jablonkagroup/chebi_20 huggingface dataset:
SMILES: C[C@H](CCCC(C)(C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C(=O)[O-])O)O)O)[C@H]2CC[C@@H]\\3[C@@]2(CCC/C3=C\\C=C/4\\C[C@H](C[C@@H](C4=C)O)O)C
The molecule is a steroid glucuronide anion that is the conjugate base of calcitriol 25-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It derives from a calcitriol. It is a conjugate base of a calcitriol 25-O-(beta-D-glucuronide).
SMILES: [25Mg]
The molecule is the stable isotope of magnesium with relative atomic mass 24.985837, 10.0 atom percent natural abundance and nuclear spin 5/2.
SMILES: C[C@H](C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)OC[C@]2(CC[C@]3(CCC(=O)N3)CN2)C4=CC=CC=C4.O.Cl
The molecule is a hydrate that is the monohydrate form of rolapitant hydrochloride. Used for the prevention of delayed nausea and vomiting associated with initial and repeat courses of emetogenic cancer chemotherapy. It has a role as an antiemetic and a neurokinin-1 receptor antagonist. It contains a rolapitant hydrochloride (anhydrous).
SMILES: C(=C\\C(=C(/C(=O)[O-])\\N)\\C(=O)[O-])\\C=O
The molecule is the cis,cis-isomer of 2-amino-3-(3-oxoprop-1-enyl)but-2-enedioate. It has a role as a human metabolite. It is a conjugate base of a cis,cis-2-amino-3-(3-oxoprop-1-enyl)but-2-enedioic acid and a cis,cis-2-ammonio-3-(3-oxoprop-1-enyl)but-2-enedioate(1-).
SMILES: CC1=C(NC(=O)NC1=O)CCCO
The molecule is a pyrimidone that is thymine in which the hydrogen at position 6 is substituted by a 3-hydroxypropyl group. It is a pyrimidone and a primary alcohol. It derives from a thymine.
SMILES: C[C@H]([C@@H](C(=O)NO)NC(=O)C1=CC=C(C=C1)C#CC2=CC=C(C=C2)CN3CCOCC3)O
The molecule is an L-threonine derivative obtained by formal condensation of the carboxy group of 4-({4-[(morpholin-4-yl)methyl]phenyl}ethynyl)benzoic acid with the amino group of N-hydroxy-L-threoninamide. It has a role as an antimicrobial agent, a lipopolysaccharide biosynthesis inhibitor and an EC 3.5.1.108 (UDP-3-O-acyl-N-acetylglucosamine deacetylase) inhibitor. It is an acetylenic compound, a member of morpholines, a member of benzamides, a L-threonine derivative and a hydroxamic acid.
SMILES: CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@@H](/C=C/CCCCCCCC/C=C\\CCC)O
The molecule is a beta-D-glucosylceramide obtained by formal condensation of the carboxy group of icosanoic acid with the amino group of beta-D-glucosyl-(1<->1')-(4E,14Z)-sphingadienine. It has a role as a marine metabolite. It derives from an icosanoic acid and a sphinga-4E,14Z-dienine.
SMILES: C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)C
The molecule is the glycine conjugate of lithocholic acid. It is a bile acid glycine conjugate and a N-acylglycine. It derives from a lithocholic acid. It is a conjugate acid of a glycolithocholate.
SMILES: CC(=O)N[C@@H](CC1=CC(=C(C=C1)O)N=NC2=CC=C(C=C2)C(=O)O)C(=O)NCC(=O)NCC(=O)O
The molecule is a tripeptide consisting of AcTyrGlyGly with a (p-carboxyphenyl)diazenyl substituent at the 3-position on the tyrosine phenyl ring. It is a tripeptide and a monoazo compound.
SMILES: C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)([O-])[O-])O)O)O
The molecule is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate groups of oscr#13-CoA; major species at pH 7.3. It is a conjugate base of an oscr#13-CoA.
