anonymous041/ChEBI-Augmented huggingface dataset:
The molecule C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(CC[C@]2(C[C@H](C1)O)[H])[H])(CC[C@@]4([C@H](C)CC[C@@H](C(C)C)O)[H])[H])C)[H])C C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(CC[C@]2(C[C@H](C1)O)[H])[H])(CC[C@@]4([C@H](C)CC[C@@H](C(C)C)O)[H])[H])C)[H])C is A cholestanoid that is cholestanol substituted by a hydroxy group at position 24S. Its functional parent is (5alpha)-cholestan-3beta-ol . It is also related to or classified as 3beta-hydroxy steroid  . It is also related to or classified as 24-hydroxy steroid , cholestanoid .
The molecule CCC1(C(=O)NC(=O)NC1=O)C2=CC=CC=C2 is a member of the class of barbiturates, the structure of which is that of barbituric acid substituted at C-5 by ethyl and phenyl groups. It has a role as an anticonvulsant, a sedative, an excitatory amino acid antagonist and a drug allergen.
The molecule C1(C2=C(OC(=C1O)/C=C/C=C/CCCCC)C(N(C2=O)C)=C)=O C1(C2=C(OC(=C1O)/C=C/C=C/CCCCC)C(N(C2=O)C)=C)=O is A member of the class of pyranopyrroles with formula C18H21NO4, originally isolated from Aspergillus niger. It has the role of marine metabolite . It has the role of Aspergillus metabolite .  It is also related to or classified as enol  . It is also related to or classified as pyranopyrrole , cyclic ketone , gamma-lactam .
The molecule C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)OP(=O)(O)O is a pyrimidine ribonucleoside 2'-monophosphate having uracil as the nucleobase It is a pyrimidine ribonucleoside 2'-monophosphate and a uridine phosphate. It is a conjugate acid of a uridine 2'-phosphate(2-).
The molecule C1(=O)N2C(=NC3=C1NC(N3)=O)NC=C2 C1(=O)N2C(=NC3=C1NC(N3)=O)NC=C2 is A nucleobase adduct that is the 2-oxo derivative of 1,N(2)-ethenoguanine. Its functional parent is guanine . It is also related to or classified as oxopurine .
The molecule CCC(=O)N1C[C@H]2[C@H]([C@@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C4=CC=C(C=C4)C#N CCC(=O)N1C[C@H]2[C@H]([C@@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C4=CC=C(C=C4)C#N is 4-[4-[(6R,7R,8R)-8-(hydroxymethyl)-2-oxo-4-(1-oxopropyl)-1,4-diazabicyclo[4.2.0]octan-7-yl]phenyl]benzonitrile. It is also related to or classified as nitrile  . It is also related to or classified as biphenyls .
The molecule CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)OC(=O)CCCCCCC is a 1-phosphatidyl-1D-myo-inositol(1-) that is the conjugate base of 1,2-dioctanoyl-sn-glycero-3-phospho-1D-myo-inositol, obtained by deprotonation of the phosphate OH group; major species at pH 7.3. It is a conjugate base of a 1,2-dioctanoyl-sn-glycero-3-phospho-1D-myo-inositol.
The molecule [H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC(O)C(C)C=O [H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC(O)C(C)C=O is 3alpha,7alpha,24-trihydroxy-5beta-cholestan-26-al. It has the role of bile acid metabolite .  It is also related to or classified as 3alpha-hydroxy steroid  . It is also related to or classified as 7alpha-hydroxy steroid  . It is also related to or classified as steroid aldehyde , 24-hydroxy steroid , 26-oxo steroid .
The molecule [O-]C(=O)[C@H](O)CCCCCC [O-]C(=O)[C@H](O)CCCCCC is A hydroxy monocarboxylic acid anion that is the conjugate base of (R)-2-hydroxyoctanoic acid, obtained by decarboxylation of the carboxy group; major microspecies at pH 7.3. It is also related to or classified as 2-hydroxyoctanoate  .
The molecule C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CCCCCCCCCCC/C=C/C(=O)O)O)O is an (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (2E,15R)-15-hydroxyhexadec-2-enoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It derives from a (2E,15R)-15-hydroxyhexadec-2-enoic acid. It is a conjugate acid of an ascr#27(1-).
