anonymous041/ChEBI-Augmented huggingface dataset:
The molecule CC(C)NC(=O)N1CC(=O)N(C1=O)c1cc(Cl)cc(Cl)c1 CC(C)NC(=O)N1CC(=O)N(C1=O)c1cc(Cl)cc(Cl)c1 is an imidazolidine-2,4-dione in which the nitrogen at position 1 is substituted by an N-(isopropyl)carboxamide group while that at position 3 is substituted by a 3,5-dichlorophenyl group. A contact fungicide, it blocks the growth of the fungal mycelium and inhibits the germination of fungal spores. It is used on fruit and vegetable crops affected by various fungal diseases. It is also used as a nematicide. It has the role of nematicide . It has the role of antifungal agrochemical . It is also related to or classified as imidazolidine-2,4-dione , ureas , imidazole fungicide , dichlorophenyl dicarboximide fungicide , benzenes .
The molecule NC(N[C@@H](C([O-])=O)C1=CC=CC=C1)=O NC(N[C@@H](C([O-])=O)C1=CC=CC=C1)=O is A monocarboxylic acid anion resulting from the deprotonation of the carboxy group of N-carbamoyl-D-phenylglycine. The major microspecies species at pH 7.3. Its functional parent is D-alpha-phenylglycine . It is also related to or classified as monocarboxylic acid anion  .
The molecule O=C([O-])C(C(=O)O)C O=C([O-])C(C(=O)O)C is A dicarboxylic acid monoanion resulting from the removal of a proton from one of the carboxylic acid groups of methylmalonic acid. It has the role of human metabolite . It is a conjugate acid of methylmalonate(2-) . It is also related to or classified as dicarboxylic acid monoanion .
The molecule FS(F)(=O)=O FS(F)(=O)=O is sulfuryl difluoride. It has the role of fumigant insecticide . It is also related to or classified as sulfuryl halide .
The molecule S([O-])(=O)(=O)CCNC(=O)CC[C@H]([C@@]1([C@@]2([C@]([C@]3([C@@]([C@@]4([C@](CC3)(C[C@H](O)CC4)[H])C)(C[C@@H]2O)[H])[H])(CC1)[H])C)[H])C.[Na+].O S([O-])(=O)(=O)CCNC(=O)CC[C@H]([C@@]1([C@@]2([C@]([C@]3([C@@]([C@@]4([C@](CC3)(C[C@H](O)CC4)[H])C)(C[C@@H]2O)[H])[H])(CC1)[H])C)[H])C.[Na+].O is Sodium taurodeoxycholate hydrate. Its functional parent is taurodeoxycholic acid . It is also related to or classified as cholanoid .
The molecule C1(C=C(CC=2C1=C(C=3C(=C4[C@@]5(C=CO[C@@]5(OC4=CC3C2O)[H])[H])O)O)O)=O C1(C=C(CC=2C1=C(C=3C(=C4[C@@]5(C=CO[C@@]5(OC4=CC3C2O)[H])[H])O)O)O)=O is (4S,8R)-2,13,16,20-tetrahydroxy-7,9-dioxapentacyclo[10.8.0.0(3,10).0(4,8).0(14,19)]icosa-1(12),2,5,10,13,16,19-heptaen-18-one. Its functional parent is versicolorin A . It is also related to or classified as polyphenol , organic heteropentacyclic compound , cyclic acetal .
The molecule O=C(O)CCCCCCCC(O)C(O)CC(O)C(O)CC(O)C(O)C/C=C/CCCCCCCCC O=C(O)CCCCCCCC(O)C(O)CC(O)C(O)CC(O)C(O)C/C=C/CCCCCCCCC is (E)-9,10,12,13,15,16-hexahydroxyoctacos-18-enoic acid. It is also related to or classified as very long-chain fatty acid  .
