mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>[H][C@@]12[C@H](CC(N)=O)[C@@](C)(CCC(=O)NC[C@@H](C)OP(O)(=O)OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n3cnc4c3nc(N)[nH]c4=O)C3=C(C)C4=[N+]5C(=CC6=[N+]7C(=C(C)C8=[N+]([C@]1(C)[C@@](C)(CC(N)=O)[C@@H]8CCC(N)=O)[Co--]57(C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc5c(N)ncnc15)N23)[C@@](C)(CC(N)=O)[C@@H]6CCC(N)=O)C(C)(C)[C@@H]4CCC(N)=O</smiles> is A cobalt corrinoid consisting of cobinamide guanosyl diphosphate having a 5'-adenosyl group attached to the central cobalt atom. It has the role of Escherichia coli metabolite. It is a conjugate acid of adenosylcobinamide guanosyl diphosphate(1-). It is also related to or classified as adenosines, cobalt corrinoid, guanosine 5'-phosphate.
The molecule <smiles>[H][C@]1(CCCN1C(=O)C#CC)C1=NC(=C2N1C=CN=C2N)C1=CC=C(C=C1)C(=O)NC1=CC=CC=N1</smiles> is A member of the class of imidazopyrazines that is imidazo[1,5-a]pyrazine substituted by 4-(pyridin-2-ylcarbamoyl)phenyl, (2S)-1-(but-2-ynoyl)pyrrolidin-2-yl, and amino groups at positions 1, 3 and 8, respectively. It is an irreversible second-generation Bruton's tyrosine kinase (BTK) inhibitor that is approved by the FDA for the treatment of adult patients with mantle cell lymphoma (MCL) who have received at least one prior therapy. It has the role of antineoplastic agent. It has the role of apoptosis inducer. It has the role of EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor. 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 imidazopyrazine .  It is also related to or classified as ynone . It is also related to or classified as benzamides, pyridines, aromatic amine, pyrrolidinecarboxamide.
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC)COP(=O)([O-])OCC[N+](C)(C)C</smiles> is a phosphatidylcholine 36:2 in which the acyl groups specified at positions 1 and 2 are (9Z,12Z)-octadecadienoyl and octadecanoyl respectively. It derives from a linoleic acid and an octadecanoic acid.
The molecule <smiles>C(CC(=O)O)CCCCC/C=C\C=C\[C@H](/C=C\CCC)OO</smiles> is A hydroperoxyoctadecatrienoic acid that is (9Z,11E,14Z)-octadecatrienoic acid in which the hydroperoxy group is located at position 13S. It has the role of Brassica napus metabolite. Its functional parent is (9Z,11E,14Z)-octadeca-9,11,14-trienoic acid. It is a conjugate acid of (9Z,11E,13S,14Z)-13-hydroperoxyoctadeca-9,11,14-trienoate. It is also related to or classified as hydroperoxyoctadecatrienoic acid.
The molecule <smiles>CCOC(=O)CN1C(=NC2=C1C(=O)N(C(=O)N2C)C)CN3CC(OC(C3)C)C</smiles> is 2-[8-[(2,6-dimethyl-4-morpholinyl)methyl]-1,3-dimethyl-2,6-dioxo-7-purinyl]acetic acid ethyl ester. It is also related to or classified as alpha-amino acid ester .
The molecule <smiles>O=C(OCCCCCC/C=C\CCCCCC)C1=CC(O)=C(N)C=C1</smiles> is B-5354c. It is also related to or classified as phenols . It is also related to or classified as benzoate ester.
The molecule <smiles>O=[N+]([O-])C1=C2C(NC=C2C[C@@H]3N(C(=O)[C@](O)(CC4=CC=C(O)C=C4)N(C3=O)C)C)=CC=C1</smiles> is P-hydroxyphenylthaxtomin A. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>[H]C(=O)CC[NH3+]</smiles> is an organic cation that is the conjugate acid of 3-aminopropanal, formed by protonation of the amino group; major species at pH 7.3. It has the role of Saccharomyces cerevisiae metabolite. It is a conjugate acid of 3-aminopropanal. It is also related to or classified as omega-ammonioaldehyde, organic cation, ammonium ion derivative.