SMILES: C[C@H]1CC=C[C@@]23[C@@]1([C@@H]4[C@@H]([C@@H](O2)O[C@H]4CC3)C)C
The molecule is a sesquiterpenoid of the class of nardosinane-type terpenoids isolated from the Formosan soft coral Lemnalia flava, and has been shown to exhibit neuroprotective activity. It has a role as a neuroprotective agent, an anti-inflammatory agent and a coral metabolite. It is a sesquiterpenoid, an organic heterotetracyclic compound and a cyclic ether.
SMILES: C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](CC3=CC4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC=C5O)(C(=O)CO)O)N)O
The molecule is an aminoglycoside, an anthracycline, a deoxy hexoside, a member of p-quinones, a primary alpha-hydroxy ketone and a tertiary alpha-hydroxy ketone. It derives from a doxorubicin.
SMILES: CC(=CCC/C(=C/CC/C(=C/CC/C=C(\\C)/CC/C=C(\\C)/CC[C@H]1C(O1)(C)C)/C)/C)C
The molecule is a 2,3-epoxysqualene in which the chiral centre has S configuration. It is converted into lanosterol by lanosterol synthase (EC 5.4.99.7) in a key rate-limiting step in the biosynthesis of chloesterol, steroid hormones, and vitamin D. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite and a mouse metabolite. It derives from a hydride of a squalene.
SMILES: O.O.Cl[Mn]Cl
The molecule is a hydrate that is the dihydrate form of manganese(II) chloride. It has a role as a MRI contrast agent and a nutraceutical. It is a hydrate, an inorganic chloride and a manganese coordination entity. It contains a manganese(II) chloride.
SMILES: CCCCCCCCCCCCC/C=C/[C@@H]([C@@H](CO)[NH3+])O
The molecule is a cationic sphingoid resulting from the protonation of the amino group of L-erythro-sphingosine; major species at pH 7.3. It is a conjugate acid of a L-erythro-sphingosine. It is an enantiomer of a sphingosine(1+).
SMILES: [Sm+3]
The molecule is a metal cation comprising samarium in the +3 oxidation state. It is a metal cation and a samarium molecular entity.
SMILES: CC(C)NC1=NC(=NC(=N1)N)Cl
The molecule is a chloro-1,3,5-triazine that is 6-chloro-1,3,5-triazine-2,4-diamine in which one of the hydrogens of the amino group is replaced by a propan-2-yl group. It has a role as a marine xenobiotic metabolite. It is a chloro-1,3,5-triazine and a diamino-1,3,5-triazine. It derives from a 6-chloro-1,3,5-triazine-2,4-diamine.
SMILES: CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC
The molecule is a 1,2-diacyl-sn-glycero-3-phosphocholine in which the two acyl substituents at positions 1 and 2 are specified as heptadecanoyl and (9Z,12Z)-octadecadienoyl respectively It has a role as a mouse metabolite. It derives from a heptadecanoic acid and a linoleic acid.
SMILES: C(C[C@@H](C(=O)[O-])[NH3+])[C@H](C[NH3+])O
The molecule is an alpha-amino-acid cation arising from deprotonation of the carboxy group and protonation of both amino groups of erythro-5-hydroxy-L-lysine; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate acid of an erythro-5-hydroxy-L-lysine.
SMILES: CC(C)C[C@@H](C(=O)N[C@@H](CO)C(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)N
The molecule is a tetrapeptide composed of L-aspartic acid, two L-leucine units and L-serine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-aspartic acid, a L-leucine and a L-serine.
SMILES: CN1C(=O)C2=C(N=C1N)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O
The molecule is a purine ribonucleoside 5'-monophosphate that is GMP bearing a methyl substituent at position 1. It derives from a guanosine 5'-monophosphate.
