mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@H](C)CO)C)CN(C)C(=O)NC(C)C</smiles> is N-[(3S,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[oxo-(propan-2-ylamino)methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide. 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=C1O)C(=O)CC(C(=O)O)N)N</smiles> is a hydroxykynurenine that is kynurenine bearing a hydroxy group at the position 5. It has a role as a human metabolite.
The molecule <smiles>[O-]C(=O)CC[C@H](NC(=O)CCC([O-])=O)C([O-])=O</smiles> is trianion of N(2)-succinyl-L-glutamic acid arising from global deprotonation of the carboxy groups. It is also related to or classified as tricarboxylic acid trianion.
The molecule <smiles>C1[C@@H]([C@H](O[C@H]1N2C(C(C(=NC2=O)N)N)C3C=C4N3C(=O)N4[C@H]5C[C@@H]([C@H](O5)COP(=O)(O)O)O)COP(=O)(O)O)O</smiles> is an N-glycosyl compound that is a metabolite produced by the bacterium Mycoplasma genitalium. It has a role as a Mycoplasma genitalium metabolite. It is a N-glycosyl compound, an aminopyrimidine, an azabicycloalkane and a pyrimidone.
The molecule <smiles>C[C@H](N(C)C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC1CCCCC1)NC(C)=O)C(=O)NC1CCc2cccc3CC(N(C1=O)c23)C(=O)NC(CO)CO</smiles> is A synthetic tetrapeptide comprising Ac-Cha, Arg, MeAla and Haic-NHCH(CH2OH)2 residues coupled in sequence. It is also related to or classified as tetrapeptide .
The molecule <smiles>C[C@H]1O[C@@H](OC(C)(C)[C@@H]2CC[C@]3(C2)[C@@H](C)CCC=C3C)[C@H](O)[C@@H](O)[C@H]1O</smiles> is Hinesol beta-D-fucopyranoside, (rel)-. It has the role of metabolite. It is also related to or classified as terpene glycoside.
The molecule <smiles>C1=CC=C(C=C1)CCNC(=O)COP(=O)([C@@H](CC2=CC=CC=C2)NC(=O)CCCC(=O)O)O</smiles> is an optically active monocarboxylic acid also having amide and phosphonate functional groups. It has a role as an epitope. It is a monocarboxylic acid, an organic phosphonate and a dicarboxylic acid monoamide. It derives from a glutaric acid.
The molecule <smiles>CSCC[C@@H](C(=O)O)NC(=O)CN</smiles> is a dipeptide formed from glycine and L-methionine residues. It has a role as a metabolite. It is a tautomer of a Gly-Met zwitterion.
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)CC3=CC=CC=C3</smiles> is (3S,9R,10S)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(phenylmethyl)amino]methyl]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@H]1[C@@H]2CC[C@]3([C@H]([C@]2(CC[C@H]1O)C)[C@@H](C[C@@H]\\4[C@@]3(C[C@@H](/C4=C(/CCC=C(C)C)\\C(=O)O)OC(=O)C)C)O)C</smiles> is a steroid antibiotic that is isolated from the fermentation broth of Fusidium coccineum. It has a role as a protein synthesis inhibitor, an EC 2.7.1.33 (pantothenate kinase) inhibitor and an Escherichia coli metabolite. It is a 3alpha-hydroxy steroid, an 11alpha-hydroxy steroid, a sterol ester, a steroid acid, an alpha,beta-unsaturated monocarboxylic acid and a steroid antibiotic. It is a conjugate acid of a fusidate. It derives from a hydride of a 5alpha-cholestane.
The molecule <smiles>CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN2N1C(=O)[C@H](CCC2=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC1CCCCC1)NC(C)=O)C(N)=O</smiles> is A synthetic six-membered oligopeptide comprising Ac-Cha, Arg, Ala, Odapdc, Ser and Leu-NH2 residues coupled in sequence. It is also related to or classified as oligopeptide .
