mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CCCCCCCCCCCCCC(=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 A long-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of myristic acid. It has the role of mouse metabolite. It has the role of Escherichia coli metabolite. Its functional parent is coenzyme A. Its functional parent is tetradecanoic acid. It is a conjugate acid of myristoyl-CoA(4-). It is also related to or classified as saturated fatty acyl-CoA . It is also related to or classified as long-chain fatty acyl-CoA . It is also related to or classified as 11,12-saturated fatty acyl-CoA .
The molecule <smiles>C(=O)C(=O)O</smiles> is a 2-oxo monocarboxylic acid that is acetic acid bearing an oxo group at the alpha carbon atom. It has a role as a human metabolite, an Escherichia coli metabolite, a Saccharomyces cerevisiae metabolite and a mouse metabolite. It is a 2-oxo monocarboxylic acid and an aldehydic acid. It is a conjugate acid of a glyoxylate.
The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)OC3=CC=CC4=CC=CC=C43)[C@H](C)CO</smiles> is N-[[(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]-N-methylcarbamic acid 1-naphthalenyl ester. 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)C(=O)NC3=CC(=CC=C3)OC)[C@H](C)CO</smiles> is 1-[[(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]-3-(3-methoxyphenyl)-1-methylurea. 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(=O)O)O)O</smiles> is a dihydroxy monocarboxylic acid that is isovaleric acid which is substituted by hydroxy groups at positions 2 and 3. It derives from a butyric acid and an isovaleric acid. It is a conjugate acid of a 2,3-dihydroxy-3-methylbutanoate.
The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)CC3=CC=CC=C3C)N=N2)[C@H](C)CO</smiles> is (8R,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl-[(2-methylphenyl)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>CCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](/C=C/CCCCCCCCCC(C)C)O</smiles> is an N-acyl-15-methylhexadecasphing-4-enine in which the acyl group has 25 carbons and 0 double bonds. It has a role as a Caenorhabditis elegans metabolite. It is a N-acyl-15-methylhexadecasphing-4-enine and a Cer(d42:1). It derives from a 15-methylhexadecasphing-4-enine.
The molecule <smiles>[H]C(=C([H])c1cc([o+]c2cc(ccc12)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>CC(=CCC/C(=C\\C=O)/C)C</smiles> is an enal that is 3,7-dimethyloctanal with unsaturation at positions C-2 and C-6. It has been isolated form the essential oils of plant species like lemon. It has a role as an apoptosis inducer and a plant metabolite. It is an enal and a monoterpenoid.
The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)S(=O)(=O)C3=CC=C(C=C3)Cl)N=N2)[C@H](C)CO</smiles> is 4-chloro-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-methylbenzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@@H]([C@H]1CC[C@@]2([C@@]1(CC[C@H]3C2=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)C)O)[C@@H](CCC(C)C)O</smiles> is a 3beta-hydroxy steroid that is ecdysone in which the hydroxy group at position 25 is replaced by a hydrogen. It is a 3beta-hydroxy steroid, a 2beta-hydroxy steroid, a 14alpha-hydroxy steroid, a 22-hydroxy steroid, a 6-oxo steroid and an enone. It derives from an ecdysone. It derives from a hydride of a 5beta-cholestane.
The molecule <smiles>C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N</smiles> is the L-enantiomer of tryptophan. It has a role as an antidepressant, a nutraceutical, a micronutrient, a plant metabolite, a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It is an erythrose 4-phosphate/phosphoenolpyruvate family amino acid, a proteinogenic amino acid, a tryptophan and a L-alpha-amino acid. It is a conjugate base of a L-tryptophanium. It is a conjugate acid of a L-tryptophanate. It is an enantiomer of a D-tryptophan. It is a tautomer of a L-tryptophan zwitterion.
The molecule <smiles>C([C@@H](C(=O)C(=O)[O-])O)O</smiles> is a hydroxy monocarboxylic acid anion that is the conjugate base of (S)-3,4-dihydroxy-2-oxobutanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a hydroxy monocarboxylic acid anion and a 2-oxo monocarboxylic acid anion. It is a conjugate base of a (S)-3,4-dihydroxy-2-oxobutanoic acid. It is an enantiomer of a (R)-3,4-dihydroxy-2-oxobutanoate.