SMILES: CCCCC/C=C\\C=C\\[C@@H](CCCCCCCC(=O)OC)OO
The molecule is a hydroperoxy fatty ester that is the methyl ester of (9R,10E,12Z)-9-hydroperoxyoctadeca-10,12-dienoic acid. It is a polyunsaturated fatty ester, a methyl ester and a hydroperoxy fatty ester. It derives from a methyl linoleate.
SMILES: CC1=C(C=C2CC[C@@](OC2=C1C)(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O
The molecule is a tocopherol in which the chroman-6-ol core is substituted by methyl groups at positions 7 and 8. It is found particularly in maize (corn) oil and soya bean (soybean) oils. It has a role as a plant metabolite, a food antioxidant, a food component and an algal metabolite.
SMILES: CC(C)NC1=NC(=O)NC(=N1)N
The molecule is a diamino-1,3,5-triazine that is N-(propan-2-yl)-1,3,5-triazine-2,4-diamine substituted by a hydroxy group at position 2. It is a metabolite of the herbicide atrazine. It has a role as a marine xenobiotic metabolite. It is a diamino-1,3,5-triazine and a heteroaryl hydroxy compound.
SMILES: C(C[C@@H](C(=O)O)NC(=O)CCC(=O)O)CC(=O)C(=O)O
The molecule is a tricarboxylic acid consisting of L-2-amino-6-oxoheptanedioic acid having a succinoyl group attached to the nitrogen. It derives from a pimelic acid. It is a conjugate acid of a L-2-succinylamino-6-oxoheptanedioate(3-).
SMILES: CCC(/C=C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)O)O
The molecule is a hydroxyicosapentaenoic acid that consists of 5Z,8Z,11Z,14Z,16E-icosapentaenoic acid with the hydroxy group located at position 18. It has a role as a human xenobiotic metabolite. It is a conjugate acid of a 18-HEPE(1-).
SMILES: CC(=CCC/C(=C/CC/C(=C/CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\COP(=O)([O-])OP(=O)([O-])O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@H]([C@H]([C@@H]([C@H](O2)C(=O)[O-])O)O)NC(=O)C)O)NC(=O)C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C
The molecule is an organophosphate oxoanion resulting from deprotonation of the carboxy and phosphate OH groups of beta-D-ManNAcA-(1->4)-alpha-D-GlcNAc-1-diphospho-ditrans,polycis-undecaprenol; major species at pH 7.3. It is an organophosphate oxoanion, a carbohydrate acid derivative anion and a monocarboxylic acid anion. It is a conjugate base of a beta-D-ManNAcA-(1->4)-alpha-D-GlcNAc-1-diphospho-ditrans,polycis-undecaprenol.
SMILES: CC(=O)C=C
The molecule is a methyl ketone that is butan-2-one with an unsaturation at position 3. It is a methyl ketone and an enone. It derives from a butan-2-one and a but-1-ene.
SMILES: CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCCCC
The molecule is a 1,2-diacyl-sn-glycerol 3-phosphate in which the phosphatidyl acyl groups at postions 1 and 2 are specified as heptadecanoyl and myristoyl respectively. It is a 1,2-diacyl-sn-glycerol 3-phosphate and a tetradecanoate ester. It derives from a heptadecanoic acid. It is a conjugate acid of a 1-heptadecanoyl-2-myristoyl-sn-glycero-3-phosphate(2-).
SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@H]([C@@H]2O)O)CCC4=C3C=CC(=C4)OCC=C
The molecule is a 16alpha-hydroxy steroid that is estriol in which the hydroxy group at position 3 is replaced by an allyloxy group. It is a 16alpha-hydroxy steroid and a 17beta-hydroxy steroid. It derives from an estriol. It derives from a hydride of an estrane.
SMILES: CCNC1=CC2=C(C=C1C)C(=C3C=C(C(=[NH+]CC)C=C3O2)C)CCC(=O)O
The molecule is the cationic form of a fluorescent dye derived from a 3,6-bis(ethylamino)xanthene. It has a role as a fluorochrome. It is a xanthene dye and a monocarboxylic acid.