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)OC)[C@H](C)CO)C)CNC</smiles> is N-[(3R,9S,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]-4-methoxybenzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(=O)\C=C/C(O)=O</smiles> is A 4-oxo monocarboxylic acid that is (Z)-pent-2-enoic acid in which the 4-position has been oxidised to the corresponding ketone. Its functional parent is pent-2-enoic acid. It is also related to or classified as 4-oxo monocarboxylic acid.
The molecule <smiles>COc1ccc(C[C@H]2COC(=O)[C@]2(O)Cc2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)cc1OC</smiles> is Tracheloside. It has the role of metabolite. It is also related to or classified as glycoside . It is also related to or classified as lignan .
The molecule <smiles>C(CCl)Cl</smiles> is a member of the class of chloroethanes substituted by two chloro groups at positions 1 and 2. It has a role as a non-polar solvent and a mutagen.
The molecule <smiles>CCCCC/C=C\\C/C=C\\C=C\\C=C\\[C@H]([C@H](CCCC(=O)O)O)O</smiles> is a dihydroxyicosatetraenoic acid (7E,9E,11Z,14Z)-icosatetraenoic acid in which the two hydroxy substituents are located at positions 5S and 6R. It is a conjugate acid of a (5S,6R)-dihydroxy-(7E,9E,11Z,14Z)-icosatetraenoate.
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@H](C)CO)C)CN(C)CC3=CC=C(C=C3)OC</smiles> is 1-[(3S,9R,10S)-12-[(2R)-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]-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>CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N2[C@H]3CCCC[C@@H]3C[C@H]2C(=O)O</smiles> is a dicarboxylic acid monoester, a dipeptide, an ethyl ester, a secondary amino compound, a tertiary carboxamide and an organic heterobicyclic compound. It has a role as a prodrug, an antihypertensive agent and an EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor.
The molecule <smiles>CSCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC1CCCCC1)NC(C)=O)C(=O)N[C@@H](CSCNC(C)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(N)=O</smiles> is A seven-membered oligopeptide comprising Ac-Cha, Arg, Ala, Met, Cys(Acm), Ser and Leu-NH2 residues coupled in sequence. It is also related to or classified as oligopeptide .
The molecule <smiles>OC(=O)CCCC(\C=C\c1ccccc1)c1c(O)c(C(CCCC(O)=O)\C=C\c2ccccc2)c2OC(CC(=O)c2c1O)c1ccccc1</smiles> is A dihydroxyflavanone that is flavanone substituted by hydroxy groups at positions 5 and 7 and 6-carboxy-1-phenylhex-1-en-3-yl groups at positions 6 and 8 respectively. It has been isolated as a racemate from the bark of Cryptocarya chartacea and exhibits inhibitory activity against dengue virus NS5 polymerase. It has the role of antiviral agent. It has the role of plant metabolite. It is also related to or classified as dicarboxylic acid, dihydroxyflavanone.
The molecule <smiles>C1=CC(=CC=C1C[C@@H](C(=O)NCCCCN)NC(=O)[C@@H]2[C@H](O2)C(=O)O)O</smiles> is a carboxamide obtained by the formal condensation of the carboxylic group of oxirane-2,3-dicarboxylic acid with the amino group of N-(4-aminobutyl)-L-tyrosinamide (the 2S,3S stereoisomer). An antibiotic isolated from the fermentation broth of Penicillium citrinum, it acts as a potent inhibitor of cysteine protease. It has a role as an antimicrobial agent, a cysteine protease inhibitor and a Penicillium metabolite. It is an epoxide, a monocarboxylic acid, a primary amino compound, a member of phenols and a dicarboxylic acid monoamide.
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=CC=C3)[C@@H](C)CO)C)CN(C)C</smiles> is N-[(3S,9S,10S)-9-[(dimethylamino)methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC1=C(NC(=C1C(=O)NCCCN)C)/C=C\\2/C3=C(C=CC(=C3)F)NC2=O</smiles> is an analogue of sunitinib in which the 2-(diethylamino)ethyl amide group is replaced by 3-aminopropyl. It is a member of pyrroles, a monocarboxylic acid amide, an organofluorine compound and a member of oxindoles. It derives from a sunitinib.