The molecule <smiles>Cc1ccc(cc1)S(N)(=O)=O</smiles> is A sulfonamide that is benzenesulfonamide bearing a methyl group at position 4. It is also related to or classified as sulfonamide .
The molecule <smiles>OC(Cc1cnc[nH]1)C([O-])=O</smiles> is the hydroxy monocarboxylic acid anion that is the conjugate base of 3-(imidazol-5-yl)lactic acid. Its functional parent is lactate. It is also related to or classified as hydroxy monocarboxylic acid anion.
The molecule <smiles>CC1=C[C@H]2[C@](CC1)([C@]3(C([C@@](O2)(C[C@@]34CO4)O)O)C)C</smiles> is an organic heterotricyclic compound that is isolated from the fermentation broth of Curvularia sp. RK97-F166. It has a role as a fungal metabolite. It is a cyclic hemiketal, a bridged compound, an organic heterotricyclic compound and a spiro-epoxide.
The molecule <smiles>C(CCCCCCC/C=C\C/C=C\C/C=C\CC)(=O)OCC(COP(=O)(OCC(CO)O)O)OC(CCCCCCCCCCCCCCC)=O</smiles> is A phosphatidylglycerol (18:3/16:0) in which the 1- and 2-acyl groups are specified as alpha-linolenoyl and hexadecanoyl respectoively. It has the role of Brassica napus metabolite. Its functional parent is hexadecanoic acid. Its functional parent is alpha-linolenic acid. It is also related to or classified as phosphatidylglycerol (18:3/16:0) .
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> is 1-[(3R,9S,10S)-9-[(dimethylamino)methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-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>O=C1[C@@]23C(=O)N[C@H]([C@@H]2[C@H](C)C(=C[C@@H]3C=C(CCC(C(C(C1)O)OC)O)C)C)CC(C)C</smiles> is Aspochalasin K. It has the role of fungal metabolite. It is also related to or classified as cytochalasin.
The molecule <smiles>COC1=CC=CC=C1N2C(=O)C3=C(CCS3)N=C2SCC(=O)NC4=CC5=C(C=C4)OCO5</smiles> is N-(1,3-benzodioxol-5-yl)-2-[[3-(2-methoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]thio]acetamide. It is also related to or classified as organic heterobicyclic compound, organonitrogen heterocyclic compound, organosulfur heterocyclic compound.
The molecule <smiles>COc1ccccc1OCCNCC(O)COc1cccc2[nH]c3ccccc3c12</smiles> is A member of the class of carbazoles that is an adrenergic antagonist with non-selective beta- and alpha-1 receptor blocking properties which helps in the management of congestive heart failure. It has the role of beta-adrenergic antagonist. It has the role of cardiovascular drug. It has the role of vasodilator agent. It has the role of antihypertensive agent. It has the role of alpha-adrenergic antagonist. It is also related to or classified as secondary alcohol . It is also related to or classified as carbazoles, secondary amino compound.
The molecule <smiles>CC1=CNC(=O)NC1=O</smiles> is a pyrimidine nucleobase that is uracil in which the hydrogen at position 5 is replaced by a methyl group. It has a role as a human metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a pyrimidine nucleobase and a pyrimidone.
The molecule <smiles>O([C@@H]1[C@@H](O)[C@H](O[C@H]2[C@H](O)[C@@H](NC(=O)C)C(O[C@@H]2CO)O)O[C@@H]([C@@H]1O)CO)[C@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3NC(=O)C)CO</smiles> is an amino trisaccharide consisting of 2-acetamido-2-deoxy-alpha-D-glucopyranose, beta-D-galactopyranose and 2-acetamido-2-deoxy-D-glucopyranose joined in sequence by (1->3) and (1->4) glycosidic bonds. Its functional parent is beta-D-Galp-(1->4)-D-GlcpNAc. It is also related to or classified as acetamides, glucosamine oligosaccharide, amino trisaccharide.
The molecule <smiles>O=C(O)/C(=C/C=C/[C@H]1C(=C[C@@H](O)[C@@H]2[C@@H]1[C@@H]([C@@H](O)[C@@H](C2)C)C)C)/C</smiles> is Trichodermic acid B. It is also related to or classified as medium-chain fatty acid .