SMILES: C12=C(NC(=O)N1)N=C(NC2=O)N
The molecule is an oxopurine that is guanine in which the hydrogen at position 8 is replaced by an oxo group and in which the nitrogens at positions 7 and 9 each bear a hydrogen. It derives from a guanine.
SMILES: C/C=C/C(=O)O
The molecule is a but-2-enoic acid with a trans- double bond at C-2. It has been isolated from Daucus carota. It has a role as a plant metabolite. It is a conjugate acid of a crotonate.
SMILES: C[C@@]12[C@@H]([C@@H](C[C@@H](O1)N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8N2C7=C53)CNC6=O)NC(=O)CCOCCOCCOCCOCN)OC
The molecule is an analogue of staurosporine where the N-methyl group is replaced by a long-chain acyl group. It is an indolocarbazole, an organic heterooctacyclic compound, a monocarboxylic acid amide and a polyether. It derives from a staurosporine.
SMILES: CCCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@H]([C@@H](O[C@@H]([C@H]1OP(=O)(O)O)CO[C@@]2(C[C@H]([C@H]([C@H](O2)[C@@H](CO)O)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)[C@H](CO)OP(=O)(O)OCCCN)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)[C@@H](CO)O)O)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O[C@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO)O)O[C@@]9(C[C@@H]([C@H]([C@@H](O9)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)NC(=O)C)O[C@@]1(C[C@@H]([C@H]([C@@H](O1)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O)O)O[C@@]1(C[C@H]([C@H]([C@H](O1)[C@@H](CO)O)O)O)C(=O)O)C(=O)O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)O)NC(=O)C[C@@H](CCCCCCCCCCC)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O)NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC
The molecule is a lipid A derivative in which an alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->3)-L-alpha-D-Hep-(1->3)-[beta-D-Glc-(1->4)]-L-alpha-D-Hep6PEtn branched decasaccharide is linked (1->5) to a lipid A component containing four C14 and two C16 fatty acyl chains. Reported as a proposed lipooligosaccharide outer core structure of Campylobacter jejuni strains (CO016 and GC105) isolated from patients with Guillain-Barre syndrome (GBS) who had anti-GM1b antibodies, but neither anti-GM1 nor anti-GD1a antibodies (PMID:25867522).
SMILES: C(C[C@@H](C(=O)O)N)C[C@@H](C(=O)O)NC(=O)CCC(=O)O
The molecule is a tricarboxylic acid consisting of LL-2,6-diaminopimelic acid having a succinoyl group attached to one of the nitrogens. It has a role as an Escherichia coli metabolite. It derives from a LL-2,6-diaminopimelic acid. It is a conjugate acid of a N-(3-carboxylatopropionyl)-LL-2,6-diaminopimelate(2-).
SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](CO)O)OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC
The molecule is a 1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycerol) in which the 1- and 2-acyl groups are specified as hexadecanoyl (palmitoyl) and 9Z,12Z-octadecadienoyl (linoleoyl) respectively. It has a role as a mouse metabolite. It is a conjugate acid of a 1-hexadecanoyl-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phospho-(1'-sn-glycerol)(1-).
SMILES: CC(C)C#N
The molecule is an aliphatic nitrile that is acetonitrile in which two of the hydrogens have been replaced by methyl groups. It has a role as a polar aprotic solvent. It is an aliphatic nitrile and a volatile organic compound.
SMILES: C/C=C\\1/C2=NC=C(S2)C(=O)N[C@H](C3=NC(=CS3)C(=O)N[C@H](C4=NC(=CS4)C5=C(C=CC(=N5)C6=NC(=CS6)C(=O)NC(=C)C(=O)NC(=C)C(=O)O)C7=NC(=CS7)C(=O)N[C@H](C(=O)N1)[C@@H](C)O)CSC(=O)C8=C(C9=C(C=CC=C9N8)C)C)CCC(=O)O
The molecule is a heterodetic cyclic peptide that is an intermediate in the biosynthesis of nosiheptide by Streptomyces actuosus It has a role as a bacterial metabolite. It is an azamacrocycle, a heterodetic cyclic peptide and a ring assembly.
