mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@H](C)CO)C)CN(C)C(=O)NC(C)C</smiles> is N-[(3S,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[oxo-(propan-2-ylamino)methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1=CC=C(C=C1)C[C@@H](C(=O)NCC(=O)NCC(=O)O)N</smiles> is a tripeptide composed of one L-phenylalanine and two glycine residues joined in sequence. It has a role as a metabolite.
The molecule <smiles>Oc1ccc(cc1O)-c1cc(=O)c2c(O)c(O)c(O)cc2o1</smiles> is A pentahydroxyflavone that is luteolin with an additional hydroxy group at position 6. Its functional parent is luteolin. It is also related to or classified as pentahydroxyflavone.
The molecule <smiles>CC(=CCC1=C(C(=C(C=C1O)OC)C(=O)/C=C/C2=CC=C(C=C2)O)O)C</smiles> is a member of the class of chalcones that is trans-chalcone substituted by hydroxy groups at positions 4, 2' and 4', a methoxy group at position 6' and a prenyl group at position 3'. Isolated from Humulus lupulus, it induces apoptosis in human malignant glioblastoma cells. It has a role as a metabolite, an apoptosis inducer, an antineoplastic agent, an antiviral agent, an EC 2.3.1.20 (diacylglycerol O-acyltransferase) inhibitor and an anti-HIV-1 agent. It is a member of chalcones, a polyphenol and an aromatic ether. It is a conjugate acid of a xanthohumol(1-).
The molecule <smiles>C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC(=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 bkos#34-CoA. It is also related to or classified as organic molecular entity.
The molecule <smiles>CC/C=C/C=C/C=O</smiles> is a heptadienal in which the two double bonds are located at positions 2 and 4 (the E,E-geoisomer). It has a role as a flavouring agent.
The molecule <smiles>OC(=O)C[C@@H](N)CC=1C=2C(NC1)=CC=CC2</smiles> is (3S)-3-Amino-4-(1H-indol-3-yl)butanoic acid. Its functional parent is beta-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CC=CC1=CC=C(C=C1)[C@@H]2[C@@H](N(C23CN(C3)C(=O)C4=CC5=C(C=C4)OCO5)CC6CC6)CO</smiles> is LSM-39095. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>Oc1c(Cl)ccc(Cl)c1[O-]</smiles> is A phenolate anion that is the conjugate base of 3,6-dichlorocatechol, obtained by deprotonation of one of the twophenolic hydroxy groups. Major structure at pH 7.3 (according to Marvin v 6.2.0.). It is also related to or classified as phenolate anion.
The molecule <smiles>CCC1=CC=C(C=C1)O</smiles> is a member of the class of phenols carrying an ethyl substituent at position 4. It has a role as a fungal xenobiotic metabolite.
The molecule <smiles>COC1=CC(CC[NH3+])=CC(OC)=C1OC</smiles> is A primary ammonium ion that is the conjugate acid of mescaline resulting from the protonation of the primary amino group; Major microspecies at pH 7.3. It is a conjugate acid of mescaline. It is also related to or classified as primary ammonium ion .
The molecule <smiles>O1C=2C(=C(O)C(OC)=C(OC)C2)C(=O)C=C1C3=CC(O)=C(OC)C=C3</smiles> is A trimethoxyflavone that is 6-hydroxyluteolin in which the phenolic hydogens at positions 4', 6 and 7 have been replaced by methyl groups. It has the role of Brassica napus metabolite. It has the role of antineoplastic agent. It has the role of vasodilator agent. It has the role of calcium channel blocker. It has the role of P450 inhibitor. It has the role of anti-inflammatory agent. It has the role of apoptosis inducer. Its functional parent is 6-hydroxyluteolin. It is also related to or classified as polyphenol, trimethoxyflavone, dihydroxyflavone.
The molecule <smiles>Cl.OC1=CC=2C(CCN)=CNC2C=C1</smiles> is Serotonin hydrochloride. Its functional parent is serotonin. It is also related to or classified as tryptamines.
The molecule <smiles>C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC(=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 bkos#34. It is also related to or classified as organic molecular entity.