The molecule [H][C@@]12N3CC[C@@]11c4cc(c(OC)cc4N(C=O)[C@@]1([H])[C@](O)([C@H](OC(C)=O)[C@]2(CC)C=CC3)C(=O)OC)[C@]1(C[C@@H]2C[N@](CCc3c1[nH]c1ccccc31)C[C@](O)(CC)C2)C(=O)OC [H][C@@]12N3CC[C@@]11c4cc(c(OC)cc4N(C=O)[C@@]1([H])[C@](O)([C@H](OC(C)=O)[C@]2(CC)C=CC3)C(=O)OC)[C@]1(C[C@@H]2C[N@](CCc3c1[nH]c1ccccc31)C[C@](O)(CC)C2)C(=O)OC is A vinca alkaloid with formula C46H56N4O10 found in the Madagascar periwinkle, Catharanthus roseus. It is used (commonly as the corresponding sulfate salt)as a chemotherapy drug for the treatment of leukaemia, lymphoma, myeloma, breast cancer and head and neck cancer. It has the role of drug . It has the role of antineoplastic agent . It has the role of tubulin modulator . It has the role of microtubule-destabilising agent . It has the role of plant metabolite .  It is also related to or classified as methyl ester  . It is also related to or classified as tertiary alcohol  .    It is also related to or classified as acetate ester  . It is also related to or classified as formamides , vinca alkaloid , organic heterotetracyclic compound , organic heteropentacyclic compound , tertiary amino compound .
The molecule [C@H]1(C(=CC([C@@H]([C@H]1O)O)=O)COP(O)(=O)O)O [C@H]1(C(=CC([C@@H]([C@H]1O)O)=O)COP(O)(=O)O)O is A hydroxyalkyl phosphate that is valienone carrying a single monophosphate substituent at position 7. Its functional parent is valienone .    It is also related to or classified as enone  . It is also related to or classified as triol , hydroxyalkyl phosphate , cyclohexenones .
The molecule CC[N+](C)(C)C1=CC(=CC=C1)O is a quaternary ammonium ion that is N-ethyl-N,N-dimethylanilinium in which one of the meta positions is substituted by a hydroxy group. It is a reversible inhibitor of cholinesterase, with a rapid onset (30-60 seconds after injection) but a short duration of action (5-15 minutes). The chloride salt is used in myasthenia gravis both diagnostically and to distinguish between under- or over-treatment with other anticholinesterases. It has also been used for the reversal of neuromuscular blockade in anaesthesia, and for the management of poisoning due to tetrodotoxin, a neuromuscular blocking toxin found in puffer fish and other marine animals. It has a role as an EC 3.1.1.8 (cholinesterase) inhibitor, a diagnostic agent and an antidote. It is a quaternary ammonium ion and a member of phenols.
The molecule CC1=C2CC=C3[C@](C2=CC(=C1O)O)(CC[C@@]4([C@@]3(CC[C@@]5([C@H]4C[C@](CC5)(C)C(=O)O)C)C)C)C is a pentacyclic triterpenoid with formula C29H40O4, originally isolated from the root bark of Tripterygium regelii. It has a role as a plant metabolite and an apoptosis inducer. It is a pentacyclic triterpenoid, a monocarboxylic acid and a member of benzenediols.
The molecule [C@@H]1(NC(NC1=O)=O)C2=CC=CC=C2 [C@@H]1(NC(NC1=O)=O)C2=CC=CC=C2 is A D-5-monosubstituted hydantoin that is  imidazolidine-2,4-dione in which the pro-R hydrogen at position 5 has been replaced by a phenyl group. It is also related to or classified as D-5-monosubstituted hydantoin  .
The molecule CSCC[C@H](C(=O)[O-])N is the D-enantiomer of methioninate. It has a role as an Escherichia coli metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a D-methionine. It is an enantiomer of a L-methioninate.
The molecule O(C(C=1C=CC(=CC1)OS(O)(=O)=O)=O)CC O(C(C=1C=CC(=CC1)OS(O)(=O)=O)=O)CC is A benzoate ester that is ethyl 4-hydroxybenzoate in which the phenolic hydrogen has been replaced by a sulfo group. Its functional parent is 4-hydroxybenzoic acid . It is a conjugate acid of ethyl 4-hydroxybenzoate sulfate(1-) . It is also related to or classified as ethyl ester  . It is also related to or classified as benzoate ester , aryl sulfate .
The molecule C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)N)O)O)N)O)O is an amino disaccharide consisting of alpha- and beta-D-kanosaminyl residues joined by a (1<->1)-linkage. It has a role as an antimicrobial agent and a metabolite. It is a glycosyl glycoside derivative and an amino disaccharide. It is a conjugate base of a 3,3'-neotrehalosadiamine(2+).
