> <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</smiles> is (3R,9R,10S)-16-(dimethylamino)-9-[(dimethylamino)methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-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>[51V]</smiles> <smiles>[51V]</smiles> is the stable isotope of vanadium with relative atomic mass 50.943964, 99.8 atom percent natural abundance and nuclear spin 7/2. It is also related to or classified as vanadium(0)  .


The molecule <smiles>C[C@@H]1C[C@H](C=C2[C@@]1(C[C@@H](CC2)C(=C)C)C)O</smiles> is a 6-isopropenyl-4,4a-dimethyl-2,3,4,4a,5,6,7,8-octahydronaphthalen-2-ol that is (-)-4-epi-eremophilene in which the 2-pro-R hydrogen has been replaced by a hydroxy group. It derives from a (-)-4-epi-eremophilene.


The molecule <smiles>[C@@H]1(C(C[C@H]([C@@H]1/C=C/[C@H](CCCCC)O)O)=O)C/C=C\CCCC(OC(CO[N+]([O-])=O)CO[N+](=O)[O-])=O</smiles> <smiles>[C@@H]1(C(C[C@H]([C@@H]1/C=C/[C@H](CCCCC)O)O)=O)C/C=C\CCCC(OC(CO[N+]([O-])=O)CO[N+](=O)[O-])=O</smiles> is A nitro compound obtained by the formal condensation of prostaglandin E2 with 1,3-dinitroglycerol. It has the role of bronchodilator agent . It has the role of anti-asthmatic drug . Its functional parent is prostaglandin E2 . Its functional parent is 1,3-dinitroglycerol . It is also related to or classified as carboxylic ester  . It is also related to or classified as secondary alcohol  . It is also related to or classified as nitro compound .


The molecule <smiles>CCCNC[C@H]1[C@H]([C@H](N1C(=O)C2CCC2)CO)C3=CC=C(C=C3)C4=CCCCC4</smiles> <smiles>CCCNC[C@H]1[C@H]([C@H](N1C(=O)C2CCC2)CO)C3=CC=C(C=C3)C4=CCCCC4</smiles> is cyclobutyl-[(2S,3R,4R)-3-[4-(1-cyclohexenyl)phenyl]-2-(hydroxymethyl)-4-(propylaminomethyl)-1-azetidinyl]methanone. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>[H][C@]12SCC(CSc3nnnn3CC(O)=O)=C(N1C(=O)[C@@]2([H])NC(=O)Cc1ccccc1CN)C(O)=O</smiles> <smiles>[H][C@]12SCC(CSc3nnnn3CC(O)=O)=C(N1C(=O)[C@@]2([H])NC(=O)Cc1ccccc1CN)C(O)=O</smiles> is A second-generation cephalosporin antibiotic with {[1-(carboxymethyl)-1H-tetrazol-5-yl]sulfanyl}methyl and 2-(aminomethyl)phenylacetamido groups at positions 3 and 7, respectively, of the cephem skeleton. It is effective against many coliforms, including Escherichia coli, Klebsiella, Enterobacter and Proteus, and most strains of Salmonella, Shigella, Hemophilus, Citrobacter and Arizona species. It has the role of antibacterial drug . It is also related to or classified as cephalosporin  .


The molecule <smiles>C[C@@H]1CC(C2=C(C=CC(=C12)NC(=O)C3=CN(N=C3C(F)F)C)F)(C)C</smiles> is a 3-(difluoromethyl)-N-(7-fluoro-1,1,3-trimethyl-2,3-dihydro-1H-inden-4-yl)-1-methyl-1H-pyrazole-4-carboxamide that has R configuration. The fungicide fluindapyr is a racemate comprising equimolar amounts of (R)-fluindapyr and (S)-fluindapyr. It is an enantiomer of a (S)-fluindapyr.


The molecule <smiles>C[C@@H]1C[C@@]23[C@@H]4CCCN2CCC=C3[C@@H](C1=O)C[C@H]4O</smiles> is a quinolizidine alkaloid that is lycopodine having a C=C double bond at the 11-position, a keto substituent at the 8-position and the keto group at position 5 replaced by a beta-hydroxy group. It derives from a lycopodine.


The molecule <smiles>[87Rb]</smiles> <smiles>[87Rb]</smiles> is the stable isotope of rubidium with relative atomic mass 86.909184, 27.9 atom percent natural abundance and nuclear spin 3/2. It is also related to or classified as rubidium atom  .


The molecule <smiles>O1[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3OC[C@@](O)(C)[C@@H]([C@H]3O)NC)[C@H](N)C[C@@H]2N)[C@H](O)[C@@H](O)[C@@H]([C@H]1CN)O</smiles> <smiles>O1[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3OC[C@@](O)(C)[C@@H]([C@H]3O)NC)[C@H](N)C[C@@H]2N)[C@H](O)[C@@H](O)[C@@H]([C@H]1CN)O</smiles> is Gentamicin B. It is also related to or classified as glycoside  . It is also related to or classified as amino cyclitol .


The molecule <smiles>CC1([C@@H](N[C@H](S1)[C@@H](C(=O)NCC2=CC=CC=C2)N)C(=O)O)C</smiles> is amide formed between 6-aminopenicillanic acid and benzylamine. It is a monocarboxylic acid amide and a thiazolidinemonocarboxylic acid. It contains a 6-aminopenicilloyl group.


The molecule <smiles>C(/C=[N+]\1/C(CCC1)C([O-])=O)=C\C=2C=C(C(=C(C2)OC)O)OC</smiles> <smiles>C(/C=[N+]\1/C(CCC1)C([O-])=O)=C\C=2C=C(C(=C(C2)OC)O)OC</smiles> is (E)-nesocodin (alcohol-form) zwitterion. Its functional parent is L-proline . Its functional parent is (E)-sinapaldehyde .  It is also related to or classified as phenols  . It is also related to or classified as cinnamaldehydes .


The molecule <smiles>C=1(C(=CC(/C=C/C=O)=CC1OC)OC)O[C@@H]2O[C@@H]([C@@H](O)[C@@H]([C@H]2O)O)CO</smiles> <smiles>C=1(C(=CC(/C=C/C=O)=CC1OC)OC)O[C@@H]2O[C@@H]([C@@H](O)[C@@H]([C@H]2O)O)CO</smiles> is A beta-D-glucoside resulting from the formal condensation of the phenolic hydroxy group of (E)-sinapaldehyde with beta-D-glucose. It has the role of plant metabolite . Its functional parent is (E)-sinapaldehyde . It is also related to or classified as beta-D-glucoside  . It is also related to or classified as cinnamaldehydes , dimethoxybenzene , monosaccharide derivative .


The molecule <smiles>[H][C@]12CC3=C(NC4=CC=CC=C34)[C@]1(C)[C@@]1(C)CC[C@]3([H])O[C@@H](C(=O)C=C3[C@]1(O)CC2)C(C)(C)O</smiles> <smiles>[H][C@]12CC3=C(NC4=CC=CC=C34)[C@]1(C)[C@@]1(C)CC[C@]3([H])O[C@@H](C(=O)C=C3[C@]1(O)CC2)C(C)(C)O</smiles> is an indole diterpene alkaloid with formula C27H33NO4 isolated from Penicillium paxilli. It is a potent inhibitor of large conductance Ca2(+)- and voltage-activated K(+) (BK)-type channels. It has the role of geroprotector . It has the role of mycotoxin . It has the role of anticonvulsant . It has the role of potassium channel blocker . It has the role of genotoxin . It has the role of EC 3.6.3.8 (Ca(2+)-transporting ATPase) inhibitor . It has the role of Aspergillus metabolite . It has the role of Penicillium metabolite .  It is also related to or classified as tertiary alcohol  . It is also related to or classified as enone  . It is also related to or classified as diterpene alkaloid , organic heterohexacyclic compound , terpenoid indole alkaloid .


The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)CC3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C)C(=O)C</smiles> <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)CC3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C)C(=O)C</smiles> is N-[(4R,7S,8S)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-phenylacetamide. 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]2C[C@@H]([C@H](O2)COP(=O)(O)O[C@H]3C[C@@H](O[C@@H]3COP(=O)(O)O[C@H]4C[C@@H](O[C@@H]4COP(=O)(O)O[C@H]5C[C@@H](O[C@@H]5COP(=O)(O)O[C@H]6C[C@@H](O[C@@H]6COP(=O)(O)O[C@H]7C[C@@H](O[C@@H]7COP(=O)(O)O[C@H]8C[C@@H](O[C@@H]8COP(=O)(O)O[C@H]9C[C@@H](O[C@@H]9COP(=O)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O)N1C=C(C(=O)NC1=O)C)N1C=C(C(=O)NC1=O)C)N1C=C(C(=O)NC1=O)C)N1C=C(C(=O)NC1=O)C)N1C=C(C(=O)NC1=O)C)N1C=C(C(=O)NC1=O)C)N1C=C(C(=O)NC1=O)C)N1C=C(C(=O)NC1=O)C)N1C=C(C(=O)NC1=O)C)N1C=C(C(=O)NC1=O)C)N1C=C(C(=O)NC1=O)C)N1C=C(C(=O)NC1=O)C)N1C=C(C(=O)NC1=O)C)N1C=C(C(=O)NC1=O)C)N1C=C(C(=O)NC1=O)C)N1C=C(C(=O)NC1=O)C)N1C=C(C(=O)NC1=O)C)N1C=C(C(=O)NC1=O)C)N1C=C(C(=O)NC1=O)C)O</smiles> is an oligonucleotide comprising twenty deoxythymidylic acid residues linked 5'->3'. It contains a thymidine 5'-monophosphate residue, a dTMP 5'-end residue and a dTMP 3'-end residue.