The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)OC3=CC4=CC=CC=C4C=C3)[C@@H](C)CO</smiles> is N-[[(8S,9R)-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-methylcarbamic acid 2-naphthalenyl ester. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>COC1=CC(=CC(=C1O)OC)/C=C/CO</smiles> is a primary alcohol, being cinnamyl alcohol hydroxylated at C-4 and methoxylated at C-3 and -5. It has a role as a plant metabolite. It is a primary alcohol, a member of phenols and a dimethoxybenzene. It derives from a cinnamyl alcohol.
The molecule <smiles>[H]C(=C([H])c1cc([o+]c2cc(ccc12)N(CC)CCCS([O-])(=O)=O)C(C)(C)C)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 2-tert-butyl-4-{-3-[3-(3-carboxypropyl)-3-methyl-5-sulfo-1-(3-sulfopropyl)-1,3-dihydro-2H-indol-2-ylidene]prop-1-en-1-yl}-7-[ethyl(3-sulfopropyl)amino]chromenium. It is also related to or classified as organosulfonate oxoanion .
The molecule <smiles>N[C@@H](CCN[C@@H](CCN1CC[C@H]1C(O)=O)C(O)=O)C(O)=O</smiles> is the (S,S,S)-stereoisomer of  nicotianamine. It has the role of EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor. It has the role of chelator. It has the role of plant metabolite. Its functional parent is (S)-azetidine-2-carboxylic acid. It is a conjugate acid of (S,S,S)-nicotianamine monoanion. It is also related to or classified as nicotianamine .
The molecule <smiles>CN1CC[C@]23C=C(C(=O)C=C2[C@H]1CC4=C3C(=C(C=C4)OC)O)OC</smiles> is a morphinane alkaloid from the opium poppy, in which the 5,6,8,14-tetradehydromorphinan-7-one skeleton is substituted at position 4 by a hydroxyl group, positions 3 and 6 by methoxy groups and position N17 by a methyl group. An intermediate in the biosynthesis of narcotic analgesics such as morphine and codeine. It has a role as a metabolite and an anti-HBV agent. It is a conjugate base of a salutaridinium(1+). It derives from a hydride of a morphinan.
The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)S(=O)(=O)C3=CC=C(C=C3)F)N=N2)[C@@H](C)CO</smiles> is 4-fluoro-N-[[(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]-N-methylbenzenesulfonamide. 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]([C@H](C(O1)O)N)O)O)OP(=O)(O)O</smiles> is a galactosamine phosphate that is D-galactosamine substituted at position 1 by a monophosphate group. It has a role as an Escherichia coli metabolite. It derives from a D-galactosamine. It is a conjugate acid of a D-galactosamine 6-phosphate(1-).
The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)C3=CC=CC=C3)[C@H](C)CO</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-methylbenzamide. 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(=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)[C@H]4CC[C@@H]5[C@@]4(CC[C@H]6[C@H]5[C@@H](C[C@H]7[C@@]6(CCC(=O)C7)C)O)C</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-oxochenodeoxycholic acid. It derives from a chenodeoxycholic acid. It is a conjugate acid of a 3-oxochenodeoxycholoyl-CoA(4-).
The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)CC3=C4C(=CC=C3)OCCCO4)[C@@H](C)CO</smiles> is (8S,9R)-9-[[3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl(methyl)amino]methyl]-6-[(2S)-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>C1C2=CN=C(N2C3=C(C=C(C=C3)Cl)C(=N1)C4=CC=CC=C4F)CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O</smiles> is a beta-D-glucosiduronic acid that is beta-D-glucuronic acid in which the anomeric hydroxyl hydrogen has been replaced by a 8-chloro-6-(2-fluorophenyl)-1-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-4-yl group. It is the glucuronidated conjugate of the midazolam metabolite, 1-hydroxymidazolam. It has a role as a drug metabolite, a human urinary metabolite and a human blood serum metabolite. It is a beta-D-glucosiduronic acid, a monosaccharide derivative, an imidazobenzodiazepine, a member of monofluorobenzenes and an organochlorine compound. It derives from a 1-hydroxymidazolam.