The molecule CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@@H]2[C@H](OC([C@@H]([C@H]2O)NC(=O)C)O)CO)CO)OC3[C@H]([C@H]([C@@H]([C@H](O3)CO[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O)O is an amino tetrasaccharide consisting of alpha-D-mannosyl, D-mannosyl, 2-acetamido-beta-D-glucosyl and 2-acetamido-D-glucosyl residues joined in sequence by (1->6), (1->4), and (1->4) glycosidic bonds. It is an amino tetrasaccharide, a glucosamine oligosaccharide and a mannooligosaccharide derivative.
The molecule NCC(=O)NCC(O)=O NCC(=O)NCC(O)=O is A dipeptide formed from glycine residues. It has the role of human metabolite . Its functional parent is glycine . It is also related to or classified as dipeptide  .
The molecule C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CC3=CC=CC=C3)[C@H](C)CO)C)CN(C)CC4=CC=NC=C4 C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CC3=CC=CC=C3)[C@H](C)CO)C)CN(C)CC4=CC=NC=C4 is N-[(3R,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-2-phenylacetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule NC1=NC2=C(N=C(CNC3=CC=C(C=C3)C(O)=O)C=N2)C(O)=N1 NC1=NC2=C(N=C(CNC3=CC=C(C=C3)C(O)=O)C=N2)C(O)=N1 is 4-{[(2-amino-4-hydroxypteridin-6-yl)methyl]amino}benzoic acid. Its functional parent is 2-aminopteridin-4-ol . It is a conjugate acid of 4-{[(2-amino-4-hydroxypteridin-6-yl)methyl]amino}benzoate . It is also related to or classified as pteroic acid .
The molecule ClC(Cl)=CC#CCCCC(NC(=O)C)C(C(=O)OC)CCCCCC(Cl)Cl ClC(Cl)=CC#CCCCC(NC(=O)C)C(C(=O)OC)CCCCCC(Cl)Cl is Taveuniamide B. Its functional parent is beta-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .
The molecule CN(C)C1=CC=C(C=C1)C(=O)NCCCCCCC(=O)NO is a benzamide resulting from the formal condensation of the carboxy group of 4-(dimethylamino)benzoic acid with the amino group of 7-amino-N-hydroxyheptanamide. It is a potent inhibitor of histone deacetylases and induces cell cycle arrest and apoptosis in several human cancer cell lines. It has a role as an apoptosis inducer, an antineoplastic agent and an EC 3.5.1.98 (histone deacetylase) inhibitor. It is a member of benzamides, a hydroxamic acid, a secondary carboxamide and a tertiary amino compound.
The molecule CCCCCCCCCCCCCCCCCCC[C@@H](CC(=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)O is a 3-hydroxydocosanoyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (3S)-hydroxydocoscanoyl-CoA; major species at pH 7.3. It is a 3-hydroxydocosanoyl-CoA(4-) and a long-chain (3S)-hydroxy fatty acyl-CoA(4-). It is a conjugate base of a (3S)-3-hydroxydocosanoyl-CoA.
The molecule CCC/C=C/C=C\\C(=O)O[C@@H]1[C@H]([C@@]2([C@@H]3C=C(C(=O)[C@@H]3CC(=C[C@H]2[C@H]4[C@@]1(C4(C)C)OC(=O)C)CO)C)O)C is a phorbol ester that is 4-deoxyphorbol in which the hydroxy groups at positions 12 and 13 have been replaced by octa-2,4-dienoyloxy and acetyloxy groups respectively. It has a role as a plant metabolite. It is a phorbol ester, an acetate ester and a primary allylic alcohol.
The molecule OI(O)(O)(O)([O-])=O OI(O)(O)(O)([O-])=O is A monovalent inorganic anion obtained by deprotonation of one of the six OH groups in orthoperiodic acid  acid. It is a conjugate acid of orthoperiodate(2-) . It is also related to or classified as orthoperiodate ion , monovalent inorganic anion .
The molecule CNC(=O)C1=NC=CC(=C1)OC2=CC(=C(C=C2)NC(=O)NC3=CC(=C(C=C3)Cl)C(F)(F)F)F is a pyridinecarboxamide obtained by condensation of 4-[4-({[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl}amino)-3-fluorophenoxy]pyridine-2-carboxylic acid with methylamine. Used for for the treatment of metastatic colorectal cancer in patients who have previously received chemotherapy, anti-EGFR or anti-VEGF therapy. It has a role as an antineoplastic agent, a tyrosine kinase inhibitor and a hepatotoxic agent. It is an aromatic ether, a pyridinecarboxamide, a member of monochlorobenzenes, a member of (trifluoromethyl)benzenes, a member of monofluorobenzenes and a member of phenylureas.