The molecule <smiles>C[C@@H]1CCC=C(C)[C@]11CC[C@H](C1)C(C)=C</smiles> is A spiro compound that is vetispirane that has been dehydrogenated to introduce a double bond position 6-7 and in which the isopropyl subsbstituent has been replaced by a prop-1-en-2-yl group (the 2R,5S,10R isomer). It has the role of plant metabolite.  It is also related to or classified as sesquiterpene . It is also related to or classified as spiro compound.
The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](OC[C@H]3O[C@H](O)[C@H](NC(C)=O)[C@@H](O)[C@H]3O)[C@H](NC(C)=O)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A branched amino tetrasaccharide consisting of a linear trisaccharide comprising beta-D-galactose, N-acetyl-beta-D-glucosamine and N-acetyl-alpha-L-galactosamine residues linked sequentially (1->3) and (1->6), to the N-acetyl-beta-D-glucosamine of which is also linked (1->4) an alpha-L-fucosyl residue. It is also related to or classified as galactosamine oligosaccharide, glucosamine oligosaccharide, amino tetrasaccharide.
The molecule <smiles>[O-]C(=O)CNCC([O-])=O</smiles> is A dicarboxylic acid dianion resulting from the removal of a proton from both of the carboxy groups of iminodiacetic acid. It is also related to or classified as dicarboxylic acid dianion .
The molecule <smiles>CC1=CC2=C(C=C1C)N(C=N2)[C@@H]3[C@@H]([C@@H]([C@H](O3)CO)OP(=O)(O)O[C@H](C)CNC(=O)CC[C@@]\\4([C@H]([C@@H]5[C@]6([C@@]([C@@H](C(=N6)/C(=C\\7/[C@@]([C@@H](C(=N7)/C=C\\8/C([C@@H](C(=N8)/C(=C4\\[N-]5)/C)CCC(=O)N)(C)C)CCC(=O)N)(C)CC(=O)N)/C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O.[Co]</smiles> is a cobalamin in which the central cobalt atom has an oxidation state of +1. It has a role as a human metabolite, an Escherichia coli metabolite and a cofactor. It is a conjugate acid of a cob(I)alamin(1-).
The molecule <smiles>C(CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O)O)O)N</smiles> is a beta-D-glucoside that is the 2-aminoethyl glycoside of a disaccharide consisting of beta-D-glucuronosyl and beta-D-glucosyl residues linked (1->4). It is a beta-D-glucoside and a disaccharide derivative.
The molecule <smiles>O=C1N[C@H](C(=O)N[C@H]1CC=2C3=C(C=CC(=C3)C[C@H](OC(=O)C)C(O)(C)C)NC2C(C=C)(C)C)C</smiles> is Rubrumline G. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CC(C)[C@@]([H])(/C(=N/[C@](CC(=O)O)([H])C(COC1=C(C=CC=C1F)F)=O)/O)NC(C=2C=CC3=CC=CC=C3N2)=O</smiles> is Q-VD-OPh hydrate. It has the role of apoptosis inhibitor. It is also related to or classified as organic molecular entity.
The molecule <smiles>Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O</smiles> is an organophosphate oxoanion obtained by global deprotonation of the hexaphosphate OH groups of P(1),P(6)-bis(5'-adenosyl)hexaphosphate. It is also related to or classified as organophosphate oxoanion.
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)F)[C@H](C)CO)C)CN(C)CC4CC4</smiles> is N-[(3R,9R,10S)-9-[[cyclopropylmethyl(methyl)amino]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-fluorobenzenesulfonamide. 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)NCC(=O)[O-])I.[Na+]</smiles> is an organic sodium salt resulting from the formal reaction of equimolar amounts of 2-iodohippuric acid and sodium. It has been used as a contrast agent in urography. Isotopologues labelled with radioactive iodine were formerly used for determination of effective renal plasma flow. It has also been used labelled with radioactive iodine (iodine-125 or iodine-131) in tests of renal function and in renal imaging. It has a role as a radioopaque medium. It contains a 2-iodohippurate.
The molecule <smiles>C\C=C/C=C(\O)C(O)=O</smiles> is A monocarboxylic acid that is (2Z,4E)-hexa-2,4-dienoic acid in which the hydrogen at position 2 is replaced by a hydroxy group. It is a conjugate acid of (2Z,4Z)-2-hydroxyhexa-2,4-dienoate. It is also related to or classified as enol . It is also related to or classified as alpha,beta-unsaturated monocarboxylic acid.
