mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C[C@@H]1[C@]2(CC[C@H]3[C@]([C@@H]2CCC(=O)O1)(CC[C@@]4([C@@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C)C)C)C)C</smiles> is a pentacyclic triterpenoid isolated from the leaves of Garcia parviflora. It is a terpene lactone, a pentacyclic triterpenoid and an epsilon-lactone. It derives from a friedelin.
The molecule <smiles>Cn1c2ccccc2c(=O)c2c(O)cc3occc3c12</smiles> is Furofoline I. Its functional parent is acridone. It is also related to or classified as acridines.
The molecule <smiles>C1=CC2=C(C(=C1)Cl)SC=C2CO[C@H](CN3C=CN=C3)C4=C(C=C(C=C4)Cl)Cl.[N+](=O)(O)[O-]</smiles> is an organic nitrate salt obtained by reaction of equimolar amounts of (S)-sertaconazole and nitric acid. It contains a (S)-sertaconazole(1+). It is an enantiomer of an arasertaconazole nitrate.
The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CN(C=N3)C)C(=O)N(C[C@@H]1OC)C)C)CC4CC4</smiles> is N-[(4S,7R,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]-1-methyl-4-imidazolesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCC(=O)O</smiles> is a very long-chain omega-3 fatty acid that is hexacosanoic acid having six double bonds located at positions 8, 11, 14, 17, 20, 23 (the 8Z,11Z,14Z,17Z,20Z,23Z-isomer). It is an omega-3 fatty acid and a hexacosahexaenoic acid. It is a conjugate acid of an (8Z,11Z,14Z,17Z,20Z,23Z)-hexacosahexaenoate.
The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)CC3CCCCC3)N=N2)[C@@H](C)CO</smiles> is (8S,9R)-9-[[cyclohexylmethyl(methyl)amino]methyl]-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>B([C@H](CC(C)C)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C2=NC=CN=C2)(O)O</smiles> is l-Phenylalaninamide substituted at the amide nitrogen by a 1-(dihydroxyboranyl)-3-methylbutyl group and at N(alpha) by a pyrazin-2-ylcarbonyl group. It is a dipeptidyl boronic acid that reversibly inhibits the 26S proteasome. It has a role as an antineoplastic agent, a proteasome inhibitor, a protease inhibitor and an antiprotozoal drug. It is an amino acid amide, a member of pyrazines and a L-phenylalanine derivative. It derives from a boronic acid.
The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)CC3=CC=C(C=C3)C)[C@H](C)CO</smiles> is (8S,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl-[(4-methylphenyl)methyl]amino]methyl]-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)S(=O)(=O)C3=CC=CC=C3C)[C@@H](C)CO</smiles> is N-[[(8R,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N,2-dimethylbenzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(=O)[O-].[NH4+]</smiles> is an ammonium salt obtained by reaction of ammonia with acetic acid. A deliquescent white crystalline solid, it has a relatively low melting point (114℃) for a salt. Used as a food acidity regulator, although no longer approved for this purpose in the EU. It has a role as a food acidity regulator and a buffer. It is an acetate salt and an ammonium salt.
The molecule <smiles>CC(=CC1C(C1(C)C)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C</smiles> is a cyclopropanecarboxylate ester. It has a role as a pyrethroid ester insecticide and an agrochemical. It derives from a chrysanthemic acid.
The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)CC3=CC=CC=C3C)[C@H](C)CO</smiles> is (8S,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl-[(2-methylphenyl)methyl]amino]methyl]-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1=CC(C(C(=C1)C(=O)O)O)O</smiles> is a cyclohexadienecarboxylic acid having the C=C bonds at the 1- and 3-positions, the carboxylic acid at the 1-position and two hydroxy substituents at the 5- and 6-positions. It is a cyclohexadienecarboxylic acid and an alpha,beta-unsaturated monocarboxylic acid. It is a conjugate acid of a 2,3-dihydroxy-2,3-dihydrobenzoate.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@@H]2[C@H](OC([C@@H]([C@H]2O)NC(=O)C)O)CO)CO)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@@H]9[C@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O</smiles> is a branched ten-membered mannooligosaccharide derivative consisting of eight D-mannosyl residues and two N-acetylglucosamine residues, one of which is at the reducing end. It is a N-glycan derivative and a high-mannose oligosaccharide.