The molecule O[C@@](CN1NC=NC1=S)(C1=CC=C(F)C=C1F)C(F)(F)C1=CC=C(OC2=CC=C(C=C2)C#N)C=N1 O[C@@](CN1NC=NC1=S)(C1=CC=C(F)C=C1F)C(F)(F)C1=CC=C(OC2=CC=C(C=C2)C#N)C=N1 is the (R)-enantiomer of fluoxytioconazole (thione). It is also related to or classified as 4-({6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(5-sulfanylidene-2,5-dihydro-1H-1,2,4-triazol-1-yl)propyl]pyridin-3-yl}oxy)benzonitrile  .
The molecule O1C2=C(C(=O)C(OC)=C1C=3C(O)=CC(O)=C(OC)C3)C(O)=CC(O)=C2OC O1C2=C(C(=O)C(OC)=C1C=3C(O)=CC(O)=C(OC)C3)C(O)=CC(O)=C2OC is 5,7,2',4'-Tetrahydroxy-3,8,5'-trimethoxyflavone. It is also related to or classified as ether  . It is also related to or classified as flavonoids .
The molecule OCC#N OCC#N is an cyanohydrin that is acetonitrile in which one of the hydrogens has been replaced by a hydroxy group. It is also related to or classified as cyanohydrin  .
The molecule 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)N7C=C(C(=O)NC7=O)C)N8C=C(C(=O)NC8=O)C)N9C=C(C(=O)NC9=O)C)N1C=C(C(=O)NC1=O)C)O is an oligonucleotide comprising five deoxythymidylic acid residues linked 5'->3'. It contains a thymidine 5'-monophosphate residue, a dTMP 5'-end residue and a dTMP 3'-end residue.
The molecule CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1O[C@H]2[C@H]([C@H]([C@@H]([C@H](O2)COP(=O)(O)OC3[C@@H]([C@H](C([C@H]([C@H]3O)O)O)O)O)O)O)O)O)O)O)O)[C@@H](C(CCCCCCCCCCCCCC)O)O is an inositol phosphomannosylinositol phosphoceramide compound having a tetracosanoyl group attached to the ceramide nitrogen, hydroxylation at C-4 of the long-chain base, and no additional hydroxylation of the very-long-chain fatty acid. It has a role as a Saccharomyces cerevisiae metabolite. It derives from a Man-beta1-2-Ins-1-P-Cer(t18:0/24:0). It is a conjugate acid of an Ins-1-P-6-Man-beta1-2-Ins-1-P-Cer(t18:0/24:0)(2-).
The molecule NC1=CC2=C(C=C1)N=CN=C2NCCC1=CC=C(OC2=CC=CC=C2)C=C1 NC1=CC2=C(C=C1)N=CN=C2NCCC1=CC=C(OC2=CC=CC=C2)C=C1 is A member of the class of quinazolines that is quinazoline substituted by [2-(4-phenoxyphenyl)ethyl]amino and amino groups at positions 4 and 6, respectively. It is an inhibitor of NF-kappaB signal transduction pathway and exhibits protective effects in oncology, cardiovascular disease and parasite invasion. It has the role of antiparasitic agent . It has the role of antineoplastic agent . It has the role of EC 1.6.5.3 [NADH:ubiquinone reductase (H(+)-translocating)] inhibitor . It has the role of anti-inflammatory agent . It has the role of apoptosis inducer . It has the role of NF-kappaB inhibitor . It is also related to or classified as benzenes , aromatic ether , quinazolines , primary amino compound , secondary amino compound .
The molecule CCC(=O)OC(CC([O-])=O)C[N+](C)(C)C CCC(=O)OC(CC([O-])=O)C[N+](C)(C)C is an O-acylcarnitine compound having propanoyl as the acyl substituent. It has the role of analgesic . It has the role of antirheumatic drug . It has the role of cardiotonic drug . It has the role of peripheral nervous system drug . It has the role of human metabolite . Its functional parent is propionic acid . It is also related to or classified as O-acylcarnitine .