The molecule <smiles>C1[C@H]([C@@H]([C@H]([C@H](O1)OP(=O)([O-])[O-])O)O)O</smiles> is dianion of alpha-D-xylose 1-phosphate arising from deprotonation of both OH groups of the phosphate. It is an organophosphate oxoanion and a monosaccharide 1-phosphate(2-). It derives from an alpha-D-xylose. It is a conjugate base of an alpha-D-xylose 1-phosphate.
The molecule <smiles>OC(=O)\C=C(/CC(=O)C(O)=O)C(O)=O</smiles> is A 4-oxo derivative of but-1-ene-1,2,4-tricarboxylic acid with (E)-stereochemistry about the C=C bond. Its functional parent is but-1-ene-1,2,4-tricarboxylic acid. It is a conjugate acid of (1E)-4-oxobut-1-ene-1,2,4-tricarboxylate. It is also related to or classified as tricarboxylic acid.
The molecule <smiles>CC(=CCC1=CC2=C(C(=C1O)CC=C(C)C)O[C@@H]([C@H](C2=O)O)C3=CC(=C(C=C3)O)CC=C(C)C)C</smiles> is a trihydroxyflavanone that is (2S)-flavanone substituted by hydroxy groups at positions 3, 7 and 4' and prenyl groups at positions 6, 8 and 3'. Isolated from the roots of Lespedeza floribunda, it acts as a melanin synthesis inhibitor. It has a role as a metabolite and a melanin synthesis inhibitor. It is a member of dihydroflavonols, a trihydroxyflavanone, a secondary alpha-hydroxy ketone and a member of 4'-hydroxyflavanones. It derives from a (2S)-flavanone.
The molecule <smiles>COC1=C2C(=C(C3=C1OC=C3)O)C=CC(=O)O2</smiles> is a member of the class of psoralens that is xanthotoxin substituted by a hydroxy group at position 5. It has a role as a metabolite. It derives from a methoxsalen. It is a conjugate acid of a 5-hydroxyxanthotoxin(1-).
The molecule <smiles>[O-]C(=O)C[c-]1oc(=O)cc1C([O-])=O</smiles> is trianion of 2-(carboxymethyl)-5-oxo-2,5-dihydro-3-furoic acid arising from deprotonation of the two carboxy groups as well as removal of the acidic proton at C2; major species at pH 7.3. It is also related to or classified as dicarboxylic acid anion.
The molecule <smiles>C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@@H]1CN(C)CC4=CC=C(C=C4)C(F)(F)F)[C@H](C)CO</smiles> is N-[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-(4-morpholinyl)propanamide. Its functional parent is beta-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@H](C)CO)C)CN(C)C(=O)CCCN(C)C</smiles> is 4-(dimethylamino)-N-[[(3S,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-(propan-2-ylamino)methyl]amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbutanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1=CC2=C(C(=C1)Cl)NC=C2C3=C(NC(=C3C4=CNC5=C4C=CC=C5Cl)C(=O)O)C(=O)O</smiles> is a pyrrole-2,5-dicarboxylic acid having 7-chloroindol-3-yl groups at the 3- and 4-positions. It is a pyrroledicarboxylic acid and a chloroindole. It is a conjugate acid of a dichlorochromopyrrolate.
The molecule <smiles>N1C(=NC2=C(N=C(N2[C@@H]3O[C@@H]4COP(O[C@H]4[C@H]3O)(=O)[O-])[N+]([O-])=O)C1=O)N</smiles> is A 3',5'-cyclic purine nucleotide that is guanosine 3',5'-cyclic monophosphate(1-) in which the hydrogen at position 8 on the purine fragment has been replaced by a nitro group; major species at pH 7.3. Its functional parent is 3',5'-cyclic GMP(1-). It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>CC(=O)[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C)O</smiles> is a 17alpha-hydroxy steroid that is the 17alpha-hydroxy derivative of progesterone. It has a role as a metabolite, a progestin, a human metabolite and a mouse metabolite. It is a 17alpha-hydroxy steroid, a 17alpha-hydroxy-C21-steroid and a tertiary alpha-hydroxy ketone. It derives from a progesterone.