The molecule <smiles>[O-]C([C@@H]([C@@H](CC)C)[NH3+])=O</smiles> is an alpha-amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of D-isoleucine; major species at pH 7.3. It is also related to or classified as alpha-amino-acid zwitterion .
The molecule <smiles>C1=CC(=CC=C1S(=O)(=O)O)S(=O)(=O)O</smiles> is a member of the class of benzenesulfonic acids consisting of benzene carrying two sulfo groups at position 1 and 4 respectively.
The molecule <smiles>CCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A glycoside that is the n-propyl glycoside of beta-D-mannopyranosyl-(1->2)-2-thio-beta-D-mannopyranosyl-(1->2)-beta-D-mannopyranose. It is also related to or classified as glycoside . It is also related to or classified as S-glycosyl compound.
The molecule <smiles>OC(=O)CCC\C=C\C(c1ccccc1)c1c(O)c(C(CCCC(O)=O)\C=C\c2ccccc2)c(O)c2C(=O)CC(Oc12)c1ccccc1</smiles> is A dihydroxyflavanone that is flavanone substituted by hydroxy groups at positions 5 and 7, a 6-carboxy-1-phenylhex-2-en-1-yl group at position 8 and 6-carboxy-1-phenylhex-2-en-3-yl groups at position 6. It has been isolated as a racemate from the bark of Cryptocarya chartacea and exhibits inhibitory activity against dengue virus NS5 polymerase. It has the role of antiviral agent. It has the role of plant metabolite. It is also related to or classified as dicarboxylic acid, dihydroxyflavanone.
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)CNC</smiles> is 1-[(3S,9S,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]-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>C[C@@]12CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H]([C@]5(C)CO)O)C)C)[C@@H]1CC(CC2)(C)C)C</smiles> is a pentacyclic triterpenoid that is oleanane which is substituted by hydroxy groups at the 3beta and 24 positions, and which has a double bond between positions 12 and 13. It derives from a beta-amyrin. It derives from a hydride of an oleanane.
The molecule <smiles>CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCOP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)O)O</smiles> is an organophosphate oxoanion obtained by deprotonation of the triphosphate OH groups of adenosine thiamine triphosphate. It is a conjugate base of an adenosine thiamine triphosphate.
The molecule <smiles>CC[C@H](C)C(=O)O[C@H]1C[C@@H](C=C2[C@H]1[C@H]([C@H](C=C2)C)CC[C@H](C[C@H](CC(=O)O)O)O)O</smiles> is a carboxylic ester resulting from the formal condensation of (S)-2-methylbutyric acid with the hydroxy group adjacent to the ring junction of (3R,5R)-7-[(1S,2S,6S,8S,8aR)-6,8-dihydroxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid. Derived from microbial transformation of mevastatin, pravastatin is a reversible inhibitor of 3-hydroxy-3-methylglutaryl-coenzyme A (HMG-CoA). The sodium salt is used for lowering cholesterol and preventing cardiovascular disease. It is one of the lower potency statins, but has the advantage of fewer side effects compared with lovastatin and simvastatin. It has a role as a metabolite, an anticholesteremic drug, a xenobiotic and an environmental contaminant. It is a 3-hydroxy carboxylic acid, a hydroxy monocarboxylic acid, a carboxylic ester, a secondary alcohol, a carbobicyclic compound and a statin (semi-synthetic). It derives from a (3R,5R)-7-[(1S,2S,6S,8S,8aR)-6,8-dihydroxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid and a (S)-2-methylbutyric acid. It is a conjugate acid of a pravastatin(1-).
The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=CC(=C(C=C34)OC)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O</smiles> is a steroid glucosiduronic acid that is 2-methoxyestrone having a single beta-D-glucuronic acid residue attached at position 3. It has a role as a mouse metabolite. It is a 17-oxo steroid, a beta-D-glucosiduronic acid, an aromatic ether and a steroid glucosiduronic acid. It derives from a 2-methoxyestrone. It is a conjugate acid of a 2-methoxyestrone 3-O-(beta-D-glucuronide)(1-).