The molecule <smiles>C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])[O-])O)O)NC(=O)NC2=O</smiles> is a nucleoside 5'-monophosphate(2-) that results from the removal of two protons from the phosphate group of 5'-xanthylic acid; 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 a 5'-xanthylic acid.


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=CS3)[C@H](C)CO)C)CNC</smiles> <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CS3)[C@H](C)CO)C)CNC</smiles> is N-[(3R,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]-2-thiophenesulfonamide. 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)NC(=O)CCCN(C)C)[C@H](C)CO)C)CNC</smiles> <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCCN(C)C)[C@H](C)CO)C)CNC</smiles> is 4-(dimethylamino)-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]butanamide. 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@@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCC[NH+]=C(N)N)C(=O)N[C@@H](CCC[NH+]=C(N)N)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC3=CC=C(C=C3)O)C(=O)N[C@@H](CC4=CC=CC=C4)C(=O)[O-])[NH3+]</smiles> is a peptide cation obtained from the deprotonation of the carboxy group of L-phenylalanine residue, and protonation of the amino group of L-isoleucyl and protonation of the side chains of L-arginyl residues of kinetensin (1-8). It is the major species at pH 7.3. It has a role as a human metabolite and a histamine releasing agent. It is a conjugate acid of a kinetensin (1-8).


The molecule <smiles>CC(=O)CCl</smiles> <smiles>CC(=O)CCl</smiles> is chloroacetone. Its functional parent is acetone . It is also related to or classified as alpha-chloroketone .


The molecule <smiles>[C@]12([C@@]3([C@@]([C@@]4(CC[C@@]5(C[C@@]4([C@H]3C(=O)O)CC5=C)[H])[H])(OC1=O)CC[C@H]2O)[H])C</smiles> <smiles>[C@]12([C@@]3([C@@]([C@@]4(CC[C@@]5(C[C@@]4([C@H]3C(=O)O)CC5=C)[H])[H])(OC1=O)CC[C@H]2O)[H])C</smiles> is an epi-gibberellin that is gibberellin A4 differing in configuration at C-3 (C-2 using gibbane skeletal numbering). It is also related to or classified as epi-gibberellin .


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> <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,7S,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>CCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@@H]([C@@H](CN(C2=O)C)OC)C)C(=O)CC)C</smiles> <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)CC)C</smiles> is N-[(4R,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(1-oxopropyl)-2-oxa-5,10-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 .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCC(C(=O)[O-])O</smiles> is a 2-hydroxy fatty acid anion that is the conjugate base of 2-hydroxytricosanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a 2-hydroxy fatty acid anion and a very long-chain fatty acid anion. It derives from a tricosanoate. It is a conjugate base of a 2-hydroxytricosanoic acid.


The molecule <smiles>C1=CC(=C2C(=C1)NC3=C(C=CC=C3N2)C(=O)[O-])C(=O)[O-]</smiles> is a dicarboxylic acid dianion obtained by deprotonation of the carboxy groups of 5,10-dihydrophenazine-1,6-dicarboxylic acid; major species at pH 7.3. It is a conjugate base of a 5,10-dihydrophenazine-1,6-dicarboxylic acid.


The molecule <smiles>O=C(O)/C=C/C=C/C=C/[C@@H]1[C@@H](C(=C[C@H]2[C@H]1CC=C(C2)CO)C)[C@]3(O[C@@H]3[C@@H](CC)C)C</smiles> <smiles>O=C(O)/C=C/C=C/C=C/[C@@H]1[C@@H](C(=C[C@H]2[C@H]1CC=C(C2)CO)C)[C@]3(O[C@@H]3[C@@H](CC)C)C</smiles> is Cladobotric acid C. It is also related to or classified as medium-chain fatty acid  .


The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)OC)[C@@H](C)CO)C)CN(C)C</smiles> <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)OC)[C@@H](C)CO)C)CN(C)C</smiles> is 1-[(3R,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]-3-(4-methoxyphenyl)urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCC(C(CCCCCCCCCCCCCCCC1CC1CCCCCCCCCCCCCCC2CC2CCCCCCCCCCCCCCCCCC)O)C(=O)O</smiles> is a mycolic acid produced by Mycobacterium tuberculosis. Its structure is that of hexacosanoic acid substituted at position 2 by a 1-hydroxy-16-{2-[14-(2-octadecylcyclopropyl)tetradecyl]cyclopropyl}hexadecyl group. It has a role as an epitope and a bacterial metabolite.


The molecule <smiles>[C@]12([C@@]3([C@@]([C@@]4(CC[C@@]5(C[C@@]4([C@H]3C(=O)O)CC5=C)O)[H])(OC1=O)CC[C@H]2O)[H])C</smiles> <smiles>[C@]12([C@@]3([C@@]([C@@]4(CC[C@@]5(C[C@@]4([C@H]3C(=O)O)CC5=C)O)[H])(OC1=O)CC[C@H]2O)[H])C</smiles> is an epi-gibberellin that is gibberellin A1 differing in configuration at C-3 (C-2 using gibbane skeletal numbering). It is also related to or classified as epi-gibberellin .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC[C@H]([C@@H](CCCCCCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCCCCC(C(C)CCCCCCCCCCCCCCCCCC)OC)O)C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O)O)O)O</smiles> is a mycolate ester formed by esterification of (2R)-2-{(1R)-1-hydroxy-15-[2-(20-methoxy-21-methylnonatriacontyl)cyclopropyl]pentadecyl}hexacosanoic acid with the 6-OH of D-glucose. It has a role as an antigen. It derives from a D-glucopyranose and a (2R)-2-{(1R)-1-hydroxy-15-[2-(20-methoxy-21-methylnonatriacontyl)cyclopropyl]pentadecyl}hexacosanoic acid.


The molecule <smiles>C=1(C(=C(C(=NC1N=NC2=CC=C(C=C2S(O)(=O)=O)S(O)(=O)=O)C)O)C(=O)[H])COP(O)(=O)O</smiles> <smiles>C=1(C(=C(C(=NC1N=NC2=CC=C(C=C2S(O)(=O)=O)S(O)(=O)=O)C)O)C(=O)[H])COP(O)(=O)O</smiles> is an arenesulfonic acid that is pyridoxal 5'-phosphate carrying an additional 2,4-disulfophenylazo substituent at position 6. It has the role of purinergic receptor P2X antagonist . Its functional parent is pyridoxal 5'-phosphate . It is a conjugate acid of 5'-phosphonatopyridoxal-6-azobenzene-2,4-disulfonate . It is also related to or classified as azobenzenes  . It is also related to or classified as methylpyridines , organic phosphate , arenesulfonic acid , monohydroxypyridine , pyridinecarbaldehyde .


The molecule <smiles>CCC(=O)N1C[C@H]([C@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC(C)C)OC[C@H]1C)C)OC)C</smiles> <smiles>CCC(=O)N1C[C@H]([C@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC(C)C)OC[C@H]1C)C)OC)C</smiles> is 1-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(1-oxopropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propan-2-ylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>O=C(O)C1=C(O)C=CC=C1CCCCCCC/C=C\CCCCCC[C@@H](O)C</smiles> <smiles>O=C(O)C1=C(O)C=CC=C1CCCCCCC/C=C\CCCCCC[C@@H](O)C</smiles> is Merulinic acid B. It is also related to or classified as long-chain fatty alcohol  .


The molecule <smiles>C([C@@H]([C@@H]1C(=O)C(=O)C(=O)O1)O)O</smiles> is dehydroascorbic acid having the L-configuration. It has a role as a coenzyme, a mouse metabolite and a vitamin C. It derives from a L-ascorbic acid. It is a conjugate acid of a L-dehydroascorbate.


The molecule <smiles>C[C@H]1C[C@@H](C[C@]([C@H]([C@H]2[C@H]([C@@H](C1=O)OC(=O)C(C)C)C(=C)C(=O)O2)OC(=O)C(C)C)(C)O)O</smiles> is a germacranolide isolated from the aerial parts of Carpesium divaricatum. It exhibits cytotoxicity against the human tumor cells, A-549 (nonsmall cell lung), SK-OV-3 (ovary), SK-MEL-2 (skin), XF-498 (central nervous system) and HCT-15 (colon). It has a role as a metabolite and an antineoplastic agent. It is a cyclic ketone, a diol, a secondary alcohol, a tertiary alcohol and a germacranolide.