The molecule <smiles>C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC(=O)CC([O-])=O)[C@H](O)C[C@H]1O</smiles> is conjugate base of bkos#34. It is also related to or classified as organic molecular entity.
The molecule <smiles>CC(C)C1CCC(=C)C=C1</smiles> is one of a pair of phellandrene cyclic monoterpene double-bond isomers in which one double bond is exocyclic (cf. alpha-phellandrene, where both of them are endoocyclic). It has a role as a plant metabolite.
The molecule <smiles>C(C[C@H](C=O)N)[C@@H](CN)O</smiles> is a tetradeoxyhexose carrying amino substituents at positions 2 and 6 and deoxygenated at positions 2, 3, 4 and 6. It is an amino monosaccharide and a tetradeoxyhexose derivative.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)NCCCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CCC([O-])=O)NC(=O)[C@H](CC1=CNC2=C1C=CC=N2)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@@H](NC(=O)[C@H](CC([O-])=O)N(C)C(=O)[C@@H]1CC(=O)NCCCC[C@H](NC(C)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC([O-])=O)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N1)C(C)(C)C)C1CCCCC1)C([O-])=O)C([O-])=O</smiles> is A peptide anion resulting from the deprotonation of the five carboxy groups and protonation of the L-arginine nitrogen; Major species at pH 7.3. It is also related to or classified as peptide anion.
The molecule <smiles>O[13C](=O)[13CH2][15NH2]</smiles> is glycine-13C2,15N.   It is also related to or classified as glycine . It is also related to or classified as (13)C-modified compound, (15)N-modified compound.
The molecule <smiles>C1=CC(=CC=C1C(C#N)O)O</smiles> is a cyanohydrin that is obtained by the formal addition of hydrogen cyanide to the aldehyde group of 4-hydroxybenzaldehyde. It derives from a mandelonitrile.
The molecule <smiles>O[C@H]1[C@H](O)[C@@H](O)[C@H](OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@H]1O</smiles> is 1D-myo-inositol 3,4-bisphosphate. It has the role of mouse metabolite. It has the role of human metabolite. It is a conjugate acid of 1D-myo-inositol 3,4-biphosphate(4-). It is also related to or classified as myo-inositol bisphosphate.
The molecule <smiles>N1C(=NC2=C(N=C(N2[C@@H]3O[C@@H]4COP(O[C@H]4[C@H]3O)(=O)O)[N+]([O-])=O)C1=O)N</smiles> is A 3',5'-cyclic purine nucleotide that is guanosine 3',5'-cyclic monophosphate in which the hydrogen at position 8 on the purine fragment has been replaced by a nitro group. It has the role of Brassica napus metabolite. It has the role of biomarker. It has the role of signalling molecule. It has the role of human metabolite. Its functional parent is 3',5'-cyclic GMP. It is a conjugate acid of 8-nitroguanosine 3',5'-cyclic monophosphate(1-). It is also related to or classified as 3',5'-cyclic purine nucleotide, C-nitro compound.
The molecule <smiles>C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)O)O)CO)CO)O)O)O)O</smiles> is a trisaccharide consisting of two beta-D-galactopyranose residues and an alpha-D-glucopyranose residue joined in sequence by (1->4) glycosidic bonds. It derives from an alpha-lactose and a beta-D-galactopyranosyl-(1->4)-beta-D-galactopyranose.
The molecule <smiles>OC(=O)C[C@@H](N)C1=CC=C(O)C=C1</smiles> is (R)-3-Amino-3-(4-hydroxy-phenyl)-propionic acid. Its functional parent is beta-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)NC(=O)C)O[C@H]4[C@H]([C@H](O[C@H]([C@@H]4O)O[C@@H]5[C@H](O[C@H]([C@@H]([C@H]5O)NC(=O)C)O[C@H]6[C@H]([C@@H]([C@H](O[C@@H]6OC[C@@H]7[C@H]([C@@H]([C@@H]([C@@H](O7)O[C@@H]8[C@H](O[C@H]([C@@H]([C@H]8O)NC(=O)C)O[C@@H]9[C@H](OC([C@@H]([C@H]9O)NC(=O)C)O)CO)CO)O)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO[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)NC(=O)C)O)O)NC(=O)C)O)CO)O)O)CO)CO)O)CO)O)O)O)O</smiles> is a branched amino oligosaccharide that is a pentadecasaccharide derivative consisting of a linear trisaccharide of beta-D-mannose and two N-acetyl-beta-D-glucosamine residues all linked in sequence (1->4), to the mannosyl residue of which are linked linked (1->3) and (1->6) two N-acetyl-alpha-neuraminyl-(2->6)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl linear hexasaccharide units. It is an amino oligosaccharide and a glucosamine oligosaccharide.
