mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>[H][C@]12CC=C(C)[C@@]([H])(CCC(C)=CCC\C(C)=C\C1)C2(C)C</smiles> is A diterpene that is produced by a diterpene synthase from Cephalotaxus sinensis. It has the role of plant metabolite. It is also related to or classified as diterpene . It is also related to or classified as polycyclic olefin, carbobicyclic compound.
The molecule <smiles>C[C@H]1OC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@@H](O)[C@H]1[NH3+]</smiles> is conjugate base of dTDP-4-amino-4,6-dideoxy-D-galactose having both the OH groups of the diphosphate deprotonated and a cationic amino group on the sugar ring. It is also related to or classified as nucleotide-sugar oxoanion.
The molecule <smiles>[O-]C(CCC[C@@H](/C=C/C=C\CCCCCCCCCCC)OO)=O</smiles> is (5S)-hydroperoxy-(6E,8Z)-icosadienoate(1-). Its functional parent is (5Z,8Z)-icosadienoate(1-). It is also related to or classified as organic molecular entity.
The molecule <smiles>C(C([O-])=O)C/C=C\C/C=C\C\C=C/C=C/[C@@H](C/C=C\C/C=C\CCO)O</smiles> is A dihydroxydocosahexaenoate that is the conjugate base of (4Z,7Z,10Z,12E,14R,16Z,19Z)-14,22-dihydroxydocosahexaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3.  It is also related to or classified as omega-hydroxy-long-chain fatty acid anion . It is also related to or classified as dihydroxydocosahexaenoate.
The molecule <smiles>[H][C@]12[C@H](CC(N)=O)[C@@]3(C)CCC(=O)NC[C@@H](C)OP(O)(=O)O[C@@H]4[C@@H](CO)O[C@@H]([C@@H]4O)n4c[n+](c5cc(O)ccc45)[Co-4]456N1C3=C(C)C1=[N+]4C(=CC3=[N+]5C(=C(C)C4=[N+]6[C@]2(C)[C@@](C)(CC(N)=O)[C@@H]4CCC(N)=O)[C@@](C)(CC(N)=O)[C@@H]3CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O</smiles> is cobamide in which 5-hydroxy-1H-benzimidazole is attached by a glycosyl link from its N-1 to the C-1 of the ribose moiety. It has the role of cofactor. It is a conjugate acid of 5-hydroxybenzimidazolylcob(I)amide(1-). It is also related to or classified as cobamides.
The molecule <smiles>C[C@@H]1O[C@@H](OCCCCC[C@@H](O)CC([O-])=O)[C@H](O)C[C@H]1O</smiles> is conjugate base of bhos#14. It is also related to or classified as organic molecular entity.
The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O)OP(=O)(O)O</smiles> is a D-glucopyranose 6-phosphate in which the anomeric centre has beta-configuration. It has a role as an epitope and a mouse metabolite. It derives from a beta-D-glucose. It is a conjugate acid of a beta-D-glucose 6-phosphate(2-).
The molecule <smiles>C[C@H]1[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)C(=C)N(C(=O)CC[C@@H](NC1=O)C(=O)O)C)C)CC(C)C)C(=O)O)C)CC2=CNC3=CC=CC=C32)/C=C/C(=C/[C@H](C)[C@H](CC4=CC=CC=C4)OC)/C</smiles> is a microcystin consisting of D-alanyl, L-leucyl, (3S)-3-methyl-D-beta-aspartyl, L-tryptophanyl, (2S,3S,4E,6E,8S,9S)-3-amino-4,5,6,7-tetradehydro-9-methoxy-2,6,8-trimethyl-10-phenyldecanoyl, D-gamma-glutamyl, and 2,3-didehydro-N-methylalanyl residues joined into a 25-membered macrocycle. It has a role as a bacterial metabolite, an environmental contaminant and a xenobiotic.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@@H](CCCCCCCCCCCCCCC)O</smiles> is a beta-D-glucosyl-(1<->1')-N-acylsphinganine in which the acyl group specified is hexacosanoyl. It has a role as a mouse metabolite. It derives from a hexacosanoic acid.
The molecule <smiles>O=C1O[C@@H](C(O)(C)C)CCC(=CCCC(C)=CCOC2=C(C=3CN([C@H]1CCC(=O)OC)C(=O)C3C=C2O)O)C</smiles> is Emericellolide C. It is also related to or classified as lactam . It is also related to or classified as macrolide .