The molecule <smiles>[C@H](O)(CCC1=C(C(NC(N1)=O)=O)/C=C/C(=O)C)[C@@H]([C@@H](CO)O)O</smiles> is A nucleobase analogue that is uracil substituted with a (1-deoxy-D-ribityl)methyl group at position 6 and a (1E)-3-oxobut-1-en-1-yl group at position 5; one of 20 modifications to the potent microbial riboflavin-based metabolite antigen 5-(2-oxopropylideneamino)-6-D-ribityl aminouracil (5-OP-RU), an activator of mucosal-associated invariant T (MAIT) cells when presented by the MR1 protein (reported in MED:32123373). It has the role of epitope. Its functional parent is uracil. It is also related to or classified as pyrimidone, nucleobase analogue.
The molecule <smiles>COC1=CC(=CC(=C1)C(=O)O)OC</smiles> is a methoxybenzoic acid that is benzoic acid which is substituted by methoxy groups at positions 3 and 5. It has a role as a plant metabolite. It is a conjugate acid of a 3,5-dimethoxybenzoate.
The molecule <smiles>CC(C)(C)[S@](=O)N1CC2=CC(=NC(=C2[C@@H]1CCO)C3=CC=CC(=C3)C4=CC=CC(=C4)C#N)C(=O)N5CCCCC5</smiles> is 3-[3-[(3S)-2-[(S)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-6-[oxo(1-piperidinyl)methyl]-1,3-dihydropyrrolo[3,4-c]pyridin-4-yl]phenyl]benzonitrile. It is also related to or classified as nitrile . It is also related to or classified as biphenyls.
The molecule <smiles>C1=CC=C(C=C1)OC2=NC3=C(C=C2)C=C(C=C3)CC(C(=O)O)NC(=O)C4=C(C=CC=C4Cl)Cl</smiles> is an N-acyl amino acid that is alanine substituted by a 2,6-dichlorobenzoyl group at the N and a 2-phenoxy-6-quinolyl group at position 3. It is a member of quinolines, a dichlorobenzene, a non-proteinogenic amino acid derivative, an aromatic ether and a N-acyl-amino acid. It contains a 2,6-dichlorobenzoyl group.
The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3CC3)C(=O)N(C[C@H]1OC)C)C)CCC(F)(F)F</smiles> is N-[(4S,7R,8S)-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]cyclopropanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CS(=O)(=O)/N=C(/C1=C(C=CC(=C1)OC2=C(C=C(C=C2)C(F)(F)F)Cl)[N+](=O)[O-])\\[O-]</smiles> is an organic nitrogen anion resulting from the removal of a proton from the N-sulfonylcarboxamide moiety of fomesafen. It is a conjugate base of a fomesafen.
The molecule <smiles>[Na+].[H]C(=C([H])c1cc(c2ccc(cc2[o+]1)N(CC)CC)C(C)(C)C)C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O</smiles> is DY-681. It has the role of fluorochrome. It is also related to or classified as organic sodium salt.
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=C4F)CC(=O)NCC5=CC6=C(C=C5)OCO6</smiles> is N-[(2R,4aS,12aS)-2-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-2-fluorobenzamide. It is also related to or classified as organohalogen compound . It is also related to or classified as carbonyl compound.