The molecule <smiles>C1CCC(=CC1)C2=CC=C(C=C2)[C@@H]3[C@@H]4CN(CC(=O)N4[C@@H]3CO)C(=O)NC5CCCC5</smiles> <smiles>C1CCC(=CC1)C2=CC=C(C=C2)[C@@H]3[C@@H]4CN(CC(=O)N4[C@@H]3CO)C(=O)NC5CCCC5</smiles> is (6R,7R,8S)-7-[4-(1-cyclohexenyl)phenyl]-N-cyclopentyl-8-(hydroxymethyl)-2-oxo-1,4-diazabicyclo[4.2.0]octane-4-carboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>NCC(F)=O</smiles> <smiles>NCC(F)=O</smiles> is an acyl flouride that is acetyl fluoride substituted by an amino group at position 2. It is a carcinogenic agent which induces hepatocellular carcinoma in rodents. It has the role of carcinogenic agent . Its functional parent is acetyl fluoride . It is also related to or classified as organofluorine compound  . It is also related to or classified as acyl fluoride , primary amino compound .


The molecule <smiles>[C@]12([C@@]3([C@@]([C@@]4(CC[C@@]5(C[C@@]4([C@H]3C(=O)O)CC5=C)[H])[H])(OC1=O)CC[C@@H]2F)[H])C</smiles> <smiles>[C@]12([C@@]3([C@@]([C@@]4(CC[C@@]5(C[C@@]4([C@H]3C(=O)O)CC5=C)[H])[H])(OC1=O)CC[C@@H]2F)[H])C</smiles> is A halo-gibberellin that is gibberellin A9 carrying a fluoro substituent at position 3beta (2beta using gibbane skeletal numbering). Its functional parent is gibberellin A9 . It is also related to or classified as halo-gibberellin .


The molecule <smiles>C1=CC=C2C(=C1)NC(=O)O2</smiles> is a member of the class of benzoxazoles that is 2,3-dihydro-1,3-benzoxazole carrying an oxo group at position 2. It has a role as an allelochemical and a phytoalexin.


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)C</smiles> <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)C</smiles> is N-[(3R,9S,10R)-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]-4-methylbenzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCN(C)C[C@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)Cl)O[C@@H](CCCCO1)C)[C@H](C)CO)C</smiles> <smiles>CCCN(C)C[C@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)Cl)O[C@@H](CCCCO1)C)[C@H](C)CO)C</smiles> is 4-chloro-N-[(3R,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-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=CC(=C2)NC(=O)C3CCCCC3)C(=O)N(C[C@@H]1OC)C)C)C</smiles> <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3CCCCC3)C(=O)N(C[C@@H]1OC)C)C)C</smiles> is N-[(5R,6S,9R)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclohexanecarboxamide. 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)N=NC2=C(N=C(C=C2)N)N.Cl</smiles> is a hydrochloride obtained by combining phenazopyridine with one equivalent of hydrochloric acid. A local anesthetic that has topical analgesic effect on mucosa lining of the urinary tract. Its use is limited by problems with toxicity (primarily blood disorders) and potential carcinogenicity. It has a role as a carcinogenic agent, a local anaesthetic and a non-narcotic analgesic. It contains a phenazopyridine(1+).


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)CC3=CC=CC=C3</smiles> <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)CC3=CC=CC=C3</smiles> is N-[(3S,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(phenylmethyl)amino]methyl]-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]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)CC3=NC=CS3</smiles> <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)CC3=NC=CS3</smiles> is 2,2,2-trifluoro-N-[(4R,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-thiazolylmethyl)-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](O[C@H]1C2=CC(=C(C=C2)OC)OC)C3=CC(=C(C=C3)OC)OC)C</smiles> is a member of the class of aryltetrahydrofurans carrying two 3,4-dimethoxyphenyl substituents at positions 2 and 5 as well as two methyl groups at positions 3 and 4. It has a role as a bone density conservation agent, a neuroprotective agent, a platelet aggregation inhibitor and a plant metabolite. It is an aryltetrahydrofuran, a dimethoxybenzene, a ring assembly and a lignan.


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-])OC4[C@@H]([C@@H]([C@H](O4)CO)O)O)O)O)N</smiles> is a nucleotide-sugar oxoanion that is the dianion of D-ribofuranosyl-ADP arising from deprotonation of the diphosphate OH groups; major species at pH 7.3. It is a conjugate base of a D-ribofuranosyl-ADP.


The molecule <smiles>C=12C=3C(=O)C(C)=C[C@H]4[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]([C@H](C=CC=C(C(NC(C(C1C(=C(C3O)C)O)=O)=CC2=O)=O)C)C)O)C)O)C)OC4O)C)O</smiles> <smiles>C=12C=3C(=O)C(C)=C[C@H]4[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]([C@H](C=CC=C(C(NC(C(C1C(=C(C3O)C)O)=O)=CC2=O)=O)C)C)O)C)O)C)OC4O)C)O</smiles> is Rifamycin W-hemiacetal. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1[C@H]2[C@@H]([C@@H](N2C(=O)CN1)CO)C3=CC=C(C=C3)Br</smiles> <smiles>C1[C@H]2[C@@H]([C@@H](N2C(=O)CN1)CO)C3=CC=C(C=C3)Br</smiles> is (6R,7S,8R)-7-(4-bromophenyl)-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>CCCNC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@@H]([C@@H](CN(C2=O)C)OC)C)C(=O)CC)C</smiles> <smiles>CCCNC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@@H]([C@@H](CN(C2=O)C)OC)C)C(=O)CC)C</smiles> is 1-[(4R,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(1-oxopropyl)-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>O=C1N(C=2C3=C(C=CC=C3)C=CC2)SC(=O)N1CC4=CC=CC=C4</smiles> <smiles>O=C1N(C=2C3=C(C=CC=C3)C=CC2)SC(=O)N1CC4=CC=CC=C4</smiles> is A member of the class of thiadiazolidines that is 1,2,4-thiadiazolidine-3,5-dione which is substituted by a naphthalen-1-yl group at position 2 and by a benzyl group at position 4. It is a non-ATP competitive inhibitor of glycogen synthase kinase 3beta (GSK3beta) and has neuroprotective effects. Currently under clinical investigation for the treatment of Alzheimer's disease and progressive supranuclear palsy. It has the role of neuroprotective agent . It has the role of anti-inflammatory agent . It has the role of apoptosis inducer . It has the role of EC 2.7.11.26 (tau-protein kinase) inhibitor . It is also related to or classified as benzenes , naphthalenes , thiadiazolidine .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@H](C(=C)O[C@@H]1OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)O)O</smiles> is a UDP-amino sugar having N-acetylgalactosamine-5,6-ene as the amino sugar component. It has a role as a bacterial metabolite. It is a conjugate acid of an UDP-N-acetylgalactosamine-5,6-ene(2-).


The molecule <smiles>[C@]12([C@@]3([C@@]([C@@]4(CC[C@@]5(C[C@@]4([C@H]3C(=O)O)CC5=C)[H])[H])(OC1=O)CC[C@@H]2Cl)[H])C</smiles> <smiles>[C@]12([C@@]3([C@@]([C@@]4(CC[C@@]5(C[C@@]4([C@H]3C(=O)O)CC5=C)[H])[H])(OC1=O)CC[C@@H]2Cl)[H])C</smiles> is A halo-gibberellin that is gibberellin A9 carrying a chloro substituent at position 3beta (2beta using gibbane skeletal numbering). Its functional parent is gibberellin A9 . It is also related to or classified as halo-gibberellin .


The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC(C)C)C(=O)N(C[C@@H]1OC)C)C)CCC(F)(F)F</smiles> <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC(C)C)C(=O)N(C[C@@H]1OC)C)C)CCC(F)(F)F</smiles> is 1-[(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]-3-propan-2-ylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCN1C[C@H]([C@@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3=NC=CN=C3)OC[C@@H]1C)C)OC)C</smiles> <smiles>CCCN1C[C@H]([C@@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3=NC=CN=C3)OC[C@@H]1C)C)OC)C</smiles> is N-[(4S,7R,8S)-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]-2-pyrazinecarboxamide. 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)NC3CCCCC3)C(=O)N(C[C@@H]1OC)C)C)CC4CC4</smiles> <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC3CCCCC3)C(=O)N(C[C@@H]1OC)C)C)CC4CC4</smiles> is 1-cyclohexyl-3-[(4R,7S,8R)-5-(cyclopropylmethyl)-8-methoxy-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>O=C1C2=C(O)C3=C(C(OC4OC(C(OC5OC(C(O)C(C5)N(C)C)C)C(C4)N(C)C)C)C(O)(CC)CC3)C(=C2C(=O)C=6C1=C(O)C=CC6)O</smiles> <smiles>O=C1C2=C(O)C3=C(C(OC4OC(C(OC5OC(C(O)C(C5)N(C)C)C)C(C4)N(C)C)C)C(O)(CC)CC3)C(=C2C(=O)C=6C1=C(O)C=CC6)O</smiles> is Roseorubicin B. It is also related to or classified as quinone  . It is also related to or classified as tetracenes .


The molecule <smiles>CC(=O)N[C@@H](CC1=CC(=C(C=C1)O)N=NC2=CC=C(C=C2)[As](=O)(O)O)C(=O)O</smiles> is an L-tyrosine derivative having an N(alpha)-acetyl substituent and a 4-arsonophenyldiazenyl group at the 3-position of the benzene ring. It is a monoazo compound and a L-tyrosine derivative. It derives from an arsanilic acid.