The molecule <smiles>c1ccc2ccccc2c1</smiles> is an aromatic hydrocarbon comprising two fused benzene rings. It occurs in the essential oils of numerous plant species e.g. magnolia. It has the role of volatile oil component. It has the role of carcinogenic agent. It has the role of apoptosis inhibitor. It has the role of mouse metabolite. It has the role of plant metabolite. It has the role of environmental contaminant. It is also related to or classified as naphthalenes, ortho-fused bicyclic arene.
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-[[(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 ethyl ester. 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/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC1=C(C(=CC(=C1)C(=O)O)OC)[O-])/C)/C)/C)/C)/C)C</smiles> is a 3-methoxy-4-hydroxy-5-all-trans-polyprenylbenzoate in which the polyprenyl chain contains 6 prenyl units; major species at pH 7.3. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 3-hexaprenyl-4-hydroxy-5-methoxybenzoic acid.
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 (8S,9S)-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>C(=O)(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O</smiles> is a fluoroalkanoic acid that is nonanoic acid in which all of the hydrogens in the alkyl chain are replaced by fluorines. It has a role as a persistent organic pollutant, a xenobiotic and a surfactant. It derives from a nonanoic acid.
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(C(=O)NCCC(=O)NCCSC(=O)CC(=O)O)O</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with one of the carboxy groups of any alpha,omega-dicarboxylic acid. It derives from an alpha,omega-dicarboxylic acid. It is a conjugate acid of an omega-carboxyacyl-CoA(5-).
The molecule <smiles>[He+]</smiles> is an inorganic radical cation resulting from the loss of one electron from helium-3. It is also related to or classified as monoatomic helium, inorganic radical cation.
The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)C3=CC=CC=C3)[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-methylbenzamide. 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]([C@@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@@]4(C[C@@H]([C@H]([C@@H](O4)[C@@H]([C@@H](CO)O)O)NC(=O)CO)O)C(=O)O)O)NC(=O)C)O)CO)O)O)O</smiles> is a branched amino tetrasaccharide comprising alpha-N-glycoloylneuraminyl, beta-D-galactosyl and N-acetyl-beta-D-glucosamine residues linked sequentially (2->3) and (1->3), to the galactosyl residue of which is also linked (1->4) an alpha-L-fucosyl residue. It has a role as an epitope. It is a glucosamine oligosaccharide and an amino tetrasaccharide.
The molecule <smiles>O(C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](/C=C/C(=O)OCC)C[C@H]1C(NCC1)=O)=O)CC(C)C)=O)C(C)C)=O)CO)=O)C(C)(C)C</smiles> is A tripeptide that is L-seryl-L-valyl-L-leucine in which the amino group at the N-terminal is substituted by a tert-butoxycarbonyl group and the carboxy group at the C-terminal is substituted by a {(2S,3E)-5-ethoxy-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pent-3-en-2-yl}amino group. It is a 3C-like protease inhibitor of MERS-CoV and SARS-CoV. It has the role of EC 3.4.22.69 (SARS coronavirus main proteinase) inhibitor. It has the role of anticoronaviral agent. It is also related to or classified as secondary carboxamide . It is also related to or classified as tert-butyl ester . It is also related to or classified as ethyl ester . It is also related to or classified as tripeptide . It is also related to or classified as enoate ester . It is also related to or classified as pyrrolidin-2-ones .
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)CCC(F)(F)F)C</smiles> is N-[(4R,7R,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]ethanesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1=CC(=CC=C1COCC2=CC=C(C=C2)O)O</smiles> is an ether in which the oxygen atom is linked to two 4-hydroxybenzyl groups. It is isolated from the tubers of Gastrodia elata and acts as a platelet aggregation inhibitor. It has a role as a metabolite and a platelet aggregation inhibitor. It is an ether and a polyphenol.
The molecule <smiles>C[NH2+][C@@H](C)[C@H](O)c1ccccc1</smiles> is conjugate acid of (-)-ephedrine. It is a conjugate acid of (-)-ephedrine. It is also related to or classified as ammonium ion derivative.