SMILES: C[C@H]([C@@H](C(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](CC[C@H](CN)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)NC(=O)[C@H](CC3=CC=NC=C3)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CC4CC4)NC(=O)CN)O
The molecule is a fifteen-membered glycopeptide comprising glycyl, cyclopropylalanyl, alanyl, glycyl, 4-pyridylylalanyl, (5R)-5-(beta-D-galactopyranosyloxy)lysyl, glycyl. alpha-glutamyl, glutaminyl, glycyl, prolyl, lysyl, glycyl, alpha-glutamyl and threonine residues coupled in sequence.
SMILES: C1=CC=C2C(=C1)C(=CN2)C/C(=N\\OS(=O)(=O)O)/S[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
The molecule is a glucosinolate that is the conjugate base of indolylmethylglucosinolic acid. It is a conjugate base of an indolylmethylglucosinolic acid.
SMILES: CC[C@@H](/C=C/C=C\\C[C@H](/C=C/C=C/C=C\\[C@H](CCCC(=O)O)O)O)O
The molecule is a resolvin that is (6Z,8E,10E,14Z,16E)-icosa-6,8,10,14,16-pentaenoic acid which is substituted at positions 5, 12 and 18 by hydroxy groups (the 5S,12R,18S stereoisomer). It has a role as an anti-inflammatory agent and a human xenobiotic metabolite. It is a resolvin, a secondary allylic alcohol, a triol and a hydroxy polyunsaturated fatty acid. It is a conjugate acid of a (18S)-resolvin E1(1-).
SMILES: C1=CC(=C(C=C1C[C@H](C(=O)O)OC(=O)/C=C/C2=C3[C@H]([C@@H](OC3=C(C=C2)O)C4=CC(=C(C=C4)O)O)C(=O)O[C@H](CC5=CC(=C(C=C5)O)O)C(=O)O)O)O
The molecule is a member of the class of 1-benzofurans that is an antioxidant and free radical scavenging compound extracted from S. miltiorrhiza It has a role as a plant metabolite, an anti-inflammatory agent, an antioxidant, a hypoglycemic agent, an osteogenesis regulator, an apoptosis inducer, a hepatoprotective agent, a neuroprotective agent, a cardioprotective agent, an autophagy inhibitor, an antidepressant and an antineoplastic agent. It is a polyphenol, a member of 1-benzofurans, an enoate ester, a dicarboxylic acid and a member of catechols.
SMILES: CC(=CCC/C(=C/CSC[C@@H](C(=O)[O-])[NH3+])/C)C
The molecule is an L-alpha-amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of S-polyprenyl-L-cysteine; major species at pH 7.3. It is a tautomer of a S-polyprenyl-L-cysteine.
SMILES: C1CCN(CC1)CCC(C2CCCC2)(C3=CC=CC=C3)O
The molecule is a member of the class of piperidines that is 3-(piperidin-1-yl)propan-1-ol in which one of the hydrogen atoms at the 1-position is substituted by cyclopentyl, and the other is substituted by phenyl. A central anticholinergic, it is used as its hydrochloride salt in the management and treatment of Parkinson's disease. It has a role as an antiparkinson drug, a muscarinic antagonist and an antidyskinesia agent. It is a tertiary alcohol, a member of piperidines and a tertiary amino compound.
SMILES: C(CC(=O)NCCNC(=O)C[C@](CC(=O)NC[C@@H](C(=O)[O-])[NH3+])(C(=O)[O-])O)C(=O)C(=O)[O-]
The molecule is a tricarboxylic acid dianion obtained by deprotonation of the three carboxy groups and protonation of the amino group of staphyloferrin B; major species at pH 7.3. It is a conjugate base of a staphyloferrin B.