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)CN(C)CC4=CC=C(C=C4)OC</smiles> is N-[(3S,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3,10-dimethyl-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>CCCCCCCCCCCCCCCCCCCCCCCCC(C(=O)N[C@@H](COP(=O)(O)OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)[C@@H]([C@@H](CCCCCCCCCCCCCC)O)O)O</smiles> is an inositol phosphoceramide obtained by formal condensation of the carboxy group of 2-hydroxyhexacosanoic acid with the amino group of phytosphingosine-1-phospho-(1D-myo-inositol). It has a role as a fungal metabolite and a mammalian metabolite. It derives from a phytosphingosine and a myo-inositol. It is a conjugate acid of a N-(2-hydroxyhexacosanoyl)phytosphingosine-1-phospho-(1D-myo-inositol)(1-).
The molecule <smiles>[H][C@@]12CC[C@](C)(CC1=CC[C@@]1([H])[C@](C)(CCC[C@]21C)C(O)=O)C=C</smiles> is A pimarane diterpenoid resulting from the oxidation of primary alcohol group of 9beta-pimara-7,15-dien-19-ol to the corresponding carboxylic acid. It is a conjugate acid of 9beta-pimara-7,15-dien-19-oate. It is also related to or classified as monocarboxylic acid, pimarane diterpenoid.
The molecule <smiles>CN[C@@H](C)C(=O)N[C@@H](C1CCCCC1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(c1ccccc1)c1ccccc1)C(=O)NCCCCCCNC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)NC)C1CCCCC1)C(c1ccccc1)c1ccccc1</smiles> is A polyamide consisting of hexane-1,6-diamine having a 1-{(2S)-2-cyclohexyl-2-[(N-methyl-L-alanyl)amino]acetyl}-L-prolyl-beta-phenyl-L-phenylalanyl moiety attached to both nitrogens. Its functional parent is methyl 1-{(2S)-2-cyclohexyl-2-[(N-methyl-L-alanyl)amino]acetyl}-L-prolyl-beta-phenyl-L-phenylalaninate. It is also related to or classified as polyamide.
The molecule <smiles>C[C@@]12[C@H](C=C[C@@]3([C@@H]1[C@@H]([C@]45[C@H]3CC[C@](C4)(C(=C)C5)O)C(=O)O)OC2=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O</smiles> is a beta-D-glucoside. It derives from a gibberellin A3. It is a conjugate acid of a gibberellin A3 O-beta-D-glucoside(1-).
The molecule <smiles>OC[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is an alpha-D-glucosyl-(1->4)-D-mannopyranose in which the anomeric hydroxy group has alpha configuration. It is also related to or classified as alpha-D-glucosyl-(1->4)-D-mannopyranose .
The molecule <smiles>C[n+]1cn([C@@H]2O[C@H](COP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c12</smiles> is A guanosine 5'-phosphate that consists of guanosine 5'-diphosphate bearing a 7-methyl substituent. Its functional parent is GDP. It is a conjugate acid of 7-methylguanosine 5'-diphosphate. It is also related to or classified as guanosine 5'-phosphate.
The molecule <smiles>[H][C@@](C)(CCCC(C)C(=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)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C</smiles> is an acyl-CoA(4-) that is the tetraanion of 3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oyl-CoA, arising from deprotonation of phosphate and diphosphate functions. It is also related to or classified as steroidal acyl-CoA(4-) .
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)CN(C)CC3CC3</smiles> is N-[(3R,9R,10S)-9-[[cyclopropylmethyl(methyl)amino]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-(dimethylamino)butanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@H](CCC(=C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C</smiles> is a 3beta-sterol having the structure of cholesterol with a methylene group at C-24. It has a role as a mouse metabolite. It is a 3beta-sterol and a 3beta-hydroxy-Delta(5)-steroid. It derives from a cholesterol.
The molecule <smiles>OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1c(O)cc(O)c2c1oc1ccc(O)cc1c2=O</smiles> is A C-glycosyl compound that is 9H-xanthen-9-one substituted by hydroxy groups at positions 1, 3, and 7 and a 1,5-anhydro-D-glucitol moiety at position 1. It has the role of plant metabolite. It is also related to or classified as C-glycosyl compound, polyphenol, xanthones.