The molecule <smiles>CN1C=NC2=C(C1=O)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O[C@@H]4[C@H](O[C@H]([C@@H]4O)N5C=CC(=NC5=O)N)COP(=O)(O)O[C@@H]6[C@H](O[C@H]([C@@H]6O)N7C=NC8=C7N=C(NC8=O)N)COP(=O)(O)O[C@@H]9[C@H](O[C@H]([C@@H]9O)N1C=NC2=C1N=CN=C2O)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=CC(=O)NC1=O)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=CC(=O)NC1=O)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=CC(=NC1=O)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=NC2=C1N=C(NC2=O)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=CC(=NC1=O)N)CO)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N1C=CC(=O)NC1=O)O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N1C=NC2=C1N=C(NC2=O)N)O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N1C=CC(=NC1=O)N)O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N1C=NC2=C1N=C(NC2=O)N)O)OP(=O)(O)O)O</smiles> is a tRNA oligonucleotide comprised of one inosine, one 1-methylated inosine, four cytidine, four guanosine and three uridine residues connected by 3'->5' phosphodiester linkages in the sequence C-G-C-U-U-I-G-C-m(1)I-U-G-C-G and with a phosphoric residue at the 3'-terminus. It can exist in a hairpin structure, with hydrogen bonding linking the three complementary base pairs at each terminus.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O)CO)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O</smiles> is a mucopolysaccharide composed of repeating beta-D-glucopyranuronosyl-(1->3)-beta-D-N-acetylgalactosaminyl units. It has a role as a mouse metabolite. It is a conjugate acid of a chondroitin D-glucuronate anion.
The molecule <smiles>[Na+].[Na+].[H]C(=C([H])c1cc([o+]c2cc(ccc12)N(CC)CCCS([O-])(=O)=O)C(C)(C)C)C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O</smiles> is an organic disodium salt having 2-(3-{2-tert-butyl-7-[ethyl(3-sulfonatopropyl)amino]chromenium-4-yl}prop-2-en-1-ylidene)-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indoline-5-sulfonate as the counterion. It has the role of fluorochrome. 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)CC3=CC=CC=C3)N=N2)[C@H](C)CO</smiles> is (8R,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl-(phenylmethyl)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>CCCCCCCC(=O)C</smiles> is a methyl ketone that is nonane in which the methylene hydrogens at position 2 are replaced by an oxo group. It has a role as a plant metabolite. It derives from a hydride of a nonane.
The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)S(=O)(=O)C3=CC=CC(=C3)C)N=N2)[C@@H](C)CO</smiles> is N-[[(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]-N,3-dimethylbenzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>B(OCC)(OCC)OCC</smiles> is a member of the class of borate esters obtained by the formal condensation of three equivalents of ethanol with boric acid. It derives from an ethanol.
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 (8R,9S)-9-[[cyclohexylmethyl(methyl)amino]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>C[C@@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)C=C(O)C1=O</smiles> is dTDP 1-ester with (6S)-5,6-dihydro-4-hydroxy-6-methyl-5-oxo-2H-pyran. It is also related to or classified as pyrimidine 2'-deoxyribonucleoside diphosphate.
The molecule <smiles>[H]C(=CC1=CC=C(O)C=C1)C(=O)NCCCCN(CCCNC(=O)C([H])=CC1=CC=C(O)C=C1)C(=O)C([H])=CC1=CC=C(O)C=C1</smiles> is A spermidine hydroxycinnamic acid conjugate in which each nitrogen of spermidine has entered into amide bond formation with a molecule of 4-coumaric acid. Its functional parent is 4-coumaric acid. 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 phenols . It is also related to or classified as enamide . It is also related to or classified as spermidine hydroxycinnamic acid conjugate.
The molecule <smiles>COC1=C(O)C=CC(CCC(=O)CC(=O)CCC2=CC=C(O)C=C2)=C1</smiles> is A beta-diketone that is tetrahydrocurcumin in which one the methoxy groups has been replaced by a hydrogen atom. It has the role of plant metabolite. It is also related to or classified as monomethoxybenzene, polyphenol, beta-diketone, diarylheptanoid.
The molecule <smiles>C[C@@H]1CC(=O)[C@]2([C@@H](O1)O[C@@H]3[C@H]([C@@H]([C@@H]([C@@H]([C@H]3O2)NC)O)[NH2+]C)O)O</smiles> is a secondary ammonium ion derived from spectinomycin by protonation of the secondary amino group located between the two alcoholic hydroxy groups. It is a conjugate base of a spectinomycin(2+). It is a conjugate acid of a spectinomycin.