The molecule <smiles>CN1CCC(=C2C3=C(CCC4=CC=CC=C42)SC=C3)CC1</smiles> is a benzocycloheptathiophene that is 9,10-dihydro-4H-benzo[4,5]cyclohepta[1,2-b]thiophene 4-ylidene)-1-methylpiperidine which is joined from the 4 position to the 4 position of an N-methylpiperidine moiety by a double bond. It is a sedating antihistamine, with strong serotonin antagonist and weak antimuscarinic activity. It is generally used as the malate salt for the treatment of migraine and the prevention of headache attacks during cluster periods. It has a role as a serotonergic antagonist, a muscarinic antagonist and a histamine antagonist. It derives from a piperidine. It is a conjugate base of a pizotifen(1+).


The molecule <smiles>C=1(C=2C(=CC(=CC2)C(C)(C)C)C=CC1C(C)(C)C)S([O-])(=O)=O</smiles> <smiles>C=1(C=2C(=CC(=CC2)C(C)(C)C)C=CC1C(C)(C)C)S([O-])(=O)=O</smiles> is A naphthalenemonosulfonate obtained by the deprotonation of the sulfonic acid group of dibunic acid. It has the role of antitussive . It is also related to or classified as naphthalenemonosulfonate .


The molecule <smiles>[C@]12(CC[C@@](CC1=CC[C@@]3([C@]2(C)CCCC3(C)C)[H])(C=C)C)[H]</smiles> <smiles>[C@]12(CC[C@@](CC1=CC[C@@]3([C@]2(C)CCCC3(C)C)[H])(C=C)C)[H]</smiles> is A carbotricyclic compound that is isopimarane with double bonds introduced at the 7-8 and 15-16 positions and in which the hydrogen at position 9 is beta instead of alpha. It is also related to or classified as diterpene  . It is also related to or classified as carbotricyclic compound .


The molecule <smiles>C1[C@@]2([C@H](C[C@](C(C)C)(C1)O2)OCC3=C(C=CC=C3)C)C</smiles> <smiles>C1[C@@]2([C@H](C[C@](C(C)C)(C1)O2)OCC3=C(C=CC=C3)C)C</smiles> is A 1-methyl-2-[(2-methylbenzyl)oxy]-4-(propan-2-yl)-7-oxabicyclo[2.2.1]heptane that is the exo-(-)-isomer of cinmethylin. It is also related to or classified as 1-methyl-2-[(2-methylbenzyl)oxy]-4-(propan-2-yl)-7-oxabicyclo[2.2.1]heptane  .


The molecule <smiles>C1[C@]2([C@@H](C[C@@](C(C)C)(C1)O2)OCC3=C(C=CC=C3)C)C</smiles> <smiles>C1[C@]2([C@@H](C[C@@](C(C)C)(C1)O2)OCC3=C(C=CC=C3)C)C</smiles> is A 1-methyl-2-[(2-methylbenzyl)oxy]-4-(propan-2-yl)-7-oxabicyclo[2.2.1]heptane that is the exo-(+)-isomer of cinmethylin. It is also related to or classified as 1-methyl-2-[(2-methylbenzyl)oxy]-4-(propan-2-yl)-7-oxabicyclo[2.2.1]heptane  .


The molecule <smiles>C1C2(C(CC(C(C)C)(C1)O2)OCC3=C(C=CC=C3)C)C</smiles> <smiles>C1C2(C(CC(C(C)C)(C1)O2)OCC3=C(C=CC=C3)C)C</smiles> is an oxabicycloalkane that is 1-methyl-4-(propan-2-yl)-7-oxabicyclo[2.2.1]heptan-2-ol in which the hydroxy group is substituted by a (2-methylphenyl)methoxy group.   It is also related to or classified as ether  . It is also related to or classified as cineole , oxabicycloalkane .


The molecule <smiles>C1(NC(=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(OP(=O)(OP(=O)(O)O)O)O)[C@@H](OC(=O)C=4C(=CC=CC4)NC)[C@H]3O)N)=O</smiles> <smiles>C1(NC(=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(OP(=O)(OP(=O)(O)O)O)O)[C@@H](OC(=O)C=4C(=CC=CC4)NC)[C@H]3O)N)=O</smiles> is A purine ribonucleoside 5'-triphosphate that is GTP substituted at the 3' position by an N-methylanthraniloyl group. It has the role of fluorescent probe . Its functional parent is 3'-MANT-GDP . It is also related to or classified as purine ribonucleoside 5'-triphosphate .


The molecule <smiles>C1(NC(=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(OP(=O)(OP(=O)(O)O)O)O)[C@@H](O)[C@H]3OC(C=4C=CC=CC4NC)=O)N)=O</smiles> <smiles>C1(NC(=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(OP(=O)(OP(=O)(O)O)O)O)[C@@H](O)[C@H]3OC(C=4C=CC=CC4NC)=O)N)=O</smiles> is A purine ribonucleoside 5'-triphosphate that is GTP substituted at the 2' position by an N-methylanthraniloyl group. It has the role of fluorescent probe . Its functional parent is 2'-MANT-GDP . It is also related to or classified as purine ribonucleoside 5'-triphosphate .


The molecule <smiles>OC(CC([O-])=O)C([O-])=O</smiles> <smiles>OC(CC([O-])=O)C([O-])=O</smiles> is A C4-dicarboxylate resulting from deprotonation of both carboxy groups of malic acid. It has the role of fundamental metabolite . Its functional parent is succinate(2-) .  It is also related to or classified as C4-dicarboxylate  . It is also related to or classified as malate .


The molecule <smiles>[O-]C(=O)COc1ccc(Cl)cc1Cl</smiles> <smiles>[O-]C(=O)COc1ccc(Cl)cc1Cl</smiles> is A chlorophenoxyacetate anion that is the conjugate base of  (2,4-dichlorophenoxy)acetic acid, obtained by deprotonation of the carboxy group. It is also related to or classified as chlorophenoxyacetate anion .


The molecule <smiles>C=1(Cl)C=C(C(OCC(=O)[O-])=CC1)Cl.[N+](CCO)(C)(C)C</smiles> <smiles>C=1(Cl)C=C(C(OCC(=O)[O-])=CC1)Cl.[N+](CCO)(C)(C)C</smiles> is A quaternary ammonium salt resulting from the reaction of 2,4-D with choline. It is a post-emergence herbicide used for selective control of broadleaf weeds. It has the role of synthetic auxin . It has the role of agrochemical . It has the role of phenoxy herbicide . It is also related to or classified as quaternary ammonium salt .


The molecule <smiles>C1(=C(C(C(=O)O)=NC(=C1Cl)Cl)Cl)N</smiles> <smiles>C1(=C(C(C(=O)O)=NC(=C1Cl)Cl)Cl)N</smiles> is A pyridinemonocarboxylic acid that is pyridine-2-carboxylic acid which is substituted by a chloro group at positions 3,5 and 6, and by an amino group at position 4. It is a systemic herbicide used to control deeply rooted herbaceous weeds and woody plants in rights-of-way, forestry, range lands, pastures, and small grain crops. It has the role of herbicide . It has the role of synthetic auxin . Its functional parent is picolinic acid . It is also related to or classified as pyridinemonocarboxylic acid , aminopyridine , organochlorine pesticide , chloropyridine .


The molecule <smiles>C1(=C(C(C(=O)OC)=NC(=C1Cl)Cl)Cl)N</smiles> <smiles>C1(=C(C(C(=O)OC)=NC(=C1Cl)Cl)Cl)N</smiles> is A methyl ester resulting from the formal condensation of the carboxy group of picloram with methanol. It has the role of herbicide . Its functional parent is picloram . It is also related to or classified as methyl ester  . It is also related to or classified as aminopyridine , chloropyridine .


The molecule <smiles>C1(=NC(=NC(=N1)NC(NS(C=2C(=CC=CC2)C(=O)OC)(=O)=O)=O)OCC)NC</smiles> <smiles>C1(=NC(=NC(=N1)NC(NS(C=2C(=CC=CC2)C(=O)OC)(=O)=O)=O)OCC)NC</smiles> is A methyl ester resulting from the formal condensation of the carboxy group of ethametsulfuron with methanol. A herbicide used for the control of broad-leaved weeds in oil seed rape and fodder rape. It has the role of EC 2.2.1.6 (acetolactate synthase) inhibitor . It has the role of herbicide . Its functional parent is ethametsulfuron . It is also related to or classified as methyl ester  .    It is also related to or classified as N-sulfonylurea  . It is also related to or classified as aromatic ether , benzoate ester , diamino-1,3,5-triazine .


The molecule <smiles>[C@@]1(CC/C(/CO)=C/CO)([C@@H](CC[C@@]2([C@]1(C)CCCC2(C)C)[H])C)O</smiles> <smiles>[C@@]1(CC/C(/CO)=C/CO)([C@@H](CC[C@@]2([C@]1(C)CCCC2(C)C)[H])C)O</smiles> is A labdane diterpenoid that is peregrinol in which one of the hydrogens of the methyl group attached to the double bond has been replaced by a hydroxy group. Its functional parent is peregrinol . It is also related to or classified as primary allylic alcohol  . It is also related to or classified as tertiary alcohol  . It is also related to or classified as triol , labdane diterpenoid , carbobicyclic compound .