The molecule <smiles>Oc1c2ccoc2cc2oc(=O)ccc12</smiles> is bergaptol. It is a conjugate acid of bergaptol(1-).  It is also related to or classified as 5-hydroxyfurocoumarin . It is also related to or classified as psoralens.
The molecule <smiles>[NH3+][C@@H](CC#N)C([O-])=O</smiles> is an L-alpha-amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of 3-cyano-L-alanine. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate acid of 3-cyano-L-alaninate. It is also related to or classified as L-alpha-amino acid zwitterion .
The molecule <smiles>C(C(O)=O)C/C=C\C/C=C\C/C=C\C=C\[C@H](C/C=C\C/C=C\CCO)O</smiles> is A dihydroxydocosahexaenoic acid that is (4Z,7Z,10Z,12E,16Z,19Z)-docosahexaenoic acid in which the two hydroxy substituents are located at the 14S- and 22-positions. It has the role of anti-inflammatory agent. It has the role of human xenobiotic metabolite. It is a conjugate acid of (4Z,7Z,10Z,12E,14S,16Z,19Z)-14,22-dihydroxydocosahexaenoate. It is also related to or classified as secondary allylic alcohol .  It is also related to or classified as omega-hydroxy-long-chain fatty acid . It is also related to or classified as dihydroxydocosahexaenoic acid.
The molecule <smiles>C[C@@H]1O[C@@H](OCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)N3C=NC4=C(N)N=CN=C34)[C@H](O)C[C@H]1O</smiles> is conjugate base of bhos#12-CoA. It is also related to or classified as organic molecular entity.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O[C@H]2[C@H]([C@H](O[C@@H]([C@@H]2O)O[C@H]3[C@H](O[C@H]([C@@H]([C@H]3O)O)O[C@@H]4[C@H](OC([C@@H]([C@H]4O)O)O)CO)CO)CO)O)CO)O)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)O</smiles> is a linear amino pentasaccharide comprising D-glucose at the reducing end with a beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->3)-alpha-D-galactosyl-(1->4)-beta-D-galactosyl moiety at the 4-position. It has a role as an epitope. It is an amino pentasaccharide and a galactosamine oligosaccharide.
The molecule <smiles>C[C@H](C(=O)NCC(=O)NCC(=O)O)N</smiles> is a tripeptide composed of one D-alanine and two glycine residues joined in sequence. It has a role as a metabolite.
The molecule <smiles>CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O[C@H]3C[C@@H](O[C@@H]3COP(=O)(O)O[C@H]4C[C@@H](O[C@@H]4COP(=O)(O)O[C@H]5C[C@@H](O[C@@H]5COP(=O)(O)O[C@H]6C[C@@H](O[C@@H]6COP(=O)(O)O[C@H]7C[C@@H](O[C@@H]7COP(=O)(O)O[C@H]8C[C@@H](O[C@@H]8COP(=O)(O)O[C@H]9C[C@@H](O[C@@H]9COP(=O)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O[C@H]1C[C@@H](O[C@@H]1CO)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=C(C(=O)NC1=O)C)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=NC2=C(N=CN=C21)N)N1C=C(C(=O)NC1=O)C)N1C=NC2=C(N=CN=C21)N)N1C=NC2=C(N=CN=C21)N)N1C=C(C(=O)NC1=O)C)N1C=CC(=NC1=O)N)N1C=NC2=C(N=CN=C21)N)N1C=CC(=NC1=O)N)OP(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=CC(=NC1=O)N)OP(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=NC2=C1N=C(NC2=O)N)OP(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=CC(=NC1=O)N)O</smiles> is a single-strand DNA oligonucleotide comprised of four deoxyadenosine, eight deoxycytidine, four thymidine and two deoxyguanidine residues connected by 3'->5' phosphodiester linkages in the sequence C-C-G-T-C-C-A-T-A-A-T-C-A-C-T-C-G-C.
The molecule <smiles>[O-]C(=O)CCCCCCCC=C</smiles> is A medium-chain, unsaturated, straight-chain fatty acid anion and the conjugate base of  dec-9-enoic acid (caproleic acid), arising from deprotonation of the carboxylic acid group.   It is also related to or classified as medium-chain fatty acid anion . It is also related to or classified as unsaturated fatty acid anion, straight-chain fatty acid anion.
The molecule <smiles>C[C@@H](CCC1=CC=CC=C1)NC[C@H](O)C1=CC(C(N)=O)=C(O)C=C1</smiles> is A 2-hydroxy-5-{1-hydroxy-2-[(4-phenylbutan-2-yl)amino]ethyl}benzamide that has 1R,2S-configuration. It is also related to or classified as 2-hydroxy-5-{1-hydroxy-2-[(4-phenylbutan-2-yl)amino]ethyl}benzamide .