The molecule <smiles>CC(=O)NCCC[NH3+]</smiles> is an organic cation obtained by protonation of the free amino group of any N-monoacetylalkane-alpha,omega-diamine; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a N-monoacetylalkane-alpha,omega-diamine.
The molecule <smiles>[H][C@@]1(O[C@]23C=CC=C2C#CC2=CC#C[C@@]3([H])OC3=C(Cl)C=C(C=C3O)[C@@H](N)CC(=O)OC[C@@H]2OC(=O)C2=CC(OC)=CC3=C2NC(=O)C(=C)O3)OC(C)(C)[C@H]([C@@H](O)[C@H]1O)N(C)C</smiles> is an enediyne antibiotic that has formula C43H42ClN3O13. It is a natural product found in Streptomyces globisporus and exhibits antimicrobial and antineoplastic properties. It has the role of antimicrobial agent. It has the role of antineoplastic agent. It has the role of apoptosis inducer. It has the role of bacterial metabolite.  It is also related to or classified as phenols .   It is also related to or classified as diester . It is also related to or classified as amino sugar, aromatic ether, benzoxazine, enediyne antibiotic, monochlorobenzenes.
The molecule <smiles>CCC(=O)NC[C@@H]1[C@H]([C@H](N1C(=O)C2CCC2)CO)C3=CC=CC=C3</smiles> is N-[[(2S,3R,4S)-1-[cyclobutyl(oxo)methyl]-4-(hydroxymethyl)-3-phenyl-2-azetidinyl]methyl]propanamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C(\CCCCCCCC(=O)OC(CCCCCCCCCCCC(=O)[O-])CCCCC)=C\CCCCCCCC</smiles> is A monocarboxylic acid anion that is the conjugate base of 13-[(9Z)-octadecenoyloxy]octadecanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>C1=CN=C(C=N1)CNC2=C(C(=NN2C3=C(C=C(C=C3Cl)C(F)(F)F)Cl)C#N)SCF</smiles> is a member of the class of pyrazoles that is 1H-pyrazole which is substituted by a 2,6-dichloro-4-(trifluoromethyl)phenyl, nitrile, (fluoromethyl)sulfanediyl and [(pyrazin-2-yl)methyl]nitrilo groups at positions 1,3,4 and 5, respectively. It is an experimental insecticide introduced by Nihon Nohyaku Co Ltd, Japan. It is a phenylpyrazole insecticide, a dichlorobenzene, a member of (trifluoromethyl)benzenes, a nitrile and an organic sulfide.
The molecule <smiles>C[C@@H]1O[C@H](C[C@H]([NH3+])[C@@H]1O)O[C@H]1C[C@@](O)(Cc2c(O)c3C(=O)c4cccc(O)c4C(=O)c3c(O)c12)C(C)=O</smiles> is an anthracyline cation that is the conjugate acid of carminomycin, obtained by protonation of the amino group. It is a conjugate acid of carminomycin. It is also related to or classified as anthracycline cation.
The molecule <smiles>CC(=O)OC(/C=C/COC)OC</smiles> is an olefinic compound that is but-2-en-1-yl acetate substituted by methoxy groups at positions 1 and 4 respectively. It has a role as a metabolite. It is an acetate ester, an ether and an olefinic compound.
The molecule <smiles>NC(=N)c1ccc2cccc(Nc3ncccn3)c2c1</smiles> is 8-(pyrimidin-2-ylamino)naphthalene-2-carboximidamide.  It is also related to or classified as carboxamidine . It is also related to or classified as naphthalenes, aminopyrimidine.
The molecule <smiles>CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](COS(O)(=O)=O)[C@H](OS(O)(=O)=O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O</smiles> is an amino disaccharide that consists of N-acetyl-D-glucosamine having an N-acetyl-4,6-di-O-sulfo-beta-D-galactosaminyl residue attached at position 4. It is also related to or classified as amino disaccharide, galactosamine oligosaccharide, glucosamine oligosaccharide, oligosaccharide sulfate.