The molecule <smiles>C1(=NC(=NC(=N1)NC(NS(C=2C(=CC=CC2)C(=O)O)(=O)=O)=O)OCC)NC</smiles> <smiles>C1(=NC(=NC(=N1)NC(NS(C=2C(=CC=CC2)C(=O)O)(=O)=O)=O)OCC)NC</smiles> is an N-sulfonylurea that is urea in which one of the nitrogens has been substituted by a 4-ethoxy-6-(methylamino)-1,3,5-triazin-2-yl group, while the other has been substituted by a (2-carboxyphenyl)sulfonyl group. It has the role of herbicide .    It is also related to or classified as N-sulfonylurea  . It is also related to or classified as benzoic acids , aromatic ether , diamino-1,3,5-triazine .


The molecule <smiles>[C@]1([C@@H](CC[C@@]2([C@]1(C)CCCC2(C)C)[H])C)(CCC(C=C)=C)O</smiles> <smiles>[C@]1([C@@H](CC[C@@]2([C@]1(C)CCCC2(C)C)[H])C)(CCC(C=C)=C)O</smiles> is A labdane diterpenoid resulting from the formal dehydration of the allylic hydroxy group of peregrinol. It is also related to or classified as tertiary alcohol  . It is also related to or classified as labdane diterpenoid , carbobicyclic compound , olefinic compound .


The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC([C@H](C(NCCC(NCCS(N)=O)=O)=O)O)(C)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC([C@H](C(NCCC(NCCS(N)=O)=O)=O)O)(C)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> is A sulfinamide derivative of coenzyme A; major species at pH 7.3. Its functional parent is coenzyme A(4-) . Its functional parent is organophosphate oxoanion . It is also related to or classified as S-conjugate .


The molecule <smiles>[NH3+][C@@H](CCC(=O)N[C@@H](CS(=O)N)C(=O)NCC(=O)[O-])C(=O)[O-]</smiles> <smiles>[NH3+][C@@H](CCC(=O)N[C@@H](CS(=O)N)C(=O)NCC(=O)[O-])C(=O)[O-]</smiles> is A sulfinamide glutathione peptide anion; major species at pH 7.3. It is also related to or classified as glutathione derivative .


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)N1C=NC2=C1N=CN=C2N)[C@@H](O)C(=O)NCCC(=O)NCCSN=O</smiles> <smiles>CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N)[C@@H](O)C(=O)NCCC(=O)NCCSN=O</smiles> is A nitrosothio compound that is coenzyme A in which the thiol group is replaced by a nitrososulfanediyl group. Its functional parent is coenzyme A . It is a conjugate acid of S-nitroso-coenzyme A(4-) . It is also related to or classified as nitrosothio compound  .


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)N1C=NC2=C1N=CN=C2N)[C@@H](O)C(=O)NCCC(=O)NCCSN=O</smiles> <smiles>CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)N1C=NC2=C1N=CN=C2N)[C@@H](O)C(=O)NCCC(=O)NCCSN=O</smiles> is tetraanion of S-nitrosothiol arising from deprotonation of phosphate and diphosphate groups; Major species at pH 7.3. Its functional parent is coenzyme A(4-) . It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>N[C@@H](CCC(=O)N[C@@H](CSN=O)C(=O)NCC([O-])=O)C([O-])=O</smiles> <smiles>N[C@@H](CCC(=O)N[C@@H](CSN=O)C(=O)NCC([O-])=O)C([O-])=O</smiles> is A peptide anion obtained by deprotonation of both carboxy groups of S-nitrosoglutathione. It is also related to or classified as peptide anion .


The molecule <smiles>O([C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)OCC=2C=CC(=CC2)C3CC3)O)O)C[C@@H]([C@@H]([C@@H](CCCCCCCCCCCCCC)O)O)NC(CCCCCCCCCCCCCCCCCCCCCCCCC)=O</smiles> <smiles>O([C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)OCC=2C=CC(=CC2)C3CC3)O)O)C[C@@H]([C@@H]([C@@H](CCCCCCCCCCCCCC)O)O)NC(CCCCCCCCCCCCCCCCCCCCCCCCC)=O</smiles> is A glycophytoceramide having a 4-O-(cyclopropylmethyl)-alpha-D-galactosyl residue at the O-1 position and a hexacosanoyl group attached to the nitrogen. One of a series of an extensive set of 4"-O-alkylated alpha-GalCer analogues evaluated (PMID:30556652) as invariant natural killer T-cell (iNKT) antigens. Its functional parent is alpha-D-galactose . It is also related to or classified as glycophytoceramide .


The molecule <smiles>O1[C@H](C(O)(C)C)[C@@H](O)[C@@H]2[C@]3([C@@H]1CC[C@]4([C@@]3(O)CC[C@@H]5[C@@]4(C=6NC=7C=CC=C(C7C6C5)C[C@@H](O)C(O)(C)C)C)C)O2</smiles> <smiles>O1[C@H](C(O)(C)C)[C@@H](O)[C@@H]2[C@]3([C@@H]1CC[C@]4([C@@]3(O)CC[C@@H]5[C@@]4(C=6NC=7C=CC=C(C7C6C5)C[C@@H](O)C(O)(C)C)C)C)O2</smiles> is Drechmerin F. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>O([C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)OCC=2C=CC(=CC2)C(C)(C)C)O)O)C[C@@H]([C@@H]([C@@H](CCCCCCCCCCCCCC)O)O)NC(CCCCCCCCCCCCCCCCCCCCCCCCC)=O</smiles> <smiles>O([C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)OCC=2C=CC(=CC2)C(C)(C)C)O)O)C[C@@H]([C@@H]([C@@H](CCCCCCCCCCCCCC)O)O)NC(CCCCCCCCCCCCCCCCCCCCCCCCC)=O</smiles> is A glycophytoceramide having a 4-O-(4-tert-butylbenzyl)-alpha-D-galactosyl residue at the O-1 position and a hexacosanoyl group attached to the nitrogen. One of a series of an extensive set of 4"-O-alkylated alpha-GalCer analogues evaluated (PMID:30556652) as invariant natural killer T-cell (iNKT) antigens. Its functional parent is alpha-D-galactose . It is also related to or classified as glycophytoceramide .


The molecule <smiles>NC[C@H]1O[C@H]([C@H](OP(O)(O)=O)[C@@H]1O)n1ccc(=O)[nH]c1=O</smiles> <smiles>NC[C@H]1O[C@H]([C@H](OP(O)(O)=O)[C@@H]1O)n1ccc(=O)[nH]c1=O</smiles> is A 5'-deoxyribonucleotide having uracil as the nucleobase, an amino substituent at the 5'-position and a phosphate group at the 2'-position. It is also related to or classified as 5'-deoxyribonucleotide .


The molecule <smiles>CNCCC(Oc1ccc(cc1)C(F)(F)F)c1ccccc1</smiles> <smiles>CNCCC(Oc1ccc(cc1)C(F)(F)F)c1ccccc1</smiles> is an aromatic ether consisting of 4-trifluoromethylphenol in which the hydrogen of the phenolic hydroxy group is replaced by a 3-(methylamino)-1-phenylpropyl group. It is also related to or classified as aromatic ether , secondary amino compound , (trifluoromethyl)benzenes .


The molecule <smiles>Cl.FC(F)(F)C1=CC=C(OC(C2=CC=CC=C2)CCNC)C=C1</smiles> <smiles>Cl.FC(F)(F)C1=CC=C(OC(C2=CC=CC=C2)CCNC)C=C1</smiles> is N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]-1-propanamine hydrochloride (1:1).  It is also related to or classified as N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine  . It is also related to or classified as hydrochloride .


The molecule <smiles>Cn1c(\C=C\c2cccc(Cl)c2)nc2n(C)c(=O)n(C)c(=O)c12</smiles> <smiles>Cn1c(\C=C\c2cccc(Cl)c2)nc2n(C)c(=O)n(C)c(=O)c12</smiles> is caffeine substituted at its 8-position by an (E)-3-chlorostyryl group. It has the role of EC 1.4.3.4 (monoamine oxidase) inhibitor . It has the role of adenosine A2A receptor antagonist . Its functional parent is caffeine . It is also related to or classified as trimethylxanthine , monochlorobenzenes .


The molecule <smiles>C1[C@]2([C@]3([C@@]([C@@]4(C(=CC(CC4)=O)[C@H](C3)C)C)(CC[C@@]2([C@@](C1)(OC(C)=O)C(=O)C)C)[H])[H])[H]</smiles> <smiles>C1[C@]2([C@]3([C@@]([C@@]4(C(=CC(CC4)=O)[C@H](C3)C)C)(CC[C@@]2([C@@](C1)(OC(C)=O)C(=O)C)C)[H])[H])[H]</smiles> is an acetate ester resulting from the formal condensation of the 17alpha-hydroxy group of medroxyprogesterone with the carboxy group of acetic acid. A widely used progestin in menopausal hormone therapy and in progestogen-only birth control. It has the role of antioxidant . It has the role of inhibitor . It has the role of antineoplastic agent . It has the role of female contraceptive drug . It has the role of synthetic oral contraceptive . It has the role of androgen . It has the role of progestin . It has the role of adjuvant . Its functional parent is medroxyprogesterone .  It is also related to or classified as acetate ester  .  It is also related to or classified as 3-oxo-Delta(4) steroid  . It is also related to or classified as 20-oxo steroid , steroid ester , corticosteroid .