The molecule C=1(C(=CC=CC1)NC(NC=2C=CC(=CC2)C=3C4=C(C=CC3)NN=C4N)=O)C C=1(C(=CC=CC1)NC(NC=2C=CC(=CC2)C=3C4=C(C=CC3)NN=C4N)=O)C is A member of the class of indazoles that is linifanib in which the 2-fluoro-5-methylphenyl group has been replaced by a 2-methylphenyl group. A cell-permeable 3-aminoindazolylurea compound, it acts as a potent and ATP-competitive inhibitor of VEGFR2/KDR (IC50 = 3 nM) as well as Flt3 and cKit (IC50 = 4 to 20 nM). Shown to block VEGF-induced VEGFR2 phosphorylation in 3T3-murine fibroblasts in vitro. It has the role of EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor . It is also related to or classified as phenylureas , aromatic amine , ring assembly , indazoles .
The molecule C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CCCCCCCCC[C@H](CC(=O)O)O)O)O is an (omega-1)-hydroxy fatty acid ascaroside that is ascr#24 in which the pro-R hydrogen that is beta to the carboxy group is replaced by a hydroxy group. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an (omega-1)-hydroxy fatty acid ascaroside, a 3-hydroxy carboxylic acid and a monocarboxylic acid. It derives from an ascr#24 and a (3R,13R)-3,13-dihydroxymyristic acid. It is a conjugate acid of a bhas#24(1-).
The molecule CC1CCC(C(=O)C1)=C(C)C CC1CCC(C(=O)C1)=C(C)C is A p-menthane monoterpenoid that is cyclohexan-1-one substituted by a methyl group at position 5 and a propan-2-ylidene group at position 2. It has the role of volatile oil component . It has the role of plant metabolite .  It is also related to or classified as enone  . It is also related to or classified as p-menthane monoterpenoid .
The molecule [C@@H](N)(C(=O)N[C@@H](C)C(=O)N[C@@H](CCSC)C(O)=O)CCSC [C@@H](N)(C(=O)N[C@@H](C)C(=O)N[C@@H](CCSC)C(O)=O)CCSC is A tripeptide composed of L-methionine, L-alanine, and L-methionine joined in sequence by peptide linkages. Its functional parent is L-methionine . Its functional parent is L-alanine . It is also related to or classified as tripeptide  .
The molecule O1[C@@H]([C@@H](O)[C@H](O)C1O)[C@@H](O)CO O1[C@@H]([C@@H](O)[C@H](O)C1O)[C@@H](O)CO is the furanose form of L-galactose. It is also related to or classified as L-galactose  .
The molecule CC1=C2N3[C@H]([C@H](CC(N)=O)[C@@]2(C)CCC([O-])=O)[C@]2(C)[N+]4=C([C@@H](CCC(N)=O)[C@]2(C)CC(N)=O)C(C)=C2[N+]5=C(C=C6[N+](=C1[C@@H](CCC(N)=O)C6(C)C)[Co--]345C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc3c(N)ncnc13)[C@@H](CCC(N)=O)[C@]2(C)CC(N)=O CC1=C2N3[C@H]([C@H](CC(N)=O)[C@@]2(C)CCC([O-])=O)[C@]2(C)[N+]4=C([C@@H](CCC(N)=O)[C@]2(C)CC(N)=O)C(C)=C2[N+]5=C(C=C6[N+](=C1[C@@H](CCC(N)=O)C6(C)C)[Co--]345C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc3c(N)ncnc13)[C@@H](CCC(N)=O)[C@]2(C)CC(N)=O is A cobalt corrinoid that is the conjugate base of adenosylcobyric acid, obtained by deprotonation of the carboxy group. It is also related to or classified as cobalt corrinoid .