The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC([C@H](C(NCCC(NCCSC(=O)CCCCC/C=C\CCCCCC)=O)=O)O)(C)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> is (Z)-tetradec-7-enoyl-CoA(4-). It is also related to or classified as monounsaturated fatty acyl-CoA(4-) . It is also related to or classified as long-chain fatty acyl-CoA(4-) .
The molecule <smiles>C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCC(=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 bkos#32-CoA. It is also related to or classified as organic molecular entity.
The molecule <smiles>C(CCCCCCCCCCC(=O)[O-])CCCCCCCCCC(=O)[O-]</smiles> is a dicarboxylic acid dianion obtained by deprotonation of both carboxy groups of docosanedioic acid; major species at pH 7.3. It is a conjugate base of a docosanedioic acid.
The molecule <smiles>O[C@@H]1[C@@]2([C@@]3([C@]([C@]4([C@@]([C@](CC4)([C@@H]([C@@]5(OC(=O)C(=C(C5)C)CO)[H])C)[H])(CC3)C)[H])(CC=C2C[C@@H](O[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O)CO)C1)[H])[H])C</smiles> is Physagulin D. It is also related to or classified as glycoside . It is also related to or classified as withanolide.
The molecule <smiles>C1CCC(C1)(C#CC2=CC=C(C=C2)[C@@H]3[C@H]4CN(CCCCN4[C@@H]3CO)C(=O)C5=CC(=CC=C5)F)O</smiles> is (3-fluorophenyl)-[(8S,9R,10S)-9-[4-[2-(1-hydroxycyclopentyl)ethynyl]phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C1=2C=3C(C(C1=CC(=CC2)OCCN(CC)CC)=O)=CC(=CC3)OCCN(CC)CC</smiles> is A member of the class of fluoren-9-ones that is 9H-fluoren-9-one which is substituted by a 2-(diethylamino)ethoxy group at positions 2 and 7. It is an interferon inducer and a selective alpha7 nicotinic acetylcholine receptor (alpha7 nAChR) agonist. Its hydrochloride salt is used as an antiviral drug. It has the role of antiviral agent. It has the role of antineoplastic agent. It has the role of interferon inducer. It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor. It has the role of nicotinic acetylcholine receptor agonist. It has the role of anti-inflammatory agent. It is also related to or classified as fluoren-9-ones, aromatic ether, diether, tertiary amino compound.
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC=C3)[C@H](C)CO)C)CN(C)C(=O)NC(C)C</smiles> is 1-[[(3R,9S,10S)-16-[[anilino(oxo)methyl]amino]-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-propan-2-ylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CCCCCCCC/C=C/C(=O)O)O)OC(=O)C2=CNC3=CC=CC=C32</smiles> is a 4-O-(1H-indol-3-ylcarbonyl)ascaroside derived from (2E,12R)-12-hydroxytridec-2-enoic acid. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a 4-O-(1H-indol-3-ylcarbonyl)ascaroside, an alpha,beta-unsaturated monocarboxylic acid and an (omega-1)-hydroxy fatty acid ascaroside. It derives from an ascr#21 and a (2E,12R)-12-hydroxytridec-2-enoic acid.
The molecule <smiles>OC(=O)C1CCCC=N1</smiles> is A tetrahydropyridine that is 2,3,4,5-tetrahydropyridine having a carboxy group at the 2-position. It has the role of mammalian metabolite. It is a conjugate acid of 1-piperideine-6-carboxylate. It is also related to or classified as monocarboxylic acid, tetrahydropyridine.