The molecule <smiles>C1CCN(CC1)CCOC2=CC=C(C=C2)C3=CN4C(=C(C=N4)C5=CC=NC=C5)N=C3</smiles> is a pyrazolopyrimidine that is pyrazolo[1,5-a]pyrimidine which is substituted at positions 3 and 6 by pyridin-4-yl and p-[2-(piperidin-1-yl)ethoxy]phenyl groups, respectively. It is a potent, selective, reversible, and ATP-competitive inhibitor of AMPK (AMP-activated protein kinase, EC 2.7.11.31) and a selective inhibitor of bone morphogenetic protein (BMP) signaling. It has a role as an EC 2.7.11.31 {[hydroxymethylglutaryl-CoA reductase (NADPH)] kinase} inhibitor and a bone morphogenetic protein receptor antagonist. It is a pyrazolopyrimidine, a member of piperidines, an aromatic ether and a member of pyridines.
The molecule <smiles>CC(=O)C1=CC=CN1C</smiles> is a pyrrole carrying methyl and acetyl substituents at the 1- and 2-positions respectively. It is a member of pyrroles, a methyl ketone and an aromatic ketone.
The molecule <smiles>COC1=C(C=C(C=C1)C2=CC3=C(C=C2)C=C(C=C3)C(=O)O)C45CC6CC(C4)CC(C6)C5</smiles> is a naphthoic acid that is CD437 in which the phenolic hydroxy group has been converted to its methyl ether. It has a role as a dermatologic drug, a non-steroidal anti-inflammatory drug and an EC 2.7.11.22 (cyclin-dependent kinase) inhibitor. It is a monocarboxylic acid, a member of adamantanes and a naphthoic acid. It derives from a CD437.
The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)CC3=CC=C(C=C3)O)N=N2)[C@H](C)CO</smiles> is (8S,9R)-9-[[(4-hydroxyphenyl)methyl-methylamino]methyl]-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[H]C(=C([H])c1cc(c2ccc(cc2[o+]1)N(CC)CC)C(C)(C)C)C([H])=C1N(CCCCCC(O)=O)c2ccc(cc2C1(C)C)S([O-])(=O)=O</smiles> is DY-680. It has the role of fluorochrome. It is also related to or classified as oxonium betaine.
The molecule <smiles>CN1C=[N+](C2=C1C(=O)NC=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O</smiles> is a positively charged methylinosine in which a single methyl substituent is located at position 7 on the hypoxanthine ring. It has a role as a metabolite. It is a member of inosines and an organic cation. It derives from an inosine.
The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)NC3=CC=C(C=C3)OC)[C@H](C)CO</smiles> is 1-[[(8S,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>COC1=C(C2=C(C=C1O)OC(=CC2=O)C3=CC=CC=C3)[O-]</smiles> is a flavonoid oxoanion obtained by deprotonation of the 7-hydroxy group of oroxylin A. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It has a role as an antineoplastic agent and an EC 1.14.13.39 (nitric oxide synthase) inhibitor. It is a conjugate base of an oroxylin A.
The molecule <smiles>[H]C(=C([H])c1cc(c2ccc(cc2[o+]1)N(CC)CC)C(C)(C)C)C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O</smiles> is an anionic C3 cyanine-type compound having indoleinine and chromenylium substituents at either end. It has the role of fluorochrome. It is also related to or classified as organosulfonate oxoanion .
The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)OCC3=CC=CC=C3)[C@H](C)CO</smiles> is N-[[(8R,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methylcarbamic acid (phenylmethyl) ester. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCC1=CC(=O)OC2=C1C3=C(C=CC(O3)(C)C)C4=C2[C@H]([C@H]([C@@H](O4)C)C)O</smiles> is an organic heterotetracyclic compound that is 11,12-dihydro-2H,6H,10H-dipyrano[2,3-f:2',3'-h]chromen-2-one substituted by a hydroxy group at position 12, methyl groups at positions 6, 6, 10 and 11 and a propyl group at position 4 (the 10S,11R,12S stereoisomer). Isolated from Calophyllum lanigerum var austrocoriaceum and Calophyllum brasiliense, it exhibits potent activity against HIV-1 reverse transcriptase. It has a role as a HIV-1 reverse transcriptase inhibitor and a plant metabolite. It is a delta-lactone, a cyclic ether, a secondary alcohol and an organic heterotetracyclic compound.