The molecule [O-]S(=O)(=O)c1ccccc1.[O-]S(=O)(=O)c1ccccc1.COc1ccc(CC2c3cc(OC)c(OC)cc3CC[N+]2(C)CCC(=O)OCCCCCOC(=O)CC[N+]2(C)CCc3cc(OC)c(OC)cc3C2Cc2ccc(OC)c(OC)c2)cc1OC [O-]S(=O)(=O)c1ccccc1.[O-]S(=O)(=O)c1ccccc1.COc1ccc(CC2c3cc(OC)c(OC)cc3CC[N+]2(C)CCC(=O)OCCCCCOC(=O)CC[N+]2(C)CCc3cc(OC)c(OC)cc3C2Cc2ccc(OC)c(OC)c2)cc1OC is the bisbenzenesulfonate salt of atracurium. It has the role of nicotinic antagonist . It has the role of muscle relaxant . It is also related to or classified as quaternary ammonium salt , organosulfonate salt .
The molecule [H][C@@]12C[C@]1([H])[C@@]1(C)C(=CC2=O)C(Cl)=C[C@@]2([H])[C@]3([H])CC[C@](O)(C(C)=O)[C@@]3(C)CC[C@]12[H] [H][C@@]12C[C@]1([H])[C@@]1(C)C(=CC2=O)C(Cl)=C[C@@]2([H])[C@]3([H])CC[C@](O)(C(C)=O)[C@@]3(C)CC[C@]12[H] is cyproterone. It has the role of androgen antagonist . It is also related to or classified as tertiary alpha-hydroxy ketone  .   It is also related to or classified as 3-oxo-Delta(4) steroid  . It is also related to or classified as 17alpha-hydroxy steroid , 20-oxo steroid , chlorinated steroid .
The molecule O1[C@@]2([C@@]([C@@]3([C@]([C@]4([C@@]([C@@]5([C@@](CC4)(C[C@H](O)[C@H](OC(=O)C)C5)[H])C)([C@@H](O)C3)[H])[H])(C2)[H])C)([C@@](O)([C@]16OC([C@H](C6)C)(C)C)C)[H])[H] O1[C@@]2([C@@]([C@@]3([C@]([C@]4([C@@]([C@@]5([C@@](CC4)(C[C@H](O)[C@H](OC(=O)C)C5)[H])C)([C@@H](O)C3)[H])[H])(C2)[H])C)([C@@](O)([C@]16OC([C@H](C6)C)(C)C)C)[H])[H] is 22-epi-Hippurin-1. It is also related to or classified as steroid  . It is also related to or classified as oxaspiro compound .
The molecule O=C(O)CCCCCCCC(O)C(O)CC(O)C(O)CC(O)C(O)C/C=C/CCCCCCCC O=C(O)CCCCCCCC(O)C(O)CC(O)C(O)CC(O)C(O)C/C=C/CCCCCCCC is (E)-9,10,12,13,15,16-hexahydroxyheptacos-18-enoic acid. It is also related to or classified as very long-chain fatty acid  .
The molecule S([C@@]12N(C(=O)[C@]3(SC)CC=4[C@H](N3C1=O)[C@@H](O)C=CC4)[C@@H]5[C@@H](OC(=O)[C@@H]([C@@H](O)[C@@H](C(=O)C(=CC)C)C)C)C=COC=C5C2)C S([C@@]12N(C(=O)[C@]3(SC)CC=4[C@H](N3C1=O)[C@@H](O)C=CC4)[C@@H]5[C@@H](OC(=O)[C@@H]([C@@H](O)[C@@H](C(=O)C(=CC)C)C)C)C=COC=C5C2)C is Boydine C. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .
The molecule CCCCCCCC/C=C\\CCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCC/C=C\\C/C=C\\C/C=C\\CC is a 1,2-diacyl-sn-glycerol in which the acyl groups positions 1 and 2 are specified as alpha-linolenoyl and (11Z)-icosenoyl respectively. It has a role as a human blood serum metabolite. It is a 1,2-diacyl-sn-glycerol and a diacylglycerol 38:4. It derives from an alpha-linolenic acid and an (11Z)-icos-11-enoic acid.
The molecule C([C@H](COP(=O)(O)OCC(CO)O)O)O is a glycerophosphoglycerol where both glycerol moieties are attached at primary positions and one stereocentre has R-configuration. It is a conjugate acid of a sn-glycero-3-phosphoglycerol(1-).