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)NC3=CC=C(C=C3)C(F)(F)F</smiles> is 1-[[(3S,9S,10R)-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-methyl-3-[4-(trifluoromethyl)phenyl]urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@H]([C@H](CN(C2=O)C)OC)C)C(=O)C3=NC=CN=C3)C</smiles> is N-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[oxo(2-pyrazinyl)methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C(C([O-])=O)C/C=C\C/C=C\C/C=C\C=C\[C@H](C/C=C\C/C=C\CCO)O</smiles> is A dihydroxydocosahexaenoate that is the conjugate base of (4Z,7Z,10Z,12E,14S,16Z,19Z)-14,22-dihydroxydocosahexaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3.  It is also related to or classified as omega-hydroxy-long-chain fatty acid anion . It is also related to or classified as dihydroxydocosahexaenoate.
The molecule <smiles>CCC(C)[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C(C)O)C(=O)N2CCC[C@H]2C(=O)O)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC3=CC=C(C=C3)O)NC(=O)[C@H](CC4=CC=CC=C4)NC(=O)[C@H](CC5=CC=CC=C5)NC(=O)[C@H](CC6=CNC=N6)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]7CCCN7C(=O)[C@H](CC(=O)N)NC(=O)[C@H](CCC(=O)N)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CCCCN)N</smiles> is a linear 27-membered polypeptide comprising the sequence Lys-Gly-Lys-Gly-Lys-Gly-Lys-Gly-Lys-Gly-Glu-Asn-Pro-Val-Val-His-Phe-Phe-Tyr-Asn-Ile-Val-Thr-Pro-Arg-Thr-Pro. Corresponds to the sequence of the myelin basic protein 83-99 (MBP83-99) immunodominant epitope with the lysyl residue at position 91 replaced by tyrosyl [MBP83-99(Y(91))] and with an (L-lysylglycyl)5 [(KG5)] linker attached to the glutamine(83) (E(83)) residue.
The molecule <smiles>CCOC(N1CCN(CC1)\[N+](=N\OC=2C=CC(=CC2[N+]([O-])=O)[N+]([O-])=O)\[O-])=O</smiles> is JS-K. It has the role of antineoplastic agent. It is also related to or classified as organic molecular entity.
The molecule <smiles>C[C@@H]1O[C@@H](OCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(O)(O)=O)N3C=NC4=C(N)N=CN=C34)[C@H](O)C[C@H]1O</smiles> is coA ester of bhos#12. It is also related to or classified as organic molecular entity.
The molecule <smiles>CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC3[C@@H]([C@H]([C@H]([C@H](O3)C(=O)O)O)O)O)O</smiles> is a dTDP-sugar where the sugar component is D-galacturonic acid. It is a member of galacturonic acids and a dTDP-sugar. It derives from a D-galactopyranuronic acid. It is a conjugate acid of a dTDP-D-galacturonate(3-).
The molecule <smiles>C1[C@@H]([C@H](O[C@H]1N2C=NC3=C(N=CN=C32)N)COP(=O)(O)O[C@H]4C[C@@H](O[C@@H]4COP(=O)(O)O[C@H]5C[C@@H](O[C@@H]5COP(=O)(O)O)N6C=NC7=C(N=CN=C76)N)N8C=NC9=C(N=CN=C98)N)O</smiles> is a polynucleotide comprised of 2'-deoxyadenosine units connected via 3'->5' phosphodiester linkages. It is sometimes attached to eukaryotic messenger RNA and stabilizes the molecule before transport from the nucleus into the cytoplasm. It contains a 2'-deoxyadenosine 5'-monophosphate residue, a dAMP 3'-end residue and a dAMP 5'-end residue.
The molecule <smiles>CC1(C(C1C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)/C=C(/C(F)(F)F)\\Cl)C</smiles> is a carboxylic ester obtained by formal condensation between 3-(2-chloro-3,3,3-trifluoroprop-1-en-1-yl)-2,2-dimethylcyclopropanecarboxylic acid and cyano(3-phenoxyphenyl)methanol. It has a role as a pyrethroid ester insecticide, a pyrethroid ester acaricide and an agrochemical. It is an aromatic ether, a nitrile, an organochlorine compound, an organofluorine compound and a cyclopropanecarboxylate ester. It derives from a 3-(2-chloro-3,3,3-trifluoroprop-1-en-1-yl)-2,2-dimethylcyclopropanecarboxylic acid.