The molecule [H]C1(CC(O)CCC1CCCO)C1=CC=C(C=C1O)C(C)(C)CCCCCC [H]C1(CC(O)CCC1CCCO)C1=CC=C(C=C1O)C(C)(C)CCCCCC is the (-)-enantiomer of CP-55940. It has the role of CB2 receptor agonist . It has the role of CB1 receptor agonist . It has the role of neuroprotective agent .  It is also related to or classified as 2-[5-hydroxy-2-(3-hydroxypropyl)cyclohexyl]-5-(2-methyloctan-2-yl)phenol  . It is also related to or classified as synthetic cannabinoid .
The molecule CC1=NC=C2N1C3=C(C=C(C=C3)Cl)C(=NC2O)C4=CC=CC=C4F is an imidazobenzodiazepine that is midazolam which is substituted by a hydroxy group at position 4. It is the minor hydroxylated metabolite of the anesthetic, midazolam. It has a role as a drug metabolite, a human blood serum metabolite and a human urinary metabolite. It is an imidazobenzodiazepine, a member of monofluorobenzenes, an organochlorine compound and an organic hydroxy compound. It derives from a midazolam.
The molecule CCCCCCCCCCCC1=CC=C(C=C1)S(=O)(=O)O is an arenesulfonic acid that is benzenesulfonic acid substituted by an undecyl group at position 4. It has a role as a surfactant.
The molecule CCN/1C2=CC=CC=C2S\C1=C\C=C\C=3C(C)(C)C4=CC=CC=C4[N+]3C.[I-] CCN/1C2=CC=CC=C2S\C1=C\C=C\C=3C(C)(C)C4=CC=CC=C4[N+]3C.[I-] is AC-93253 iodide. It has the role of EC 2.3.1.* (acyltransferase transferring other than amino-acyl group) inhibitor . It is also related to or classified as organic molecular entity .
The molecule C[N+](C)(C)C[C@@H](CC([O-])=O)OC(=O)CCCC(O)=O C[N+](C)(C)C[C@@H](CC([O-])=O)OC(=O)CCCC(O)=O is an O-acyl-L-carnitine in which the acyl group is specified as glutaroyl. It has the role of human metabolite . Its functional parent is glutaric acid . It is also related to or classified as O-acyl-L-carnitine  .
The molecule CCCCCCCCCCCCCCC(C(=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 an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of 2-hydroxypalmitoyl-CoA. It is a conjugate base of a 2-hydroxyhexadecanoyl-CoA.
The molecule [H][C@]1(O)NC(=[NH2+])N[C@@]23[C@@]([H])(O)[C@]4([H])O[C@@](O)(O[C@]([H])([C@]12[H])[C@@]4(O)CO)[C@@]3([H])O [H][C@]1(O)NC(=[NH2+])N[C@@]23[C@@]([H])(O)[C@]4([H])O[C@@](O)(O[C@]([H])([C@]12[H])[C@@]4(O)CO)[C@@]3([H])O is an iminium ion resulting from the protonation of the imine group of tetrodotoxin; major species at pH 7.3. It is a conjugate acid of tetrodotoxin . It is also related to or classified as iminium ion .
The molecule C[N+](C)(C)CCOP(=O)(O)OCCCCCC(=O)[O-] is an ammonium betaine formed by deprotonation of the carboxylic acid group of 6-(O-phosphocholine)oxyhexanoic acid. It is an ammonium betaine and a member of phosphocholines. It is a conjugate base of a 6-(O-phosphocholine)oxyhexanoic acid. It is a conjugate acid of a 6-(O-phosphocholine)oxyhexanoate(1-). It is a tautomer of a 6-(O-phosphocholine)oxyhexanoic acid betaine.
The molecule CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)OC1OP([O-])(=O)OC[C@H]([NH3+])C([O-])=O CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)OC1OP([O-])(=O)OC[C@H]([NH3+])C([O-])=O is an organophosphate oxoanion obtained by the deprotonation of the carboxy and phospho groups and protonation of the amino group of O-(N-acetylglucosamine-1-phosphoryl)-L-serine: major species at pH 7.3. It is also related to or classified as organophosphate oxoanion .