The molecule <smiles>O([C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)OCC=2C=CC(=CC2)C(F)(F)F)O)O)C[C@@H]([C@@H]([C@@H](CCCCCCCCCCCCCC)O)O)NC(CCCCCCCCCCCCCCCCCCCCCCCCC)=O</smiles> <smiles>O([C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)OCC=2C=CC(=CC2)C(F)(F)F)O)O)C[C@@H]([C@@H]([C@@H](CCCCCCCCCCCCCC)O)O)NC(CCCCCCCCCCCCCCCCCCCCCCCCC)=O</smiles> is A glycophytoceramide having a 4-O-[4-(trifluoromethyl)benzyl]-alpha-D-galactosyl residue at the O-1 position and a hexacosanoyl group attached to the nitrogen. One of a series of an extensive set of 4"-O-alkylated alpha-GalCer analogues evaluated (PMID:30556652) as invariant natural killer T-cell (iNKT) antigens. Its functional parent is alpha-D-galactose . It is also related to or classified as glycophytoceramide .


The molecule <smiles>CCCCCCCCC#CCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> <smiles>CCCCCCCCC#CCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> is an alkynic fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 9-octadecynoic acid. Its functional parent is stearolic acid . It is also related to or classified as alkynic fatty acyl-CoA .


The molecule <smiles>O[C@H]1C(C2[C@@](C3[C@](C4[C@@](C5[C@@](CC4)(CC[C@H]5C(C)=C)C(O)=O)(CC3)[H])(CC2)C)(CC1)C)(C)C</smiles> <smiles>O[C@H]1C(C2[C@@](C3[C@](C4[C@@](C5[C@@](CC4)(CC[C@H]5C(C)=C)C(O)=O)(CC3)[H])(CC2)C)(CC1)C)(C)C</smiles> is (1R,3aS,5bS,9R,11aR,13aS)-9-hydroxy-5b,8,8,11a-tetramethyl-1-(prop-1-en-2-yl)icosahydro-3aH-cyclopenta[a]chrysene-3a-carboxylic acid. It is also related to or classified as pentacyclic triterpenoid , hydroxy monocarboxylic acid .


The molecule <smiles>C[Se]CC([NH3+])C(O)=O</smiles> <smiles>C[Se]CC([NH3+])C(O)=O</smiles> is an alpha-amino acid cation having methylselanylmethyl as the side-chain. It is a conjugate acid of Se-methylselenocysteine . It is also related to or classified as alpha-amino-acid cation .


The molecule <smiles>O1C([C@H]2O[C@@H]3[C@@]4([C@@]5(O)[C@]([C@]6(C=7NC=8C=CC=CC8C7C[C@@H]6CC5)C)(C)CC3)[C@@H]([C@@H]2O[C@@H]1[C@@H](O)C(O)(C)C)O4)(C)C</smiles> <smiles>O1C([C@H]2O[C@@H]3[C@@]4([C@@]5(O)[C@]([C@]6(C=7NC=8C=CC=CC8C7C[C@@H]6CC5)C)(C)CC3)[C@@H]([C@@H]2O[C@@H]1[C@@H](O)C(O)(C)C)O4)(C)C</smiles> is Drechmerin D. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>[C@](COC(=O)CCCCCCC/C=C\CCCCCCCC)(OC(=O)CCCCCCC/C=C\CCCCCCCC)([H])COP(OP([O-])(=O)[O-])(=O)[O-]</smiles> <smiles>[C@](COC(=O)CCCCCCC/C=C\CCCCCCCC)(OC(=O)CCCCCCC/C=C\CCCCCCCC)([H])COP(OP([O-])(=O)[O-])(=O)[O-]</smiles> is 1,2-dioleoyl-sn-glycero-3-diphosphate(3-). Its functional parent is oleate . It is also related to or classified as 1,2-diacyl-sn-glycerol 3-diphosphate(3-)  .


The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC([C@H](C(NCCC(NCCSC(=O)CCCCCCC/C=C\CCCCCC)=O)=O)O)(C)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O</smiles> <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC([C@H](C(NCCC(NCCSC(=O)CCCCCCC/C=C\CCCCCC)=O)=O)O)(C)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O</smiles> is A long-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of palmitoleic acid. Its functional parent is palmitoleic acid . It is a conjugate acid of palmitoleoyl-CoA(4-) .  It is also related to or classified as 11,12-saturated fatty acyl-CoA  . It is also related to or classified as hexadecenoyl-CoA .


The molecule <smiles>O([C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)OCC=2C=CC(=CC2)C)O)O)C[C@@H]([C@@H]([C@@H](CCCCCCCCCCCCCC)O)O)NC(CCCCCCCCCCCCCCCCCCCCCCCCC)=O</smiles> <smiles>O([C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)OCC=2C=CC(=CC2)C)O)O)C[C@@H]([C@@H]([C@@H](CCCCCCCCCCCCCC)O)O)NC(CCCCCCCCCCCCCCCCCCCCCCCCC)=O</smiles> is A glycophytoceramide having a 4-O-(4-methylbenzyl)-alpha-D-galactosyl residue at the O-1 position and a hexacosanoyl group attached to the nitrogen. One of a series of an extensive set of 4"-O-alkylated alpha-GalCer analogues evaluated (PMID:30556652) as invariant natural killer T-cell (iNKT) antigens. Its functional parent is alpha-D-galactose . It is also related to or classified as glycophytoceramide .


The molecule <smiles>O([C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)OCC=2C=CC(=C(C2)Cl)Cl)O)O)C[C@@H]([C@@H]([C@@H](CCCCCCCCCCCCCC)O)O)NC(CCCCCCCCCCCCCCCCCCCCCCCCC)=O</smiles> <smiles>O([C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)OCC=2C=CC(=C(C2)Cl)Cl)O)O)C[C@@H]([C@@H]([C@@H](CCCCCCCCCCCCCC)O)O)NC(CCCCCCCCCCCCCCCCCCCCCCCCC)=O</smiles> is A glycophytoceramide having a 4-O-(3,4-dichlorobenzyl)-alpha-D-galactosyl residue at the O-1 position and a hexacosanoyl group attached to the nitrogen. One of a series of an extensive set of 4"-O-alkylated alpha-GalCer analogues evaluated (PMID:30556652) as invariant natural killer T-cell (iNKT) antigens. Its functional parent is alpha-D-galactose . It is also related to or classified as glycophytoceramide .


The molecule <smiles>[H]C(=O)\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C1=C(C)CCCC1(C)C</smiles> <smiles>[H]C(=O)\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C1=C(C)CCCC1(C)C</smiles> is an apo carotenoid compound arising from oxidative degradation of the beta,beta-carotene skeleton at the 10'-position. It is also related to or classified as enal  . It is also related to or classified as apo carotenoid .


The molecule <smiles>C=1C=CC(=C2NC=C(C12)Cl)NS(C3=CC=C(C=C3)S(N)(=O)=O)(=O)=O</smiles> <smiles>C=1C=CC(=C2NC=C(C12)Cl)NS(C3=CC=C(C=C3)S(N)(=O)=O)(=O)=O</smiles> is A chloroindole that is 3-chloro-1H-indole substituted by a [(4-sulfamoylphenyl)sulfonyl]nitrilo group at position 7. It is a carbonic anhydrase inhibitor and a potential anti-cancer agent currently in clinical development. It has the role of EC 4.2.1.1 (carbonic anhydrase) inhibitor . It has the role of antineoplastic agent . It is also related to or classified as sulfonamide  . It is also related to or classified as organochlorine compound  . It is also related to or classified as chloroindole .


The molecule <smiles>C=1(C=NC=C(C1)F)N([C@H](C(NC2CC(C2)(F)F)=O)C3=C(C=CC=C3)Cl)C([C@@]4(CCC(N4C5=NC=CC(=C5)C#N)=O)[H])=O</smiles> <smiles>C=1(C=NC=C(C1)F)N([C@H](C(NC2CC(C2)(F)F)=O)C3=C(C=CC=C3)Cl)C([C@@]4(CCC(N4C5=NC=CC(=C5)C#N)=O)[H])=O</smiles> is A tertiary carboxamide resulting from the formal condensation of the carboxy group of (2S)-1-(4-cyanopyridin-2-yl)-5-oxopyrrolidine-2-carboxylic acid with the secondary amino group of (2S)-2-(2-chlorophenyl)-N-(3,3-difluorocyclobutyl)-2-[(5-fluoropyridin-3-yl)amino]acetamide. It is approved by the FDA for the treatment of acute myeloid leukemia (AML) in patients with an isocitrate dehydrogenase-1 (IDH1) mutation. It has the role of EC 1.1.1.42 (isocitrate dehydrogenase) inhibitor . It has the role of antineoplastic agent . It is also related to or classified as secondary carboxamide  . It is also related to or classified as tertiary carboxamide  .  It is also related to or classified as organofluorine compound  . It is also related to or classified as pyrrolidin-2-ones  . It is also related to or classified as cyanopyridine , monochlorobenzenes .