The molecule <smiles>CCN(CCCOC1=CC2=C(C=C1)C(NC1=NNC(CC(=O)NC3=CC(F)=CC=C3)=C1)=NC=N2)CCOP(O)(O)=O</smiles> is A dihydrogen phosphate prodrug of a pyrazoloquinazoline aurora kinase inhibitor AZD1152-hydroxyquinazoline pyrazol anilide(HQPA) and is converted rapidly to the active AZD1152-HQPA in plasma. It has the role of antineoplastic agent. It has the role of prodrug. It has the role of Aurora kinase inhibitor. Its functional parent is AZD-1152. It is also related to or classified as anilide . It is also related to or classified as secondary carboxamide .      It is also related to or classified as monofluorobenzenes . It is also related to or classified as monoalkyl phosphate, pyrazoles, quinazolines, secondary amino compound, tertiary amino compound.
The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)Cl)C(=O)N(C[C@H]1OC)C)C)C(=O)NC(C)C</smiles> is (5S,6R,9R)-14-[(4-chlorophenyl)sulfonylamino]-5-methoxy-3,6,9-trimethyl-2-oxo-N-propan-2-yl-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-8-carboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[C@H]1(SC(=NO)CC=2C3=CC=CC=C3NC2)[C@H](O)[C@H]([C@@H]([C@H](O1)CO)O)O</smiles> is A desulfoglucosinolic acid resulting from the formal condensation of the thiol group of N-hydroxy(indol-3-yl)ethanethioamide with beta-D-glucopyranose. It is also related to or classified as desulfoglucosinolic acid .
The molecule <smiles>C1=C(C=C(C(=C1[N+](=O)[O-])O)Br)CC(=O)O</smiles> is a member of the class of phenylacetic acids in which the phenyl group is substituted by bromo, hydroxy, and nitro groups at position 3, 4, and 5 respectively. It is a member of 2-nitrophenols, a member of bromobenzenes and a member of phenylacetic acids.
The molecule <smiles>C[C@@H]1O[C@@H](OCCC[C@@H](O)CC([O-])=O)[C@H](O)C[C@H]1O</smiles> is conjugate base of bhos#12. It is also related to or classified as organic molecular entity.
The molecule <smiles>CC[C@@H]1[C@@](/C=C/C(=O)[C@@H](C[C@@H]([C@@H]([C@H](C(=O)[C@H](C(=O)O1)C)C)O[C@H]2[C@@H]([C@H](C[C@H](O2)C)N(C)C)O)C)C)(C)O</smiles> is a macrolide antibiotic that is biosynthesised by Streptomyces venezuelae. It has a role as a bacterial metabolite. It is a macrolide antibiotic, a monosaccharide derivative and an enone. It derives from a narbonolide. It is a conjugate base of a pikromycin(1+).
The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/COP(=O)([O-])OP(=O)([O-])[O-])/C)/C)/C)/C)/C)C</smiles> is the trianion resulting from the removal of the three protons from the diphosphate group of all-trans-hexaprenyl diphosphate; major species at pH 7.3. It is a conjugate base of an all-trans-hexaprenyl diphosphate.
The molecule <smiles>CC/C=C\\C[C@@H](/C=C/[C@H]1[C@H]2C[C@@H]([C@@H]1C/C=C\\CCCC(=O)O)OO2)OO</smiles> is a member of the class of prostaglandins G that is 9,11-epidioxyprosta-5,13,17-trienoic acid carrying an additional hydroperoxy substituent at the 15S-position. It is a prostaglandins G, a peroxol and an olefinic compound. It is a conjugate acid of a prostaglandin G3(1-).
The molecule <smiles>CCCCC\C=C/C\C=C/CC1OC1C\C=C/CCCC([O-])=O</smiles> is an icosanoid anion that is the conjugate base of 8,9-EET, obtained by deprotonation of the carboxy group; major species at pH 7.3.   It is also related to or classified as long-chain fatty acid anion . It is also related to or classified as EET(1-), polyunsaturated fatty acid anion, icosanoid anion.