The molecule <smiles>CC1=CC=C2C=CC(O)C(O)C2=C1</smiles> is A member of the class of naphthalenediols that is 1,2-dihydronaphthalene substituted by hydroxy, hydroxy and methyl groups at position 1, 2 and 7, respectively. It has the role of bacterial xenobiotic metabolite.  It is also related to or classified as diol . It is also related to or classified as naphthalenediols, methylnaphthalenes, dihydronaphthalenes.
The molecule <smiles>C1CC(=O)N(C1=O)OC(=O)C2=CC(=C3C(=C2Cl)C4(C5=CC(=C(C=C5OC6=CC(=C(C=C64)Cl)O)O)Cl)OC3=O)Cl</smiles> is a fluorescein compound having chlorine substituents in the 2'-, 4-, 7- and 7'-positions and a succinimidyloxycarbonyl substituent at the 6-position. It has a role as a fluorochrome. It derives from a fluorescein.
The molecule <smiles>C[n+]1cn([C@@H]2O[C@H](COP(O)(=O)OP(O)([O-])=O)[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c12</smiles> is A guanosine 5'-phosphate that consists of guanosine 5'-diphosphate bearing a 7-methyl substituent and having a negatively charged diphosphate group. Its functional parent is GDP. It is a conjugate acid of 7-methylguanosine 5'-diphosphate(2-). It is also related to or classified as ammonium betaine, guanosine 5'-phosphate.
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)CN(C)S(=O)(=O)C3=CC=CC=C3</smiles> is N-[(3S,9R,10S)-9-[[benzenesulfonyl(methyl)amino]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-(dimethylamino)butanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@@H](C(=O)[O-])[NH2+]CCC[C@@H](C(=O)[O-])[NH3+]</smiles> is dizwitterionic form of N(5)-(L-1-carboxyethyl)-L-ornithine having anionic carboxy groups and cationic amino groups; major species at pH 7.3. It is a tautomer of a N(5)-(L-1-carboxyethyl)-L-ornithine.
The molecule <smiles>Nc1nc2n([C@H]3C[C@H](O)[C@@H](COP(O)(=O)OP(O)(O)=O)O3)c(=O)[nH]c2c(=O)[nH]1</smiles> is A purine 2'-deoxyribonucleoside 5'-diphosphate having 8-oxoguanine as the nucleobase. It is a conjugate acid of 8-oxo-dGDP(3-). It is also related to or classified as purine 2'-deoxyribonucleoside 5'-diphosphate.
The molecule <smiles>CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(=O)CCC([O-])=O</smiles> is pentaanion of 3-oxoadipyl-CoA arising from deprotonation of phosphate, diphosphate and carboxylic acid functions. It is also related to or classified as acyl-CoA oxoanion.
The molecule <smiles>C1[C@H](NCS1)C(=O)O</smiles> is an optically active version of thioproline having L-configuration. It has a role as a metabolite. It is a thiazolidinemonocarboxylic acid and a thioproline.
The molecule <smiles>Nc1nc(=O)c2c(CCc3ccc(cc3)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O)c[nH]c2[nH]1</smiles> is A dicarboxylic acid dianion obtained by deprotonation of both carboxy groups of pemetrexed. It is also related to or classified as dicarboxylic acid dianion . It is also related to or classified as N-acyl-L-alpha-amino acid anion .
The molecule <smiles>CC(=O)N1CC2(C1)[C@@H]([C@@H](N2CCC(F)(F)F)CO)C3=CC=C(C=C3)C4=CC=CC(=C4)C#N</smiles> is 3-[4-[(2R,3R)-6-acetyl-2-(hydroxymethyl)-1-(3,3,3-trifluoropropyl)-1,6-diazaspiro[3.3]heptan-3-yl]phenyl]benzonitrile. It is also related to or classified as nitrile . It is also related to or classified as biphenyls.
The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\COP(=O)(O)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)C(=O)O)O)O)O)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C</smiles> is a galactosiduronic acid resulting from the formal condensation of the anomeric hydroxy group of beta-D-galactopyranuronic acid with the phosphate group of ditrans,polycis-dodecaprenyl phosphate. It derives from a ditrans,polycis-dodecaprenyl phosphate. It is a conjugate acid of a ditrans,polycis-dodecaprenyl phosphate-GalA(2-).