The molecule <smiles>C(=O)(C(NC(N)=N)C)O</smiles> is 2-guanidinopropionic acid. It has the role of Brassica napus metabolite. It is also related to or classified as alanine derivative, guanidines.
The molecule <smiles>C[C@H](CCC[C@H](C)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)[C@H]4CC[C@@H]5[C@@]4(CC[C@H]6[C@H]5CC=C7[C@@]6(CC[C@@H](C7)O)C)C</smiles> is a cholestenoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (25S)-3beta-hydroxy-5-cholesten-26-oic acid. It derives from a (25S)-cholestenoic acid. It is a conjugate acid of a (25S)-3beta-hydroxy-5-cholesten-26-oyl-CoA(4-).
The molecule <smiles>S(CCC(NC(=O)CC[C@H]([C@@]1([C@@]2([C@]([C@]3([C@@]([C@@]4([C@](C[C@H]3O)(C[C@H](O)CC4)[H])C)(CC2)[H])[H])(CC1)[H])C)[H])C)C(O)=O)C</smiles> is Methionine conjugated chenodeoxycholic acid. It is also related to or classified as bile acid glycine conjugate.
The molecule <smiles>CCCCCCCCC1=CC=C(CC[C@@](N)(CO)COC)C=C1</smiles> is A 2-amino-2-(methoxymethyl)-4-(4-octylphenyl)butan-1-ol that has R-configuration. It is a sphingosine kinase-2 inhibitor. It has the role of EC 2.7.1.91 (sphingosine kinase) inhibitor. It is also related to or classified as 2-amino-2-(methoxymethyl)-4-(4-octylphenyl)butan-1-ol .
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[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)CO)O)O[C@@]3(C[C@@H]([C@H]([C@@H](O3)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O</smiles> is a sialotriaosylceramide consisting of beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glc attached to the primary hydroxy function of ceramide(d18:1/18:0). It has a role as a mouse metabolite. It derives from an octadecanoic acid. It is a conjugate acid of an alpha-Neu5Ac-(2->3)-beta-Gal-(1->4)-beta-Glc-(1<->1')-Cer(d18:1/18:0)(1-).
The molecule <smiles>[H]C(=O)[C@]1(C)CCC[C@]2(C)[C@@]3([H])CC[C@@](C)(CC3=CC[C@@]12[H])C=C</smiles> is isopimara-7,15-dienal. It is also related to or classified as diterpenoid . It is also related to or classified as carbotricyclic compound.
The molecule <smiles>C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCC(=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 bkos#32. It is also related to or classified as organic molecular entity.
The molecule <smiles>CCCCCCCCCCCCCCC(C(=O)[O-])O</smiles> is a hydroxy fatty acid anion that is the conjugate base of 2-hydroxypalmitic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a human metabolite. It is a 2-hydroxy fatty acid anion 16:0 and a long-chain fatty acid anion. It derives from a hexadecanoate. It is a conjugate base of a 2-hydroxyhexadecanoic acid.
The molecule <smiles>C1(C(C(C(C(C1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O</smiles> is a myo-inositol hexakisphosphate in which each hydroxy group of myo-inositol is monophosphorylated. It has a role as an iron chelator, an antineoplastic agent, a signalling molecule, an Escherichia coli metabolite, a mouse metabolite and a cofactor. It is a conjugate acid of a myo-inositol hexakisphosphate(12-).
The molecule <smiles>C[C+]=N[O-]</smiles> is the nitrile oxide resulting from the oxidation of the nitrogen atom of acetonitrile. It derives from an acetonitrile.
The molecule <smiles>O=C(NC1=NC=C(S1)SCC2=NC=C(O2)C(C)(C)C)C3CCN(CC3)C(CN(C)C)=O</smiles> is A secondary carboxamide resulting from the formal condensation of the carboxy group of 1-(N,N-dimethylglycyl)piperidine-4-carboxylic acid with the amino group of 5-{[(5-tert-butyl-1,3-oxazol-2-yl)methyl]sulfanyl}-1,3-thiazol-2-amine. It is a CDKL5 and CDK16 kinase inhibitor. It has the role of EC 2.7.11.22 (cyclin-dependent kinase) inhibitor. It is also related to or classified as secondary carboxamide . It is also related to or classified as organic sulfide . It is also related to or classified as 1,3-thiazoles, 1,3-oxazoles, N-acylpiperidine, tertiary amino compound.