The molecule <smiles>C(CCC)C/C=C\C[C@H]([C@@H](C/C=C\C/C=C\CCCC([O-])=O)O)O</smiles> is A (5Z,8Z,14Z)-11,12-dihydroxyicosatrienoate obtained by deprotonation of the carboxy group of (5Z,8Z,11R,12R,14Z)-11,12-dihydroxyicosatrienoic acid; major species at pH 7.3. It is also related to or classified as (5Z,8Z,14Z)-11,12-dihydroxyicosatrienoate .
The molecule <smiles>O[C@@H]1[C@@H](COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O)O[C@H]([C@@H]1O)n1cnc2c1[nH]c(=O)[nH]c2=O</smiles> is trianion of xanthosine 5'-triphosphate arising from deprotonation of three of the four free triphosphate OH groups. It is a conjugate acid of XTP(4-). It is also related to or classified as xanthosine 5'-phosphate, ribonucleoside triphosphate oxoanion.
The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@@H]1O</smiles> is A linear amino trisaccharide consisting of beta-D-glucose at the reducing end having an N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl group attached at the 4-position. It has the role of epitope. It is also related to or classified as glucosamine oligosaccharide, amino trisaccharide.
The molecule <smiles>C1[C@H](C([C@@H](CC1(C(=O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)O)O</smiles> is an alkyl caffeate ester obtained by the formal condensation of the carboxy group of trans-caffeic acid with the 1-hydroxy group of (-)-quinic acid. It has a role as a Camellia sinensis metabolite, a NF-kappaB inhibitor, an antineoplastic agent and an antioxidant. It is a quinic acid and an alkyl caffeate ester. It derives from a trans-caffeic acid. It derives from a hydride of a (-)-quinic acid.
The molecule <smiles>C(CCC)C[C@H]([C@@H](C/C=C\C/C=C\C/C=C\CCCC([O-])=O)O)O</smiles> is A (5Z,8Z,11Z)-14,15-dihydroxyicosatrienoate obtained by deprotonation of the carboxy group of (5Z,8Z,11Z,14R,15R)-14,15-dihydroxyicosatrienoic acid; major species at pH 7.3. It is also related to or classified as (5Z,8Z,11Z)-14,15-dihydroxyicosatrienoate .
The molecule <smiles>C=1(C=CC(=CC1)N)S(NC=2C=C(ON2)C)(=O)=O</smiles> is an isoxazole (1,2-oxazole) compound having a methyl substituent at the 5-position and a 4-aminobenzenesulfonamido group at the 3-position. It has the role of antimicrobial agent. It has the role of antibacterial agent. It has the role of antiinfective agent. It has the role of xenobiotic. It has the role of P450 inhibitor. It has the role of EC 2.5.1.15 (dihydropteroate synthase) inhibitor. It has the role of epitope. It has the role of EC 1.1.1.153 [sepiapterin reductase (L-erythro-7,8-dihydrobiopterin forming)] inhibitor. It has the role of environmental contaminant. It has the role of drug allergen. Its functional parent is sulfanilamide.  It is also related to or classified as isoxazoles .  It is also related to or classified as sulfonamide . It is also related to or classified as substituted aniline, sulfonamide antibiotic.
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)NC3CCCCC3</smiles> is 3-cyclohexyl-1-[[(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]-1-methylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>O=C1[C@@H]([C@@H](CC1)CC(O)=O)CCCCC</smiles> is (+)-7-epi--9,10-dihydrojasmonic acid. Its functional parent is jasmonic acid. It is also related to or classified as Jasmonate derivatives, oxo monocarboxylic acid.