The molecule CN1CC[C@H]2CC[C@@H]([C@H](O2)COC3=C(C=CC=C3C(=O)N(CCCC1=O)C)C#N)OC CN1CC[C@H]2CC[C@@H]([C@H](O2)COC3=C(C=CC=C3C(=O)N(CCCC1=O)C)C#N)OC is LSM-38547. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule CCCNC(=O)N1C[C@@H]2[C@H]([C@@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C#CCC4CCCC4 CCCNC(=O)N1C[C@@H]2[C@H]([C@@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C#CCC4CCCC4 is (6S,7R,8R)-7-[4-(3-cyclopentylprop-1-ynyl)phenyl]-8-(hydroxymethyl)-2-oxo-N-propyl-1,4-diazabicyclo[4.2.0]octane-4-carboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .
The molecule OC[C@H]1O[C@@H](O[C@H]2[C@H](Oc3c(oc4cc(O)cc(O)c4c3=O)-c3ccc(O)cc3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O OC[C@H]1O[C@@H](O[C@H]2[C@H](Oc3c(oc4cc(O)cc(O)c4c3=O)-c3ccc(O)cc3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O is A sophoroside that is kaempferol attached to a beta-D-sophorosyl residue at position 3 via a glycosidic linkage. It has the role of plant metabolite . It is also related to or classified as sophoroside  . It is also related to or classified as trihydroxyflavone .
The molecule [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)CC[C@@](C)([C@]4(CC[C@@]5([C@@]4(CC[C@@]6([C@]7(CC[C@H](C[C@]7(C[C@@H]([C@@]56[H])O)[H])O)C)[H])C)[H])[H])[H])=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)CC[C@@](C)([C@]4(CC[C@@]5([C@@]4(CC[C@@]6([C@]7(CC[C@H](C[C@]7(C[C@@H]([C@@]56[H])O)[H])O)C)[H])C)[H])[H])[H])=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O is A steroidal-CoA(4-) obtained by deprotonation of phosphate and diphosphate functions of ursodeoxycholoyl-CoA; major species at pH 7.3. It is also related to or classified as steroidal acyl-CoA(4-)  .
The molecule CC1=CC(=C(C2=C1C(=CC(=O)O2)OC)C3=C(C4=C(C=C3[O-])OC(=O)C=C4OC)C)O is a phenolate anion that is the conjugate base of desertorin A, obtained by deprotonation of 7-hydroxy group of desertorin A. It is the major microspecies at pH 7.3. It is a conjugate base of a desertorin A.
The molecule CC1=C(C(=O)O[C@H](C1)[C@@H](C)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CCC5=CC(=O)C=C[C@]45C)COC(=O)C)C is a withanolide that is (22R)-22,26-epoxyergosta-1,4,24-triene substituted by oxo groups at positions 3 and 26 and an acetoxy group at position 18. Isolated from Paraminabea acronocephala, it exhibits anti-inflammatory activity. It has a role as an anti-inflammatory agent and a coral metabolite. It is a withanolide, a delta-lactone, an organic heterotetracyclic compound, an acetate ester, an ergostanoid and a 3-oxo-Delta(1),Delta(4)-steroid.
The molecule [O-]C(=O)[C@H](O)CCCC [O-]C(=O)[C@H](O)CCCC is A hydroxy monocarboxylic acid anion that is the conjugate base of (R)-2-hydroxyhexanoic acid, obtained by decarboxylation of the carboxy group; major microspecies at pH 7.3. It is also related to or classified as 2-hydroxyhexanoate  .
The molecule [H][C@]12CC=C(C)C[C@H](O)[C@]1(C)[C@H](O)C\C2=C(\C)C(O)=O [H][C@]12CC=C(C)C[C@H](O)[C@]1(C)[C@H](O)C\C2=C(\C)C(O)=O is A sesquiterpenoid that is (8aR)-1,2,3,3a,4,5,8,8a-octahydroazulene substituted by a 1-carboxyethylidene group at position 1, hydroxy groups at positions 3 and 4, and methyl groups at positions 3a and 6 (the 3R,3aR,4S,8aR-diastereomer). It has the role of Aspergillus metabolite . It is a conjugate acid of asperaculane G(1-) . It is also related to or classified as homoallylic alcohol  . It is also related to or classified as sesquiterpenoid , carbobicyclic compound , alpha,beta-unsaturated monocarboxylic acid .