The molecule <smiles>C[Se]CC(N)C([O-])=O</smiles> <smiles>C[Se]CC(N)C([O-])=O</smiles> is an alpha-amino acid anion having methylselanylmethyl as the side-chain. It is also related to or classified as alpha-amino-acid anion .


The molecule <smiles>O1[C@@H]([C@H]([C@@H]([C@@H]1N2C(N=C(C=C2)N)=O)C#N)O)CO</smiles> <smiles>O1[C@@H]([C@H]([C@@H]([C@@H]1N2C(N=C(C=C2)N)=O)C#N)O)CO</smiles> is A pyrimidine 2'-deoxyribonucleoside that is 2'-deoxycytidine having a cyano group in the 2'-position. It is the active metabolite of the anti-cancer drug, sapacitabine which is currently in clinical development for the treatment of hematologic malignancies and solid tumors. It has the role of antineoplastic agent . It has the role of drug metabolite . It has the role of DNA synthesis inhibitor . It is also related to or classified as nitrile  . It is also related to or classified as pyrimidine 2'-deoxyribonucleoside .


The molecule <smiles>COc1cc(O)c2c(c1)oc1ccc(O)c(OC)c1c2=O</smiles> <smiles>COc1cc(O)c2c(c1)oc1ccc(O)c(OC)c1c2=O</smiles> is A member of the class of  xanthones that is 9H-xanthen-9-one substituted by hydroxy groups at positions 2 and 8 and methoxy groups at positions 1 and 6. It has the role of plant metabolite . It is also related to or classified as polyphenol , aromatic ether , xanthones .


The molecule <smiles>O1[C@@H]([C@H]([C@@H]([C@@H]1N2C(N=C(C=C2)NC(CCCCCCCCCCCCCCC)=O)=O)C#N)O)CO</smiles> <smiles>O1[C@@H]([C@H]([C@@H]([C@@H]1N2C(N=C(C=C2)NC(CCCCCCCCCCCCCCC)=O)=O)C#N)O)CO</smiles> is A nucleoside analogue resulting from the formal condensation of the carboxy group of hexadecanoic acid with the amino group of CNDAC. It is the prodrug of CNDAC and is currently in clinical development for the treatment of acute myeloid leukemia (AML). It has the role of antimetabolite . It has the role of antineoplastic agent . It has the role of prodrug . It has the role of DNA synthesis inhibitor . Its functional parent is CNDAC . Its functional parent is hexadecanoic acid . It is also related to or classified as secondary carboxamide  . It is also related to or classified as nitrile  . It is also related to or classified as nucleoside analogue .


The molecule <smiles>N([C@H]1C[C@@H](N(CC1)C)C=2NC=3C(N2)=CC=CC3)C(=O)NC=4C=CC(=CC4)C#N</smiles> <smiles>N([C@H]1C[C@@H](N(CC1)C)C=2NC=3C(N2)=CC=CC3)C(=O)NC=4C=CC(=CC4)C#N</smiles> is A member of the class of benzimidazoles that is 1H-benzimidazole which is substituted by a (2R,4S)-4-{[(4-cyanophenyl)carbamoyl]amino}-1-methylpiperidin-2-yl group at position 2. It is a hedgehog signalling pathway inhibitor that acts by binding to Smoothened (SMO) receptors and blocking signal transduction (IC50 = 5 nM). It is used in combination with low-dose cytarabine, for the treatment of newly-diagnosed acute myeloid leukemia (AML) in adult patients (aged >= 75 years), or who have medical conditions that prevent the use of standard chemotherapy. It has the role of Hedgehog signaling pathway inhibitor . It has the role of antineoplastic agent . It has the role of SMO receptor antagonist .  It is also related to or classified as nitrile  . It is also related to or classified as phenylureas , benzimidazoles , piperidines .


The molecule <smiles>[H]C(=O)C(\C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C1=C(C)CCCC1(C)C</smiles> <smiles>[H]C(=O)C(\C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C1=C(C)CCCC1(C)C</smiles> is an apo carotenoid triterpenoid compound arising from oxidative degradation of the beta,beta-carotene skeleton at the 8'-position.  It is also related to or classified as enal  . It is also related to or classified as apo carotenoid triterpenoid .


The molecule <smiles>[H]C(=O)C(\C)=C\C=C\C(C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C1=C(C)CCCC1(C)C</smiles> <smiles>[H]C(=O)C(\C)=C\C=C\C(C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C1=C(C)CCCC1(C)C</smiles> is an apo carotenoid C35 terpenoid compound arising from oxidative degradation of the beta,beta-carotene skeleton at the 4'-position. It is also related to or classified as enal  . It is also related to or classified as apo carotenoid C35 terpenoid .


The molecule <smiles>[C@H]1(O)C(O)O[C@H](COS(=O)(=O)O)[C@H]([C@@H]1O)O</smiles> <smiles>[C@H]1(O)C(O)O[C@H](COS(=O)(=O)O)[C@H]([C@@H]1O)O</smiles> is A monosaccharide sulfate that is D-glucopyranose carrying a single sulfo substituent at position 6. Its functional parent is D-glucopyranose . It is a conjugate acid of D-glucopyranose 6-sulfate(1-) . It is also related to or classified as monosaccharide sulfate .


The molecule <smiles>O1[C@@]2(OC(C)(C)[C@H]([C@H]2O)C)[C@H]([C@@H]3[C@@]4([C@@]1(C5=C(C(=C(O)C=C5)C)CC4)CC3)C)C</smiles> <smiles>O1[C@@]2(OC(C)(C)[C@H]([C@H]2O)C)[C@H]([C@@H]3[C@@]4([C@@]1(C5=C(C(=C(O)C=C5)C)CC4)CC3)C)C</smiles> is Blazeispirol F. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>[C@H]1(O)C(O)O[C@H](COS(=O)(=O)[O-])[C@H]([C@@H]1O)O</smiles> <smiles>[C@H]1(O)C(O)O[C@H](COS(=O)(=O)[O-])[C@H]([C@@H]1O)O</smiles> is an organosulfate oxoanion resulting from deprotonation of the sulfate OH group of D-glucopyranose 6-sulfate; major species at pH 7.3. It is also related to or classified as organosulfate oxoanion  .


The molecule <smiles>O=C1C2=C(O)C3=C(OC)C=C(OC)C=C3C=C2OC(=C1)CC4=CC=CC=C4</smiles> <smiles>O=C1C2=C(O)C3=C(OC)C=C(OC)C=C3C=C2OC(=C1)CC4=CC=CC=C4</smiles> is 5-hydroxy-6,8-dimethoxy-2-benzyl-4H-naphtho[2,3-b]-pyran-4-one. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>O([C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)OCC=2C=CC=CC2)O)O)C[C@@H]([C@@H]([C@@H](CCCCCCCCCCCCCC)O)O)NC(CCCCCCCCCCCCCCCCCCCCCCCCC)=O</smiles> <smiles>O([C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)OCC=2C=CC=CC2)O)O)C[C@@H]([C@@H]([C@@H](CCCCCCCCCCCCCC)O)O)NC(CCCCCCCCCCCCCCCCCCCCCCCCC)=O</smiles> is A glycophytoceramide having a 4-O-benzyl-alpha-D-galactosyl residue at the O-1 position and a hexacosanoyl group attached to the nitrogen. One of a series of an extensive set of 4"-O-alkylated alpha-GalCer analogues evaluated (PMID:30556652) as invariant natural killer T-cell (iNKT) antigens. Its functional parent is alpha-D-galactose . It is also related to or classified as glycophytoceramide .


The molecule <smiles>[C@H]1(COS(=O)(=O)[O-])OC(=O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>[C@H]1(COS(=O)(=O)[O-])OC(=O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is anion of 6-O-sulfono-D-glucono-1,5-lactone arising from deprotonation of the sulfate OH group; major species at pH 7.3. It is also related to or classified as organosulfate oxoanion  .


The molecule <smiles>[C@@H]1(O)[C@@H](N)C(O[C@H](COP(=O)([O-])[O-])[C@H]1O)=O</smiles> <smiles>[C@@H]1(O)[C@@H](N)C(O[C@H](COP(=O)([O-])[O-])[C@H]1O)=O</smiles> is dianion of 2-amino-2-deoxy-6-O-phosphono-D-glucono-1,5-lactone arising from deprotonation of the phosphate OH groups; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>[H]C(=O)\C=C(C)\C=C\C=C(/C)C([H])=O</smiles> <smiles>[H]C(=O)\C=C(C)\C=C\C=C(/C)C([H])=O</smiles> is an apo carotenoid monoterpenoid compound arising from oxidative degradation of the beta,beta-carotene skeleton at the 8'- and 15-positions.   It is also related to or classified as enal  . It is also related to or classified as dialdehyde , apo carotenoid monoterpenoid .