The molecule <smiles>CC1=C[C@@H]2[C@](CC[C@H]3[C@]2(CC[C@@H](C3(C)C)OC(=O)C)CO)([C@]4([C@@]1(C(=C(C4=O)C)O)C)C(=O)OC)C</smiles> is a 17-oxo steroid that is andrastin C in which a hydrogen of the methyl group at position 19 has been replaced by a hydroxy group. A farnesyltransferase inhibitor produced by Penicillium roqueforti, a filamentous fungus involved in the ripening of several kinds of blue cheeses. It has a role as an EC 2.5.1.58 (protein farnesyltransferase) inhibitor and a Penicillium metabolite. It is a 5beta steroid, an acetate ester, a 17-oxo steroid, a 15-hydroxy steroid, an enol, a 19-hydroxy steroid, a methyl ester, a meroterpenoid and a primary alcohol. It derives from an andrastin C. It is a conjugate acid of an andrastin B(1-).
The molecule <smiles>C(CCC)C/C=C\C/C=C\C[C@@H]([C@H](C/C=C\CCCC([O-])=O)O)O</smiles> is A (5Z,11Z,14Z)-8,9-dihydroxyicosatrienoate obtained by deprotonation of the carboxy group of (5Z,8S,9S,11Z,14Z)-8,9-dihydroxyicosatrienoic acid; major species at pH 7.3. It is also related to or classified as (5Z,11Z,14Z)-8,9-dihydroxyicosatrienoate .
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)NC3CCCCC3</smiles> is 3-cyclohexyl-1-[[(3S,9S,10R)-16-(dimethylamino)-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-9-yl]methyl]-1-methylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>O=C1O[C@H](CCCCCCCCCC(=O)CCC[C@H](O)C)C=2C1=C(OC)C=C(O)C2O</smiles> is (+)-6-Hydroxysporotricale, open form. It is also related to or classified as long-chain fatty alcohol .
The molecule <smiles>[H][C@]12C[C@@H](C)C[C@@H](C)[C@]1([H])[C@@H](\C(O)=C1\C(=O)N[C@@H](C[C@](C)(O)C(O)=O)C1=O)[C@]([H])(C=C2)C(\C)=C\C</smiles> is A member of the class of pyrrolidin-2-ones isolated from the fungal fermentation broth of  Chaetomium globosum and shown to exhibit inhibitory activity against chemokine receptor CCR-5. It has the role of chemokine receptor 5 antagonist. It has the role of Chaetomium metabolite. It is a conjugate acid of sch 210972(2-).   It is also related to or classified as enol . It is also related to or classified as pyrrolidin-2-ones . It is also related to or classified as octahydronaphthalenes, monocarboxylic acid, carbobicyclic compound.
The molecule <smiles>CCCCC[C@@H](/C=C/C1=CCC(=O)[C@@H]1C/C=C\\CCCC(=O)[O-])O</smiles> is a prostaglandin carboxylic acid anion that is the conjugate base of prostaglandin C2, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a prostaglandin C2.
The molecule <smiles>CC1=CSC2=C1N=C(SC2=O)NC(=O)C3=CC=C(C=C3)F</smiles> is 4-fluoro-N-(7-methyl-4-oxo-2-thieno[3,2-d][1,3]thiazinyl)benzamide. It is also related to or classified as organohalogen compound . It is also related to or classified as carbonyl compound.
The molecule <smiles>O(C=1C=CC=CC1Br)C=2C(=CC(=CC2)Br)Br</smiles> is A polybromodiphenyl ether that is diphenyl ether in which the hydrogens at the 2, 2', and 4 positions have been replaced by bromines. It is also related to or classified as polybromodiphenyl ether.
The molecule <smiles>CCCCOC(=O)C(C)NC1=NNC(=S)NC1=O</smiles> is 2-[(5-oxo-3-sulfanylidene-2H-1,2,4-triazin-6-yl)amino]propanoic acid butyl ester. It is also related to or classified as alpha-amino acid ester .
The molecule <smiles>CC(CCC=C(C)C)c1ccc(C)cc1</smiles> is A sesquiterpene that is 2-methyl-2-heptene in which one of the hydrogens at position 6 is substituted by a p-tolyl group. It is also related to or classified as sesquiterpene .