The molecule <smiles>[Cl-].CC(C)[NH2+]C[C@@H](O)COc1ccc(CCOCC2CC2)cc1</smiles> is the hydrochloride salt of (R)-betaxolol. It is also related to or classified as betaxolol hydrochloride .
The molecule <smiles>C(CC[NH3+])C[C@@H](C(=O)O)[NH3+]</smiles> is the L-enantiomer of lysinium(2+). It has a role as an Escherichia coli metabolite, a Saccharomyces cerevisiae metabolite and a plant metabolite. It is a conjugate acid of a L-lysinium(1+). It is an enantiomer of a D-lysinium(2+).
The molecule <smiles>C(CCCCC(=O)O)CCCCC(=O)O</smiles> is an alpha,omega-dicarboxylic acid that is nonane with two carboxylic acid groups at positions C-1 and C-9. It has a role as a metabolite. It is a conjugate acid of an undecanedioic acid anion.
The molecule <smiles>O1[C@@H](O[C@@H]([C@H](O)[C@H](O)CO)[C@@H](O)CO)[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO</smiles> is A glycosyl glycoside consisting of a beta-D-glucopyranose residue and a D-glucitol residue joined in sequence by a (1->3) glycosidic bond. Its functional parent is beta-D-glucose. Its functional parent is D-glucitol. It is also related to or classified as glycosyl glycoside.
The molecule <smiles>CCCN1C[C@H]([C@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)C3=CC=C(C=C3)F)OC[C@H]1C)C)OC)C</smiles> is 4-fluoro-N-[(5R,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-propyl-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>ClC1=CN=C(N[C@]2(CN(C(C3=CC=C(NC(/C=C/CN(C)C)=O)C=C3)=O)CCC2)[H])N=C1C4=CNC5=C4C=CC=C5</smiles> is A member of the class of indoles that is 5-chloro-4-(1H-indol-3-yl)-N-[(3R)-piperidin-3-yl]pyrimidin-2-amine in which the piperidine NH group is substituted by a 4-{[(2E)-4-(dimethylamino)but-2-enoyl]amino}benzoyl group. It is a first-in-class CDK12 and CDK13 covalent kinase inhibitor with IC50 of 158 nM and 69 nM, respectively. It has the role of antineoplastic agent. It has the role of apoptosis inducer. It has the role of EC 2.7.11.22 (cyclin-dependent kinase) inhibitor. It is also related to or classified as secondary carboxamide .  It is also related to or classified as organochlorine compound .    It is also related to or classified as enamide . It is also related to or classified as indoles, aminopyrimidine, N-acylpiperidine, secondary amino compound.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC[C@H]([C@@H](CCCCCCCCCCCCCCCCCCCC1CC1CCCCCCCCCCC2CC2CCCCCCCCCCCCCCCCCCC)O)C(=O)O</smiles> is a C81 alpha-mycolic acid having a C55 meromycolic chain with two cis cyclopropyl functions and a saturated C26 alpha-branch. It is produced by Mycobacterium tuberculosis H37Ra. It has a role as a bacterial metabolite. It is a mycolic acid and a hydroxy fatty acid. It is a conjugate acid of a (2R)-2-[(1R)-1-hydroxy-20-{2-[10-(2-nonadecylcyclopropyl)decyl]cyclopropyl}icosyl]hexacosanoate.
The molecule <smiles>C(CCN)CCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C(=O)O)O[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O)O)O)O</smiles> is a beta-D-glucoside that is the 5-aminopentyl glycoside of a tetrasaccharide consisting of beta-D-glucosyl, alpha-D-glucosyl, beta-D-glucuronosyl and alpha-D-galactosyl residues linked sequentially (1->4). It is a beta-D-glucoside and a tetrasaccharide derivative.