The molecule CCOC1=CC=CC=C1OCC[NH2+][C@@H](C)CC2=CC(=C(C=C2)OC)S(=O)(=O)N is a secondary ammonium ion resulting from the secondary amino group of ent-tamsulosin. The major species at pH 7.3. It is a conjugate acid of an ent-tamsulosin. It is an enantiomer of a tamsulosin(1+).
The molecule C=CCC(=O)NCC(=O)O is an N-acylglycine with an acyl group that is but-3-enoyl. It has a role as a metabolite. It derives from a glycine and a but-3-enoic acid.
The molecule C(CC=1C=C(C=CC1)OS(O)(=O)=O)C(O)=O C(CC=1C=C(C=CC1)OS(O)(=O)=O)C(O)=O is A monocarboxylic acid that is propionic acid carrying a 3-sulfooxyphenyl substituent at C-3. It has the role of metabolite . Its functional parent is propionic acid . It is a conjugate acid of 3-(3-sulfooxyphenyl)propanoic acid anion . It is a conjugate acid of 3-(3-sulfooxyphenyl)propanoate(2-) . It is also related to or classified as monocarboxylic acid , aryl sulfate .
The molecule [H][C@@]12CCC3=C(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CCC=C(C)C)[C@@]1(C)CC[C@H](O)C2C([O-])=O [H][C@@]12CCC3=C(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CCC=C(C)C)[C@@]1(C)CC[C@H](O)C2C([O-])=O is A steroid acid anion that is the conjugate base of 4-carboxyzymosterol, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as steroid acid anion .
The molecule CCOC1=C(C=CC(=C1)C=C2C(=NN(C2=O)C3=CC=CC=C3)C)OC(=O)C4=CC=CS4 CCOC1=C(C=CC(=C1)C=C2C(=NN(C2=O)C3=CC=CC=C3)C)OC(=O)C4=CC=CS4 is 2-thiophenecarboxylic acid [2-ethoxy-4-[(3-methyl-5-oxo-1-phenyl-4-pyrazolylidene)methyl]phenyl] ester. It is also related to or classified as phenols  . It is also related to or classified as benzoate ester .
The molecule COC1=CC(=O)C(C)=C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)C1=O COC1=CC(=O)C(C)=C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)C1=O is A polyprenylbenzoquinone that is 2-decaprenyl-1,4-benzoquinone carrying additional methyl and methoxy substituents at positions 3 and 6 respectively. It has the role of bacterial metabolite . It has the role of human metabolite . It is also related to or classified as 2-methoxy-5-methyl-6-all-trans-polyprenylbenzoquinone .
The molecule 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)CNC 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)CNC 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]methanesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule C1[C@@H]([C@H](N1CC[C@@H](C(=O)O)NCC[C@@H](C(=O)O)O)C(=O)O)O is a member of mugineic acids. It derives from a mugineic acid. It is a conjugate acid of a 3-epi-3-hydroxy-2'-deoxymugineate.
The molecule CC(CC[C@H](N)C(O)=O)NC(N)=N CC(CC[C@H](N)C(O)=O)NC(N)=N is A non-proteinogenic L-alpha-amino acid that is L-arginine substituted by a methyl group at position 5. Its functional parent is L-arginine . It is also related to or classified as non-proteinogenic L-alpha-amino acid .
The molecule [H]C(=O)C1=CC=C(C=C1)C(O)=O [H]C(=O)C1=CC=C(C=C1)C(O)=O is A member of the class of benzoic acids that is benzoic acid substituted by a formyl group at position 4. It has the role of plant metabolite . It is a conjugate acid of 4-formylbenzoate . It is also related to or classified as benzaldehydes , benzoic acids , monocarboxylic acid .
The molecule C(/C=C\CCC)=O C(/C=C\CCC)=O is A 2-hexenal in which the olefinic double bond has Z configuration. It has the role of plant metabolite . It is also related to or classified as 2-hexenal  .
The molecule C[NH2+]CCc1ccc(O)cc1 C[NH2+]CCc1ccc(O)cc1 is the conjugate acid of N-methyltyramine; major species at pH 7.3. It has the role of human metabolite . It is a conjugate acid of N-methyltyramine . It is also related to or classified as organic cation , ammonium ion derivative .