The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=C(OC3=C(C2=O)C(O)=C(O)C(O)=C3)C4=CC(O)=C(O)C=C4)CO</smiles> is Tagetiin. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)C)[C@H](C)CO)C)CN(C)CC4CC4</smiles> is N-[(3R,9R,10R)-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-methylbenzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[H][C@@](C)(CCC[C@@H](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])CC[C@]12C</smiles> is tetraanion of (25R)-3alpha,7alpha-dihydroxy-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@H]1(S/C(=N\O)/CC=2C3=CC=CC=C3NC2)[C@H](O)[C@H]([C@@H]([C@H](O1)CO)O)O</smiles> is an indolylmethyl desulfoglucosinolate in which the C=N double bond has Z configuration. It is also related to or classified as indolylmethyl desulfoglucosinolate .
The molecule <smiles>C[C@H](CCC1=CC=CC=C1)NC[C@@H](O)C1=CC(C(N)=O)=C(O)C=C1</smiles> is A 2-hydroxy-5-{1-hydroxy-2-[(4-phenylbutan-2-yl)amino]ethyl}benzamide that has 1S,2R-configuration. It is also related to or classified as 2-hydroxy-5-{1-hydroxy-2-[(4-phenylbutan-2-yl)amino]ethyl}benzamide .
The molecule <smiles>C[C@@H]1O[C@@H](OCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)N3C=NC4=C(N)N=CN=C34)[C@H](O)C[C@H]1O</smiles> is conjugate base of bhos#10-CoA. It is also related to or classified as organic molecular entity.
The molecule <smiles>CC1=C[C@H]2[C@H](C[C@@H]3[C@H]1CC[C@]3(C)O)C(=C)C(=O)O2</smiles> is a sesquiterpene lactone that is 3a,4,4a,5,6,7,7a,9a-octahydroazuleno[6,5-b]furan-2(3H)-one substituted by a hydroxy group at position 5, methyl groups at positions 5 and 8 and a methylidene group at position 3 (the 3aR,4aR,5S,7aR,9aS stereoisomer). It has been isolated from the aerial parts of Inula hupehensis. It has a role as a metabolite, an anti-inflammatory agent and a plant metabolite. It is a gamma-lactone, an organic heterotricyclic compound, a sesquiterpene lactone and a tertiary alcohol.
The molecule <smiles>C1=CC(=CC=C1C(=O)[O-])Cl</smiles> is a chlorobenzoate that is the conjugate base of 4-chlorobenzoic acid. It has a role as a bacterial xenobiotic metabolite. It derives from a benzoate. It is a conjugate base of a 4-chlorobenzoic acid.
The molecule <smiles>CCCCCCCCCCCCO</smiles> is a fatty alcohol that is dodecane in which a hydrogen from one of the methyl groups is replaced by a hydroxy group. It is registered for use in apple and pear orchards as a Lepidopteran pheromone/sex attractant, used to disrupt the mating behaviour of certain moths whose larvae destroy crops. It has a role as a cosmetic, a pheromone, an insect attractant, a pesticide and a plant metabolite. It is a primary alcohol, a fatty alcohol and a member of dodecanols. It derives from a hydride of a dodecane.
The molecule <smiles>O=C1N[C@H](C(=O)N[C@H]1CC2=CC=CC=C2)C[C@@]3(O)C4=C(C=CC=C4)N5[C@@H]3N6[C@@H](CCCC6)C5=O</smiles> is Lumpidin. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C=1(C(=C2C(OC(C=3C=CC(O)=CC3)=CC2=O)=C(C1O)C4[C@@H]([C@H]([C@@H](C(O4)CO)O)O)O)O)C5OC[C@H]([C@@H]([C@H]5O)O)O</smiles> is 8-C-glucopyranosyl-6-C-xylopyranosylapigenin. Its functional parent is apigenin. It is also related to or classified as polyphenol, trihydroxyflavone, flavone C-glycoside.
The molecule <smiles>O=C1/C(/C(=CC([C@]1(O)C)=O)C)=C(\O)/C2=C(O)C=C(OC)C=C2</smiles> is Penicillenone. It is also related to or classified as phenols . It is also related to or classified as methoxybenzenes.
The molecule <smiles>O=C1C2=C(O)C=C(OC)C=C2C(=O)[C@]34[C@]1(O3)[C@H](O[C@@H](C4)CC(=O)N)CCC</smiles> is Hypogeamicin B. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>C=1(C(=C(C2=C(C1[C@H]3[C@@H]([C@@H]([C@H](CO3)O)O)O)OC(=CC2=O)C4=CC=C(C=C4)O)O)[C@H]5[C@@H]([C@@H]([C@H](CO5)O)O)O)O</smiles> is 6,8-di-C-alpha-L-arabinosylapigenin. Its functional parent is apigenin. It is also related to or classified as polyphenol, trihydroxyflavone, flavone C-glycoside.