The molecule <smiles>O.O.O.O.O.O.O.[Na+].[Na+].Nc1nc(=O)c2c(CCc3ccc(cc3)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O)c[nH]c2[nH]1</smiles> is an organic sodium salt that is the heptahydrate form of pemetrexed disodium. Inhibits thymidylate synthase (TS), 421 dihydrofolate reductase (DHFR), and glycinamide ribonucleotide formyltransferase (GARFT). It has the role of antimetabolite. It has the role of antineoplastic agent. It has the role of EC 1.5.1.3 (dihydrofolate reductase) inhibitor. It has the role of EC 2.1.1.45 (thymidylate synthase) inhibitor. It has the role of EC 2.1.2.2 (phosphoribosylglycinamide formyltransferase) inhibitor. It is also related to or classified as hydrate, organic sodium salt.
The molecule <smiles>C1CCC(CC1)NC(=O)N2CC3(C2)[C@@H]([C@H](N3S(=O)(=O)CC4=CC=CC=C4)CO)C5=CC=CC=C5</smiles> is (2S,3R)-N-cyclohexyl-2-(hydroxymethyl)-3-phenyl-1-(phenylmethyl)sulfonyl-1,6-diazaspiro[3.3]heptane-6-carboxamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)C=C[C@]34C)C)C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]5[C@H]([C@H]([C@@H](O5)N6C=NC7=C(N=CN=C76)N)O)OP(=O)(O)O)O</smiles> is a steroidal acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-oxo-23,24-bisnorchola-1,4-dien-22-oic acid. It is a conjugate acid of a 3-oxo-23,24-bisnorchola-1,4-dien-22-oyl-CoA(4-).
The molecule <smiles>[Na+].[Na+].Nc1nc(=O)c2c(CCc3ccc(cc3)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O)c[nH]c2[nH]1</smiles> is an organic sodium salt that is the disodium salt of N-{4-[2-(2-amino-4-oxo-4,7-dihydro-1H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl}-L-glutamic acid. Inhibits thymidylate synthase (TS), 421 dihydrofolate reductase (DHFR), and glycinamide ribonucleotide formyltransferase (GARFT). It has the role of antimetabolite. It has the role of antineoplastic agent. It has the role of EC 1.5.1.3 (dihydrofolate reductase) inhibitor. It has the role of EC 2.1.1.45 (thymidylate synthase) inhibitor. It has the role of EC 2.1.2.2 (phosphoribosylglycinamide formyltransferase) inhibitor. It is also related to or classified as organic sodium salt.
The molecule <smiles>CCC(=O)N1[C@H]([C@H](C12CN(C2)C(=O)NC3CCCC3)C4=CC=CC=C4)CO</smiles> is (2R,3R)-N-cyclopentyl-2-(hydroxymethyl)-1-(1-oxopropyl)-3-phenyl-1,6-diazaspiro[3.3]heptane-6-carboxamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CCCCCC1C(O1)C/C=C\\C/C=C\\C/C=C\\CCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)([O-])[O-])O</smiles> is a polyunsaturated fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of 14,15-epoxy-(5Z,8Z,11Z)-icosatrienoyl-CoA; major species at pH 7.3. It is a long-chain fatty acyl-CoA(4-) and a polyunsaturated fatty acyl-CoA(4-). It is a conjugate base of a 14,15-epoxy-(5Z,8Z,11Z)-icosatrienoyl-CoA.
The molecule <smiles>C[C@@H]1O[C@@H](O[C@H]2CC[C@]3(C=O)[C@H]4CC[C@]5(C)[C@H](CC[C@]5(O)[C@@H]4CC[C@@]3(C2)OC(C)=O)c2ccc(=O)oc2)[C@H](O)[C@H](O)[C@H]1O</smiles> is Lanceotoxin B. Its functional parent is bufanolide. It is also related to or classified as steroid lactone.
The molecule <smiles>COC1=CC(=CC(=C1)O)O</smiles> is a member of the class of resorcinols that is phloroglucinol in which one of the phenolic hydrogens has been replaced by a methyl group. It has a role as a Brassica napus metabolite. It is a member of resorcinols and a monomethoxybenzene. It derives from a phloroglucinol.