The molecule <smiles>CC\\1=C(/C(=C/C2=C(C(=C(N2)/C=C\\3/C(=C(C(=O)N3)C)C=C)C)CCC(=O)O)/N/C1=C\\C4=NC(=O)C(=C4C)C=C)CCC(=O)O</smiles> is a linear tetrapyrrole produced in the reticuloendothelial system by the first step of heme degradation, catalysed by heme oxygenase. It has a role as a human metabolite and a mouse metabolite. It is a conjugate acid of a biliverdin(2-).
The molecule <smiles>O1C(C=C(C=C1C2=CC=CN=C2)O)=O</smiles> is A member of the class of 2-pyranones that is 2H-pyran-2-one which has been substituted at positions 4 and 6 by hydroxy and pyridin-3-yl groups, respectively. It is a conjugate acid of 2-oxo-6-(pyridin-3-yl)-2H-pyran-4-olate. It is also related to or classified as pyridines, 2-pyranones.
The molecule <smiles>CC(=O)NC1=CC=C(C=C1)C(=O)CCl</smiles> is an alpha-chloroketone that is acetanilide in the para- position is substituted by a chloroacetyl group. It is an alpha-chloroketone, a member of acetamides and an aromatic ketone.
The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3CC3)C(=O)N(C[C@H]1OC)C)C)C(=O)C4=CC=CC=N4</smiles> is N-[(5S,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-[oxo(2-pyridinyl)methyl]-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCC[C@H]1[C@@H](C(=O)C[C@@H](/C(=C\\C)/CC2=C1C(=O)OC2=O)O)O</smiles> is a cyclic dicarboxylic anhydride that is 5,6,7,8,9,10-hexahydro-1H-cyclonona[c]furan-1,3(4H)-dione substituted by an ethylidene group at position 9, hydroxy groups at position 5 and 8, a propyl group at position 4 and an oxo group at position 6. It has a role as a metabolite and a herbicide. It is a cyclic dicarboxylic anhydride, an organic heterobicyclic compound and a secondary alpha-hydroxy ketone.
The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)CC3=CC(=CC=C3)C(F)(F)F)N=N2)[C@@H](C)CO</smiles> is (8R,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C(C(=O)N)N(CC(=O)O)CC(=O)O</smiles> is a tricarboxylic acid amide that is a Good's buffer substance, pKa = 6.6 at 20 ℃. It is a dicarboxylic acid, a tricarboxylic acid amide and an ADA. It derives from a nitrilotriacetic acid. It is a conjugate acid of a 2,2'-[(2-amino-2-oxoethyl)imino]diacetate(1-).
The molecule <smiles>CCOC(=O)N(C)C[C@H]1[C@H](CN(C(=O)CCCN2C(=CN=N2)CO1)[C@H](C)CO)C</smiles> is N-[[(8S,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methylcarbamic acid ethyl ester. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC1=CC(=C(C=C1)OC2=CC=CC=C2C3=CSC(=N3)NC4=NCCCN4)C</smiles> is a member of the class of guanidines that is tetrahydropyrimidin-2(1H)-imine in which the hydrogen of the imino group is replaced by a thiazol-2-yl group which in turn is substituted by a 2-(2,4-dimethylphenoxy)phenyl group at position 4. It has been used for the topical treatment of fungal nail infections. It has a role as an antifungal drug. It is a member of 1,3-thiazoles, an aromatic ether and a member of guanidines.
The molecule <smiles>C1C[C@H]2[C@@H](COC[C@H](CN2C(=O)C3=CC=NC=C3)O)O[C@H]1CC(=O)NCC4=CC(=CC=C4)F</smiles> is 2-[(3S,6aS,8R,10aS)-3-hydroxy-1-[oxo(pyridin-4-yl)methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(3-fluorophenyl)methyl]acetamide. It is also related to or classified as pyridinemonocarboxylic acid, aromatic carboxylic acid.