SMILES: CCCCCCCCCCO
The molecule is a fatty alcohol consisting of a hydroxy function at C-1 of an unbranched saturated chain of ten carbon atoms. It has a role as a metabolite and a protic solvent. It is a primary alcohol and a fatty alcohol.
SMILES: C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC=C(C4=O)NC=O)C)C)N(C)C
The molecule is a steroid alkaloid that is 5alpha-pregn-2-ene-4-one substituted by a N-formylamino group at position 3 and a N,N-dimethylamino group at position 20. Isolated from Sarcococca hookeriana, it exhibits antiplasmodial activity and inhibitory activity against cholinesterase. It has a role as a metabolite, an EC 3.1.1.8 (cholinesterase) inhibitor and an antiplasmodial drug. It is a steroid alkaloid, a member of formamides and an enone. It derives from a hydride of a 5alpha-pregnane.
SMILES: C1=CC=C2C(=C1)C(=CC(=C2N)O)S(=O)(=O)O
The molecule is a naphthalenesulfonic acid and an aminonaphthalene. It has a role as a mutagen. It derives from a 2-naphthol.
SMILES: CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O[C@@H]2[C@H](C[C@H]([C@@H]([C@H]2O)O)[NH3+])[NH3+])CO)O)O
The molecule is an organic cation obtained by protonation of the two free amino groups of 2'-N-acetylparomamine; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a 2'-N-acetylparomamine.
SMILES: CC1=CC(=O)C2=C(C(=C(C3=C2C1=C(C=C3O)O)O)OC)O
The molecule is an organic tricyclic compound that is 1H-phenalen-1-one which is substituted by hydroxy groups at positions 3,4,7, and 9, by a methoxy group at position 2, and by a methyl group at position 6. It is a collagenase inhibitor produced by Aspergillus niger. It has a role as an EC 3.4.24.3 (microbial collagenase) inhibitor and an Aspergillus metabolite. It is an organic tricyclic compound, an enone and a member of phenols. It derives from a hydride of a phenalene.
SMILES: CC(C)(C)CCN[C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)OC
The molecule is a dipeptide composed of N-(3,3-dimethylbutyl)-L-aspartic acid and methyl L-phenylalanate units joined by a peptide linkage. It has a role as an environmental contaminant, a xenobiotic and a sweetening agent.
SMILES: CCC1=C(NC(=C1C)CC2C(=C(C(=O)N2)C)C=C)CC3=C(C4=C(N3)/C(=C\\5/[C@H]([C@@H]([C@H](N5)C(=O)[O-])C)CCC(=O)[O-])/CC4=O)C
The molecule is a dicarboxylic acid dianion that results from the removal of a proton from each of the carboxylic acid groups of dinoflagellate luciferin. It is a conjugate base of a dinoflagellate luciferin(1-).
SMILES: C[As]([O-])[O-]
The molecule is an arsenic oxoanion obtained deprotonation of both arsenite OH groups of methylarsonous acid. It derives from an arsonite(2-). It is a conjugate base of a methylarsonous acid.
SMILES: C(=C(/C=C(/C(=O)[O-])\\[O-])\\C(=O)[O-])\\C(=O)O
The molecule is tricarboxylate anion of 4-carboxy-2-hydroxyhexa-2,4-dienedioic acid; major species at pH 7.3. It is a conjugate base of a 4-carboxy-2-hydroxyhexa-2,4-dienedioic acid.
SMILES: C[C@@H](C(=O)CCC(C)C)[C@]1([C@H](C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O)O)O)C)C)O[C@H]8[C@@H]([C@H]([C@H](CO8)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)OC(=O)C1=CC(=C(C(=C1)OC)OC)OC)OC(=O)C)O
The molecule is a steroid saponin isolated from Ornithogalum thyrsoides and has been shown to exhibit cytotoxic activity. It has a role as a metabolite and an antineoplastic agent. It is a beta-D-glucoside, a 17-hydroxy steroid, an acetate ester, a benzoate ester, a cholestanoid and a steroid saponin. It derives from a 3,4,5-trimethoxybenzoic acid.