The molecule <smiles>C/C(=C\\C=C\\O)/C=C/C=O</smiles> is a hydroxyaldehyde in which the hydroxy group is at C-7 of (2E,4E,6E)-4-methylhepta-2,4,6-trienal. It is a hydroxyaldehyde and an enal. It derives from a hydride of a 4-methylheptane.
The molecule <smiles>C=1C=C(C2N(CCC2)C)C=NC1</smiles> is an N-alkylpyrrolidine that consists of N-methylpyrrolidine bearing a pyridin-3-yl substituent at position 2. It is also related to or classified as pyridine alkaloid, pyrrolidine alkaloid, N-alkylpyrrolidine.
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> is 1-(3,5-dimethyl-4-isoxazolyl)-3-[(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]urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[H][Bi+]([H])[H]</smiles> is trihydridobismuth(.1+). It is also related to or classified as inorganic radical cation, bismuth hydride.
The molecule <smiles>O=C(CCCCCCCC(O)=O)CCC</smiles> is 9-keto lauric acid. It is also related to or classified as medium-chain fatty acid .
The molecule <smiles>C1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2CO[C@H]([C@@H]([C@H]2O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)[O-])O)O)O)O[C@@H]4CO[C@H]([C@@H]([C@H]4O)O)O)O)O)O</smiles> is a polyanionic polymer obtained by deprotonation of the carboxy groups of glucuronoxylan D-glucuronate. Major microspecies at pH 7.3 It is a polyanionic polymer and a carbohydrate acid anion. It is a conjugate base of a glucuronoxylan D-glucuronate.
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@@H](C)CO)C)CN(C)C(=O)CC3=CC=CC=C3</smiles> is N-[[(3S,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-16-(methanesulfonamido)-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>[H][C@@]12N(C(=O)\C(C1=O)=C(\C)O)C(C)(C)[C@]1([H])Cc3cccc4[nH]cc(c34)[C@]21[H]</smiles> is alpha-cyclopiazonic acid. It is a conjugate acid of alpha-cyclopiazonate. It is also related to or classified as alpha-cyclopiazonic acids.
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)/C=C/C4=CC(=C(C(=C4)OC)O)O)O</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 5-hydroxyferulic acid. It derives from a 5-hydroxyferulic acid.
The molecule <smiles>OC(=O)CCCCCCCCC\C=C\CCCCCCCCCC</smiles> is 11-docosenoic acid. It is also related to or classified as very long-chain fatty acid .
The molecule <smiles>C[C@]1([C@H](CC[C@@]2([C@@H]1[C@@H]([C@]34[C@H]2CC[C@H](C3)C(=C)C4)C(=O)O)C(=O)O)O)C(=O)O</smiles> is a C20-gibberellin that is gibberellin A12 in which the 4a-methyl group is oxidised to the corresponding carboxylic acid and a hydroxy substituent is present at the 2beta-position. It is a C20-gibberellin and a tricarboxylic acid. It derives from a gibberellin A12.
The molecule <smiles>CCC1(CC)C(=O)NC(=O)NC1=O</smiles> is A member of the class of barbiturates, the structure of which is that of barbituric acid substituted at C-5 by two ethyl groups. Formerly used as a hypnotic (sleeping aid). It has the role of drug allergen. It is also related to or classified as barbiturates .
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@H](C)CO)C)CN(C)CC3CC3</smiles> is 1-[(3S,9S,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]-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>O1CCC(=CC=2N3CCC[C@H]([NH3+])C(=O)OCCC(=CC=4N5CCC[C@H]([NH3+])C(=O)OCCC(=CC=6N(CCC[C@H]([NH3+])C1=O)O[Fe-3](O5)(O3)([O+]6)([O+]4)[O+]2)C)C)C</smiles> is major microspecies at pH 7.3. It is also related to or classified as ammonium ion derivative, azamacrocycle.