The molecule <smiles>C1(=CC(=C(C(=C1)OC)/C=C/S(CC2=CC=C(C(=C2)NCC([O-])=O)OC)(=O)=O)OC)OC.[Na+]</smiles> <smiles>C1(=CC(=C(C(=C1)OC)/C=C/S(CC2=CC=C(C(=C2)NCC([O-])=O)OC)(=O)=O)OC)OC.[Na+]</smiles> is the sodium salt of rigosertib. It is an anti-cancer agent which has been granted Orphan Drug Designation by the FDA for use in patients with myelodysplastic syndromes (MDS). It has the role of EC 2.7.11.21 (polo kinase) inhibitor . It has the role of antineoplastic agent . It has the role of microtubule-destabilising agent . It has the role of apoptosis inducer . It is also related to or classified as organic sodium salt .


The molecule <smiles>[C@@H]1([C@@H]([C@H](OC(C1)=O)COP([O-])(=O)[O-])O)O</smiles> <smiles>[C@@H]1([C@@H]([C@H](OC(C1)=O)COP([O-])(=O)[O-])O)O</smiles> is dianion of 2-deoxy-6-O-phosphono-D-glucono-1,5-lactone arising from deprotonation of the phosphate OH groups; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>C[Se]C[C@@H]([NH3+])C(O)=O</smiles> <smiles>C[Se]C[C@@H]([NH3+])C(O)=O</smiles> is A D-alpha-amino acid cation having methylselanylmethyl as the side-chain. It is a conjugate acid of Se-methyl-D-selenocysteine . It is also related to or classified as Se-methylselenocysteinium  .


The molecule <smiles>O=C(OC(/C=C\1/C=C(C)C=2C13OC3CCN2)C(OC(=O)C)C)C(CC)C</smiles> <smiles>O=C(OC(/C=C\1/C=C(C)C=2C13OC3CCN2)C(OC(=O)C)C)C(CC)C</smiles> is Kobutimycin B.  It is also related to or classified as gitoxigenin  . It is also related to or classified as organonitrogen heterocyclic compound .


The molecule <smiles>[C@H]1(O)C(=O)O[C@H](COP(=O)([O-])[O-])[C@H](O)[C@@H]1O</smiles> <smiles>[C@H]1(O)C(=O)O[C@H](COP(=O)([O-])[O-])[C@H](O)[C@@H]1O</smiles> is dianion of 6-O-phosphono-D-galactono-1,5-lactone arising from deprotonation of the phosphate OH groups; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>NC1=CC=C(C=C1)S(=O)(=O)NC=2SC(=CN2)CC(=O)O</smiles> <smiles>NC1=CC=C(C=C1)S(=O)(=O)NC=2SC(=CN2)CC(=O)O</smiles> is A sulfonamide consisting of 1,3-thiazol-5-ylacetic acid with a 4-aminobenzenesulfonamido group at the thiazole 2-position. It has the role of hapten .  It is also related to or classified as sulfonamide  . It is also related to or classified as monocarboxylic acid .


The molecule <smiles>C1(=CC(=C(C(=C1)OC)/C=C/S(CC2=CC=C(C(=C2)NCC([O-])=O)OC)(=O)=O)OC)OC</smiles> <smiles>C1(=CC(=C(C(=C1)OC)/C=C/S(CC2=CC=C(C(=C2)NCC([O-])=O)OC)(=O)=O)OC)OC</smiles> is A monocarboxylic acid anion that is the conjugate base of rigosertib, resulting from the deprotonation of the carboxy group. The major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>C1(=CC(=C(C(=C1)OC)/C=C/S(CC2=CC=C(C(=C2)NCC(O)=O)OC)(=O)=O)OC)OC</smiles> <smiles>C1(=CC(=C(C(=C1)OC)/C=C/S(CC2=CC=C(C(=C2)NCC(O)=O)OC)(=O)=O)OC)OC</smiles> is an N-[2-methoxy-5-({[2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonyl}methyl)phenyl]glycine in which the double bond has E-configuration. It is a non-ATP-competitive inhibitor of PLK1 with an IC50 of 9 nM and exhibits anti-cancer properties. It has the role of EC 2.7.11.21 (polo kinase) inhibitor . It has the role of antineoplastic agent . It has the role of microtubule-destabilising agent . It has the role of apoptosis inducer . It is a conjugate acid of rigosertib(1-) . It is also related to or classified as N-[2-methoxy-5-({[2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonyl}methyl)phenyl]glycine  .


The molecule <smiles>O=C(C1=CO[C@@H](C)[C@@H]([C@@H]1CO)C)[C@H](CC)C</smiles> <smiles>O=C(C1=CO[C@@H](C)[C@@H]([C@@H]1CO)C)[C@H](CC)C</smiles> is Colomitide D. It is also related to or classified as enol ether  . It is also related to or classified as enone  .


The molecule <smiles>O1[C@]([C@@H]([C@@H](COC(=O)C)O)O)([H])[C@H](NC(=O)C)[C@@H](O)C[C@@]1(C(O)=O)O</smiles> <smiles>O1[C@]([C@@H]([C@@H](COC(=O)C)O)O)([H])[C@H](NC(=O)C)[C@@H](O)C[C@@]1(C(O)=O)O</smiles> is A member of the class of N-acetylneuraminic acids that is alpha-neuraminic acid which has acetylated on N-5 and O-9. Its functional parent is alpha-neuraminic acid . It is also related to or classified as N-acetylneuraminic acids .


The molecule <smiles>C(O)([C@@]1(OC)C[C@H](O)[C@@H](NC(=O)C)[C@@H](O1)[C@H](O)[C@H](O)COC(=O)C)=O</smiles> <smiles>C(O)([C@@]1(OC)C[C@H](O)[C@@H](NC(=O)C)[C@@H](O1)[C@H](O)[C@H](O)COC(=O)C)=O</smiles> is A member of the class of N-acetylneuraminic acids that is N-acetyl-9-O-acetyl-alpha-neuraminic acid in which the hydroxy group at position 2 (adjacent to the carboxy group) has been methylated to give the corresponding methoxy group. Its functional parent is N-acetyl-9-O-acetyl-alpha-neuraminic acid .  It is also related to or classified as acetate ester  . It is also related to or classified as N-acetylneuraminic acids , cyclic acetal .


The molecule <smiles>C\C(CO)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C</smiles> <smiles>C\C(CO)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C</smiles> is an apo carotenoid C35 terpenoid compound arising from oxidative degradation of the beta,beta-carotene skeleton at the 4'-position. It is also related to or classified as apo carotenoid C35 terpenoid .


The molecule <smiles>[H]C(=O)C(\C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C1=C(C)C[C@@H](O)CC1(C)C</smiles> <smiles>[H]C(=O)C(\C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C1=C(C)C[C@@H](O)CC1(C)C</smiles> is an apo carotenoid triterpenoid compound consisting of 8'-apo-beta-carotene having an aldehyde group in the 8'-position and an (R)-hydroxy substituent at the 3-position. It has the role of plant metabolite .  It is also related to or classified as enal  . It is also related to or classified as apo carotenoid triterpenoid .


The molecule <smiles>NC1=CC=C(C=C1)S(=O)(=O)NC=2C=CC(=CC2)CCCC(=O)O</smiles> <smiles>NC1=CC=C(C=C1)S(=O)(=O)NC=2C=CC(=CC2)CCCC(=O)O</smiles> is A sulfonamide consisting of 4-phenylbutanoic acid with a 4-aminobenzenesulfonamido group at the phenyl 4-position. It has the role of hapten .  It is also related to or classified as sulfonamide  . It is also related to or classified as monocarboxylic acid .


The molecule <smiles>[H]C(=O)C(\C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C1=C(C)CCCC1(C)C</smiles> <smiles>[H]C(=O)C(\C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C1=C(C)CCCC1(C)C</smiles> is an apo carotenoid C25 terpenoid compound arising from oxidative degradation of the beta,beta-carotene skeleton at the 12'-position. It is also related to or classified as enal  . It is also related to or classified as apo carotenoid C25 terpenoid .


The molecule <smiles>C=1(C(=CC(=CC1)Cl)Cl)OC2=CC=C(C=C2)O[C@H](C(OC)=O)C</smiles> <smiles>C=1(C(=CC(=CC1)Cl)Cl)OC2=CC=C(C=C2)O[C@H](C(OC)=O)C</smiles> is A methyl 2-[4-(2,4-dichlorophenoxy)phenoxy]propanoate that is the (S)-enantiomer of diclofop-methyl. It is also related to or classified as methyl 2-[4-(2,4-dichlorophenoxy)phenoxy]propanoate  .


The molecule <smiles>C=1(C(=CC(=CC1)Cl)Cl)OC2=CC=C(C=C2)O[C@@H](C(OC)=O)C</smiles> <smiles>C=1(C(=CC(=CC1)Cl)Cl)OC2=CC=C(C=C2)O[C@@H](C(OC)=O)C</smiles> is A methyl 2-[4-(2,4-dichlorophenoxy)phenoxy]propanoate that is the (R)-enantiomer of diclofop-methyl. It is also related to or classified as methyl 2-[4-(2,4-dichlorophenoxy)phenoxy]propanoate  .