The molecule <smiles>C1=CC=C(C=C1)[P+](C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4</smiles> is a polyatomic cation consisting of four phenyl groups attached to a central phosphonium. It is a polyatomic cation, a phosphorus molecular entity and a heteroorganic entity. It derives from a hydride of a phosphonium.
The molecule <smiles>C1=CC(=N)C=CC1=C(C2=CC=C(C=C2)N)C3=CC=C(C=C3)N</smiles> is an imine that is 4-methylidenecyclohexa-2,5-dien-1-imine in which both the hydrogens of the methylidene group are replaced by 4-aminophenyl groups. The hydrochloride salt is the histological dye 'pararosaniline'. It has a role as a fluorochrome and a histological dye. It is a substituted aniline and an imine. It is a conjugate base of a pararosaniline(1+).
The molecule <smiles>[H]C(=C([H])c1cc([o+]c2cc3N(CCCS([O-])(=O)=O)C(C)(C)C=C(C)c3cc12)-c1ccccc1)C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O</smiles> is an organosulfonate oxoanion obtained by deprotonation of the sulfonic acid groups of 4-{3-[3-(3-carboxypropyl)-3-methyl-5-sulfo-1-(3-sulfopropyl)-1,3-dihydro-2H-indol-2-ylidene]prop-1-en-1-yl}-6,8,8-trimethyl-2-phenyl-9-(3-sulfopropyl)-8,9-dihydropyrano[3,2-g]quinolin-1-ium. It is also related to or classified as organosulfonate oxoanion .
The molecule <smiles>C1=CN(N=C1)C[C@@H](C(=O)[O-])[NH3+]</smiles> is zwitterionic form of 3-(pyrazol-1-yl)-L-alanine having an anionic carboxy group and a protonated alpha-amino group; major species at pH 7.3. It is a tautomer of a 3-(pyrazol-1-yl)-L-alanine.
The molecule <smiles>C(CC(C)O)([O-])=O.[Na+]</smiles> is an organic sodium salt resulting from the replacement of the proton from the carboxy group of 3-hydroxybutyric acid by a sodium ion. It has the role of human metabolite. It is also related to or classified as organic sodium salt.
The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)C(=O)NC(C)C)N=N2)[C@@H](C)CO</smiles> is 1-[[(8S,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-1-methyl-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>C[C@]12CC[C@H]3[C@H]([C@@H]1[C@H]([C@H]([C@@H]2O)O)O)CCC4=C3C=CC(=C4)O</smiles> is a 3-hydroxy steroid that is 17beta-estradiol which has been substituted at the 15alpha and 16alpha positions by two additional hydroxy groups. It is a natural estrogen produced exclusively during pregnancy by the fetal liver. It has a role as an estrogen, an estrogen receptor agonist, a human metabolite, a human xenobiotic metabolite and an oral contraceptive. It is a 3-hydroxy steroid, a 17beta-hydroxy steroid, a 16alpha-hydroxy steroid, a 15alpha-hydroxy steroid and a steroid hormone. It derives from a hydride of an estrane.
The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)CC3=CC(=CC=C3)O)N=N2)[C@@H](C)CO</smiles> is (8R,9R)-9-[[(3-hydroxyphenyl)methyl-methylamino]methyl]-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1=CC=C2C(=C1)C(=CC=N2)C3=C(NN=C3)C4=CC=CC=N4</smiles> is a member of the class of pyrazoles carrying pyridin-2-yl and quinolin-4-yl substituents at positions 3 and 4 respectively. It has a role as a TGFbeta receptor antagonist. It is a member of pyrazoles, a member of pyridines and a member of quinolines.