The molecule <smiles>CO[C@@H]1[C@@H](O[C@@H](C)[C@@H](OC(C)=O)[C@H]1OC)O[C@@H]1[C@@H](O)[C@H](C)O[C@@H](O)[C@@H]1O</smiles> is A glycosylrhamnose derivative consisting of alpha-L-rhamnopyranose having a 4-O-acetyl-2,3-di-O-methyl-alpha-L-galactopyranosyl residue attached at the 3-position. It is also related to or classified as glycosylrhamnose derivative.
The molecule <smiles>S1SS[C@]23N([C@@H]4C[C@]5(O[C@H](C)C(C5=O)(C)C)[C@H]([C@@]4(C2)O)OC(=O)C)C([C@@](S1)(N(C)C3=O)CO)=O</smiles> is Sirodesmin K. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CO[C@@H]1[C@H](O)O[C@@H](C)[C@@H](OC(C)=O)[C@H]1OC</smiles> is A monosaccharide derivative  that is the 4-O-acetyl-2,3-di-O-methyl derivative of alpha-L-fucopyranose. It has the role of epitope. Its functional parent is alpha-L-fucose. It is also related to or classified as monosaccharide derivative.
The molecule <smiles>[H][C@]12SCC(Cl)=C(N1C(=O)[C@H]2NC(=O)[C@H](N)c1ccccc1)C(O)=O</smiles> is A cephalosporin bearing chloro and (R)-2-amino-2-phenylacetamido groups at positions 3 and 7, respectively, of the cephem skeleton. It has the role of antibacterial drug. It has the role of drug allergen. It is also related to or classified as cephalosporin .
The molecule <smiles>C1=CC=C2C(=C1)C3=CC=CC=C3S2=O</smiles> is A member of the class of dibenzothiophenes that is the 5-oxo derivative of dibenzothiophene. It has the role of metabolite. Its functional parent is dibenzothiophene. It is also related to or classified as dibenzothiophenes.
The molecule <smiles>S([C@@]1(N(C(=O)C(=O)NC1=O)C)C)C</smiles> is Lasiodipline C. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CC1=CC(=O)CC(C)(C)C1</smiles> is A cyclic ketone, the structure of which is that of cyclohex-2-en-1-one substituted by methyl groups at positions 3, 5 and 5. It has the role of solvent. It has the role of plant metabolite.  It is also related to or classified as enone . It is also related to or classified as cyclic ketone.
The molecule <smiles>O=C1N[C@]2(C(=O)O[C@]2([C@H]1C(O)CCCCC)C)[C@@H](O)[C@@H]3C=CCCC3</smiles> is Cinnabaramide B. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@H](O)[C@@H](O)[C@H](C)O[C@H]2O[C@H]2[C@@H](O)[C@@H](O[C@@H](C)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]2NC(C)=O)[C@H](O)[C@H](O)[C@H]1O</smiles> is an amino pentasaccharide that is the core polysaccharide sequence for the O-antigen of the Gram-negative bacterium Shigella flexneri. It is also related to or classified as amino pentasaccharide.
The molecule <smiles>C(\C([C@H]1[C@H](C/C=C\CCCCC)O1)O)=C\C/C=C\CCCC(=O)O</smiles> is A hepoxilin having (5Z,9E,14Z) double bond stereochemistry, a 10-hydroxy substituent and an (11S,12S)-epoxy group. It has the role of human xenobiotic metabolite. It has the role of algal metabolite. Its functional parent is all-cis-icosa-5,8,14-trienoic acid. It is a conjugate acid of hepoxilin B3(1-).    It is also related to or classified as long-chain fatty acid . It is also related to or classified as hydroxy polyunsaturated fatty acid, hepoxilin, epoxy fatty acid, trienoic fatty acid.
The molecule <smiles>O=C1N(C[C@@H](O)N(C1=C)C(=O)/C=C/C=C\CC(C)C)C</smiles> is Corallorazine A. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>O=C1N[C@@H](C(=O)N[C@@H]1CC2=CC=CC=C2)CCC(=O)NCCC3=CC=CC=C3</smiles> is 3-[(2R,5R)-5-benzyl-3,6-dioxopiperazin-2-yl]-N-(2-phenylethyl)propanamide. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>ClC1C=CC=CC1Cl</smiles> is 5,6-Dichloro-1,3-cyclohexadiene. It is also related to or classified as organochlorine compound . It is also related to or classified as cyclohexadiene .