SMILES: C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2C(=O)C[C@]4([C@H]3CC[C@@]4(C(=O)C=O)O)C
The molecule is a C21-steroid that is cortisone in which the 21-hydroxy group has been oxidised to the corresponding aldehyde. It is a 21-oxo steroid, a 17alpha-hydroxy steroid, a 20-oxo steroid, a 3-oxo-Delta(4) steroid, a C21-steroid, an 11-oxo steroid, a steroid aldehyde and a tertiary alpha-hydroxy ketone. It derives from a progesterone. It derives from a hydride of a 5alpha-pregnane.
SMILES: C1=CC=C(C(=C1)C2=NC(C3=CN=C(N3C4=C2C=C(C=C4)Cl)CO)O)F
The molecule is an imidazobenzodiazepine that is midazolam which is substituted by a hydroxy group at positions 2 and 4. It is the minor metabolite of the anesthetic, midazolam. It has a role as a drug metabolite. It is an imidazobenzodiazepine, a member of monofluorobenzenes, an organochlorine compound and an aromatic primary alcohol. It derives from a midazolam.
SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=CC(=O)[C@@H](C[C@]34C)F
The molecule is an androstanoid that is androst-4-ene substituted by an alpha-fluoro group at position 2 and a beta-hydroxy group at position 17. It is a 3-oxo-Delta(4) steroid, a 17beta-hydroxy steroid, a fluorinated steroid and an androstanoid. It derives from a testosterone.
SMILES: C1=CC(=CC=C1C(C2=CC=C(C=C2)Cl)N3C=C[N+](=C3)CC(C4=C(C=C(C=C4)Cl)Cl)OCC5=C(C=C(C=C5)Cl)Cl)Cl
The molecule is an imidazolium ion that is imidazolium cation substituted by a bis(4-chlorophenyl)methyl group at position 1 and a 2-[(2,4-dichlorobenzyl)oxy]-2-(2,4-dichlorophenyl)ethyl group at position 3. It acts as an inhibitor of calmodulin, a calcium binding messenger protein. It has a role as an inhibitor.
SMILES: CN1CCN(CC1)C(C2=CC=CC=C2)C3=CC=CC=C3
The molecule is an N-alkylpiperazine in which one nitrogen of the piperazine ring is substituted by a methyl group, while the other is substituted by a diphenylmethyl group. It has a role as an antiemetic, a cholinergic antagonist, a central nervous system depressant, a local anaesthetic and a H1-receptor antagonist.
SMILES: CC(=CCC/C(=C/CC/C(=C/CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\COP(=O)([O-])O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)C(=O)[O-])O)O)O)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C
The molecule is a monocarboxylic acid anion and organophosphate oxoanion resulting from the deprotonation of both the carboxy group and the phosphate group of ditrans,polycis-dodecaprenyl phosphate-GalA. The major species at pH 7.3. It is an organophosphate oxoanion and a monocarboxylic acid anion. It is a conjugate base of a ditrans,polycis-dodecaprenyl phosphate-GalA.
SMILES: [F-].[K+]
The molecule is a fluoride salt having K+ as the counterion. It has a role as a poison. It is a fluoride salt and a potassium salt.
SMILES: C[C@@H]1CCN(C[C@@H]1N(C)C2=NC=NC3=C2C=CN3)C(=O)N4CCCC4
The molecule is a pyrrolopyrimidine that is 7H-pyrrolo[2,3-d]pyrimidine substituted at position 4 by a methyl[(3R,4R)-4-methyl-1-(pyrrolidin-1-ylcarbonyl)piperidin-3-yl]nitrilo group. It is a potent JAK3-selective chemical probe. It has a role as an EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor. It is a pyrrolopyrimidine, a tertiary amino compound, a N-acylpiperidine and a N-acylpyrrolidine.