The molecule C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=CC(=C(C=C34)O)OS(=O)(=O)O is a steroid sulfate that is 2-hydroxy-17beta-estradiol in which the phenolic hydrogen at position 3 has been replaced by a sulfo group. It is a steroid sulfate, a 17beta-hydroxy steroid and a 2-hydroxy steroid. It derives from a 2-hydroxy-17beta-estradiol. It is a conjugate acid of a 2-hydroxy-17beta-estradiol 3-sulfate(1-).
The molecule NCCCNCCSP(O)(O)=O NCCCNCCSP(O)(O)=O is an organic thiophosphate that is the S-phospho derivative of 2-[(3-aminopropyl)amino]ethanethiol. A prodrug for the free thiol, WR-1065, which is used as a cytoprotectant in cancer chemotherapy and radiotherapy. It has the role of antioxidant . It has the role of prodrug . It has the role of radiation protective agent . Its functional parent is cysteamine . It is also related to or classified as diamine  . It is also related to or classified as organic thiophosphate .
The molecule COC1=CC=C(C=C1)N(C(=O)CN2C3=CC=CC=C3N=N2)C4(CCCCC4)C(=O)NC5CCCC5 is an organooxygen compound and an organonitrogen compound. It has a role as an anticoronaviral agent. It derives from an alpha-amino acid.
The molecule [Hg++] [Hg++] is mercury(2+). It has the role of Escherichia coli metabolite .  It is also related to or classified as monoatomic dication  . It is also related to or classified as mercury cation , divalent metal cation .
The molecule CC1=C([C@H](C(=C(N1)C)P2(=O)OCC(CO2)(C)C)C3=CC(=CC=C3)[N+](=O)[O-])C(=O)OCCN(CC4=CC=CC=C4)C5=CC=CC=C5 is a 2-[benzyl(phenyl)amino]ethyl 5-(5,5-dimethyl-2-oxido-1,3,2-dioxaphosphinan-2-yl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate that has (R)-configuration. It is a selective blocker of T-type Ca(2+) channels. It has a role as a calcium channel blocker. It is an enantiomer of a (S)-efonidipine.
The molecule C12=C([C@]3([C@]([C@](CC3)([C@@H](CCC=C(C)C)C)[H])(C)CC1)[H])CC[C@@]4([C@@]2(CC[C@@H]([C@@]4(C(=O)O)C)O)C)[H] C12=C([C@]3([C@]([C@](CC3)([C@@H](CCC=C(C)C)C)[H])(C)CC1)[H])CC[C@@]4([C@@]2(CC[C@@H]([C@@]4(C(=O)O)C)O)C)[H] is A steroid acid that is 3beta-hydroxy-4alpha-methyl-5alpha-cholesta-8,24-diene in which the hydrogen at the 4beta position has been replaced by a carboxy group. It is a conjugate acid of 3beta-hydroxy-4alpha-methyl-5alpha-cholesta-8,24-diene-4beta-carboxylate . It is also related to or classified as 3beta-hydroxy steroid  . It is also related to or classified as steroid acid .
The molecule [H][C@@]12CCC3=Cc4oncc4C[C@]3(C)[C@@]1([H])CC[C@@]1(C)[C@@]2([H])CC[C@@]1(O)C#C [H][C@@]12CCC3=Cc4oncc4C[C@]3(C)[C@@]1([H])CC[C@@]1(C)[C@@]2([H])CC[C@@]1(O)C#C is danazol. It has the role of geroprotector . It has the role of anti-estrogen . It has the role of estrogen antagonist . It is also related to or classified as 17beta-hydroxy steroid  . It is also related to or classified as terminal acetylenic compound  .
The molecule O(C1[C@@H](O)[C@H](OC(=O)C(C)C)C(O[C@H]1OCCCC)COC(=O)C(C)C)[C@@H]2OC([C@H](OC(=O)C(C)C)[C@H](OC(=O)C)C2OC(=O)CCC)C O(C1[C@@H](O)[C@H](OC(=O)C(C)C)C(O[C@H]1OCCCC)COC(=O)C(C)C)[C@@H]2OC([C@H](OC(=O)C(C)C)[C@H](OC(=O)C)C2OC(=O)CCC)C is Butyl 3'-O-acetyl-2'-O-butanoyl-4,6,4'-tri-O-(2-methylpropanoyl)-neohesperidoside. Its functional parent is hexacarboxylic acid . It is also related to or classified as organooxygen compound .