The molecule C=12[C@H]([C@@](CC(O)=O)(C)C=3[N+]1[Ni-2]45N6C(C3)=C(C(CCC(O)=O)=C6C=C7[N+]5=C(C=C8N4C(=C2)[C@]([C@@H]8CCC(O)=O)(CC(O)=O)C)C(=C7CCC(O)=O)CC(O)=O)CC(O)=O)CCC(O)=O C=12[C@H]([C@@](CC(O)=O)(C)C=3[N+]1[Ni-2]45N6C(C3)=C(C(CCC(O)=O)=C6C=C7[N+]5=C(C=C8N4C(=C2)[C@]([C@@H]8CCC(O)=O)(CC(O)=O)C)C(=C7CCC(O)=O)CC(O)=O)CC(O)=O)CCC(O)=O is A metalloporphyrin that is sirohydrochlorin in which the four nitrogen atoms are bound to a central nickel atom. Its functional parent is sirohydrochlorin . It is a conjugate acid of nickel-sirohydrochlorin(8-) . It is also related to or classified as metalloporphyrin , nickel coordination entity .
The molecule CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)OC(=O)CCCCCCCCCCCCCCCCC is a 3-[beta-D-glucopyranosyl-(1->6)-beta-D-galactopyranosyl]-1,2-diacyl-sn-glycerol in which the acyl groups at O-1 and O-2 are both stearoyl. A synthetic acyl homologue of the beta-glycolipid antigens (beta-GGLs) of Mycoplasma pneumoniae.
The molecule C=12[C@@H](CC3=CC(=C(O)C=C3)O)[NH2+]CCC1C=C(O)C(=C2)O C=12[C@@H](CC3=CC(=C(O)C=C3)O)[NH2+]CCC1C=C(O)C(=C2)O is major microspecies at pH 7.3. It is a conjugate acid of (R)-norlaudanosoline . It is also related to or classified as benzyltetrahydroisoquinoline .
The molecule O1C=2C(C(=O)C(OC)=C1C3=CC(O)=C(O)C=C3)=C(O)C(OC)=C(O)C2OC O1C=2C(C(=O)C(OC)=C1C3=CC(O)=C(O)C=C3)=C(O)C(OC)=C(O)C2OC is 5,7,3',4'-Tetrahydroxy-3,6,8-trimethoxyflavone. It is also related to or classified as ether  . It is also related to or classified as flavonoids .
The molecule C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCCN(C)C)[C@H](C)CO)C)CN(C)CC3=CC=NC=C3 C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCCN(C)C)[C@H](C)CO)C)CN(C)CC3=CC=NC=C3 is 4-(dimethylamino)-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]butanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule C[C@H](CCC(=C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C is a 3beta-sterol having a 5alpha-ergostane skeleton with a methylidene group at C-24 and double bonds at the C-8 and C-24(28) positions. It has a role as a Saccharomyces cerevisiae metabolite. It derives from a hydride of a 5alpha-ergostane.
The molecule C(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)(=O)[H] C(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)(=O)[H] is A member of the class of aldehydes that is glycolaldehyde in which the hydroxy hydrogen has been replaced by a triphosphate group. Its functional parent is glycolaldehyde . It is a conjugate acid of glycolaldehyde triphosphate(4-) . It is also related to or classified as aldehyde  . It is also related to or classified as organic triphosphate .
The molecule C[C@@]12[C@H](CC[C@@]3([C@@H]1[C@@H]([C@]45[C@H]3CC[C@](C4)(C(=C)[C@H]5O)O)C(=O)O)OC2=O)O is a C19-gibberellin, initially identified in Helianthus annuus. It differs from gibberellin A1 in the presence of a beta-OH at C-9 (gibbane numbering). It has a role as a plant metabolite. It is a C19-gibberellin, a gibberellin monocarboxylic acid and a lactone.