The molecule <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](OC[C@H]3OC(O)[C@H](NC(C)=O)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3O)[C@H](NC(C)=O)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> is A branched amino hexasaccharide comprising a linear tetrasaccharide chain consisting of alpha-neuraminic acid, beta-D-galactose, N-acetyl-D-glucosamine, and N-acetyl-D-galactosamine residues, linked sequentially (2->3), (1->4), and (1->6), with an alpha-L-fucosyl residue linked (1->3) to the N-acetyl-D-glucosamine residue and a D-galactose residue linked (1->3) to the reducing-end N-acetyl-D-glucosamine residue. It has the role of epitope. It is also related to or classified as N-acetylneuraminic acids, galactosamine oligosaccharide, glucosamine oligosaccharide, amino hexasaccharide.
The molecule <smiles>C(COCCOCCOCCOCCOCCOP(=O)(O)O)O</smiles> is a hydroxypolyether phosphate consisting of hexaethylene glycol carrying a single O-phospho group. It derives from a hexaethylene glycol.
The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)CC3=CC=NC=C3)N=N2)[C@@H](C)CO</smiles> is (8R,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CN1[C@@H]2CC[C@@H](O[C@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4=CC(=C(C=C4)F)F)CC(=O)N[C@H]5CCN(C5)CC6=CC=CC=C6</smiles> is N-[(2R,4aR,12aR)-5-methyl-6-oxo-2-[2-oxo-2-[[(3S)-1-(phenylmethyl)-3-pyrrolidinyl]amino]ethyl]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-3,4-difluorobenzamide. It is also related to or classified as organohalogen compound . It is also related to or classified as carbonyl compound.
The molecule <smiles>C1[C@@H]([C@H](O[C@H]1N2C3=C(C(=O)NC(=N3)N)N=C2Cl)CO)O</smiles> is an organochlorine compound comprising 2'-deoxyguanosine having a chloro substituent at position 8 of the guanine ring system. It is a member of guanosines and an organochlorine compound.
The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)CC3=CC(=CC=C3)O)[C@H](C)CO</smiles> is (8R,9S)-9-[[(3-hydroxyphenyl)methyl-methylamino]methyl]-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1CN(CCC1C(=O)ON2C(=O)CCC2=O)S(=O)(=O)C3=CC=CC=C3C4=C5C=CC(=[N+]6CC7=CC=CC=C7C6)C=C5OC8=C4C=CC(=C8)N9CC1=CC=CC=C1C9</smiles> is a cationic fluorescent dye derived from 9-phenylxanthene. It has a role as a fluorochrome. It is an iminium ion and a xanthene dye.
The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)S(=O)(=O)C3=CC=CC=C3C)N=N2)[C@H](C)CO</smiles> is N-[[(8R,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N,2-dimethylbenzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CNc1ccn([C@@H]2O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]2O)c(=O)n1</smiles> is A pyrimidine ribonucleoside 5'-monophosphate having N(4)-methylcytosine as the nucleobase. Its functional parent is cytidine 5'-monophosphate. It is also related to or classified as pyrimidine ribonucleoside 5'-monophosphate.
The molecule <smiles>C(\C=1C(=C(\C(\N1)=C\C=2NC(=C(C2CCC(O)=O)C)/C=C/3\NC([C@@H](C3=C(C)[H])C)=O)CCC(=O)O)C)=C/4\NC(C(=C4C)C=C)=O</smiles> is A member of the class of bilins which functions as the chromophore of light-sensing phytochromes in plants. It has the role of cofactor. It has the role of phytochrome chromophore. It is a conjugate acid of phytochromobilin(2-). It is also related to or classified as bilins.
The molecule <smiles>CC[C@@H](C)[C@@H](C(=O)[O-])[NH3+]</smiles> is an amino acid zwitterion resulting from a transfer of a proton from the carboxy group to the amino group of L-alloisoleucine; major species at pH 7.3. It is an enantiomer of a D-alloisoleucine zwitterion. It is a tautomer of a L-alloisoleucine.