The molecule C1(=CNC2=C1C=C(C=C2)Br)C[C@@H](C(=O)[O-])[NH3+] C1(=CNC2=C1C=C(C=C2)Br)C[C@@H](C(=O)[O-])[NH3+] is major microspecies at pH 7.3. It is also related to or classified as L-alpha-amino acid zwitterion  .
The molecule 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)S(=O)(=O)C3=CC=CC=C3 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)S(=O)(=O)C3=CC=CC=C3 is N-[[(3R,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]-N-methylbenzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule CCC\C=C/CCC(C)=O CCC\C=C/CCC(C)=O is A 5-nonen-2-one in which the double bond adopts a cis-configuration. It is also related to or classified as 5-nonen-2-one  .
The molecule CC1=C2C(=C3C=C(C=CC3=NC2=NN1)OC)NCCOCCO is a pyrazoloquinoline that is 6-methoxy-3-methyl-1H-pyrazolo[3,4-b]quinoline bearing an additional 2-[(2-hydroxyethoxy)ethyl]amino substituent at position 4 It has a role as an antineoplastic agent. It is a pyrazoloquinoline, an aromatic ether, an aromatic amine, a secondary amino compound and a primary alcohol.
The molecule COc1cc(O)cc(OC)c1C(C)=O COc1cc(O)cc(OC)c1C(C)=O is A monohydroxyacetophenone that is acetophenone substituted by methoxy groups at positions 2' and 6' and a hydroxy group at position 4'. It has the role of plant metabolite .  It is also related to or classified as phenols  . It is also related to or classified as monohydroxyacetophenone , dimethoxybenzene .
The molecule CCC\C=C\CCC(C)=O CCC\C=C\CCC(C)=O is A 5-nonen-2-one in which the double bond adopts a trans-configuration. It has the role of flavouring agent . It is also related to or classified as 5-nonen-2-one  .
The molecule C/C(=C\\C=C\\C(=C\\C(=O)[O-])\\C)/C=C/C1=C(CCCC1(C)C)CO is a retinoid anion that is the conjugate base of all-trans-18-hydroxyretinoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a retinoid anion and a hydroxy monocarboxylic acid anion. It is a conjugate base of an all-trans-18-hydroxyretinoic acid.
The molecule [C@H]1([C@]2([C@](CC=C(C1)C)(C(=CC2=O)CC)[H])C)OC([C@H]3[NH2+]CCC3)=O [C@H]1([C@]2([C@](CC=C(C1)C)(C(=CC2=O)CC)[H])C)OC([C@H]3[NH2+]CCC3)=O is A secondary ammonium ion that is the conjugate acid of aculene B, arising from the protonation of the pyrrolidine nitrogen. Major species at pH 7.3. It is a conjugate acid of aculene B . It is also related to or classified as secondary ammonium ion  .
The molecule N[C@@H](CSC(C#N)C1=CNC2=C1C=CC=C2)C(=O)NCC(=O)O N[C@@H](CSC(C#N)C1=CNC2=C1C=CC=C2)C(=O)NCC(=O)O is an S-conjugate in which the mercapto hydrogen of L-cysteinylglycine has been replaced by a cyano(indol-3-yl)methyl group. Its functional parent is indole-3-acetonitrile . Its functional parent is L-cysteinylglycine . It is also related to or classified as nitrile  .  It is also related to or classified as dipeptide  . It is also related to or classified as indoles , S-conjugate .
The molecule [C@@H]1([C@@H]([C@H]([C@@H]([C@H]([C@@H]1O)O)OP(=O)(O)O)N=C(N)N)O)N is a scyllo-inositol phosphate that is 1D-3-amino-1-guanidino-1,3-dideoxy-scyllo-inositol carrying a single phospho substituent at position 6. It derives from a scyllo-inositol. It is a tautomer of a 1D-3-amino-1-guanidino-1,3-dideoxy-scyllo-inositol 6-phosphate dizwitterion.
The molecule [Pa] [Pa] is protactinium atom. It is also related to or classified as actinoid atom  . It is also related to or classified as f-block element atom .
The molecule C=1C=CC=C2C(=CNC12)CC[NH+](C)C C=1C=CC=C2C(=CNC12)CC[NH+](C)C is major microspecies at pH 7.3. It is a conjugate acid of N,N-dimethyltryptamine . It is also related to or classified as tryptamines .
The molecule CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@H]2CCC3=CC=CC=C3N(C2=O)CC(=O)O is a benzazepine that is benazeprilat in which the carboxy group of the 2-amino-4-phenylbutanoic acid moiety has been converted to the corresponding ethyl ester. It is used (generally as its hydrochloride salt) as a prodrug for the angiotensin-converting enzyme inhibitor benazeprilat in the treatment of hypertension and heart failure. It has a role as an EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor and a prodrug. It is a benzazepine, a dicarboxylic acid monoester, an ethyl ester and a lactam. It derives from a benazeprilat. It is a conjugate base of a benazepril(1+).
The molecule C1CCC(C1)CC#CC2=CC=C(C=C2)[C@H]3[C@@H]4CN(CC(=O)N4[C@@H]3CO)C(=O)C5=CC=C(C=C5)F C1CCC(C1)CC#CC2=CC=C(C=C2)[C@H]3[C@@H]4CN(CC(=O)N4[C@@H]3CO)C(=O)C5=CC=C(C=C5)F is (6R,7S,8S)-7-[4-(3-cyclopentylprop-1-ynyl)phenyl]-4-[(4-fluorophenyl)-oxomethyl]-8-(hydroxymethyl)-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes , ring assembly , azetidines .
The molecule C1(=CC=CC=C1)C=S C1(=CC=CC=C1)C=S is A thioaldehyde that is benzaldehyde in which the oxygen has been replaced by divalent sulfur. It is also related to or classified as benzenes , thioaldehyde .
The molecule COC1=CC(=CC(=C1O)OC)CO is a member of the class of phenols that is phenol substituted by a hydroxymethyl group at position 4 and methoxy groups at positions 2 and 6 respectively. It is a member of phenols, a dimethoxybenzene and a member of benzyl alcohols.
The molecule C1(C2=CC(=C(O)C=C2)O)=C(/C(=C/C3=CC(=C(O)C=C3)O)/OC1=O)[O-] C1(C2=CC(=C(O)C=C2)O)=C(/C(=C/C3=CC(=C(O)C=C3)O)/OC1=O)[O-] is (5Z)-3-(3,4-dihydroxyphenyl)-5-[(3,4-dihydroxyphenyl)methylidene]-5-oxo-2,5-dihydrofuran-3-olate. Its functional parent is aspulvinone E(1-) . It is also related to or classified as organic anion .
The molecule C([C@@H]1[C@H]([C@@H](C(O1)(COP(=O)([O-])[O-])O)O)O)OP(=O)([O-])[O-] is an organophosphate oxoanion obtained by removal of all four protons from the phosphate OH groups of D-fructofuranose 1,6-bisphosphate. It has a role as a fundamental metabolite. It derives from a D-fructofuranose. It is a conjugate base of a D-fructofuranose 1,6-bisphosphate.
The molecule C1(=O)N2C(=NC3=C1N=CN3)NC=C2CC(CCCCC)=O C1(=O)N2C(=NC3=C1N=CN3)NC=C2CC(CCCCC)=O is A nucleobase adduct that is 1,N(2)-ethenoguanine substituted by a 2-oxo-heptyl group at positions 7. Its functional parent is guanine . It is also related to or classified as imidazopurine .
The molecule C1(=CC=CC=C1)CS C1(=CC=CC=C1)CS is A thiol that is toluene in which one of the methyl hydrogens has been replaced by a sulfanyl group. It has the role of plant metabolite .  It is also related to or classified as thiol  . It is also related to or classified as benzenes .
The molecule C[C@H]1C(=O)N(C[C@H]2[C@@H](CC[C@H](O2)CCOC3=C(C=C(C=C3)C#N)C(=O)N1C)OC)C C[C@H]1C(=O)N(C[C@H]2[C@@H](CC[C@H](O2)CCOC3=C(C=C(C=C3)C#N)C(=O)N1C)OC)C is LSM-38551. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .