The molecule <smiles>OC(=O)C[C@@H](N)CC=1C=2C(NC1)=CC=CC2</smiles> <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> <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> <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> <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> <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 is A trimethoxyflavone that is 6-hydroxyluteolin in which the phenolic hydogens at positions 4', 6 and 7 have been replaced by methyl groups.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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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.


The molecule <smiles>OC(C([O-])=O)c1ccc(O)cc1</smiles> <smiles>OC(C([O-])=O)c1ccc(O)cc1</smiles> is A 2-hydroxycarboxylate that is obtained by removal of a proton from the carboxylic acid group of 4-hydroxymandelic acid. Its functional parent is mandelate . It is also related to or classified as phenols  . It is also related to or classified as 2-hydroxy carboxylate  .


The molecule <smiles>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)CN(C)CC3=CC=C(C=C3)OC</smiles> <smiles>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)CN(C)CC3=CC=C(C=C3)OC</smiles> is N-[(3R,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3,10-dimethyl-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 <smiles>OC(C#N)c1ccc(O)cc1</smiles> <smiles>OC(C#N)c1ccc(O)cc1</smiles> is A cyanohydrin that is obtained by the formal addition of hydrogen cyanide to the aldehyde group of 4-hydroxybenzaldehyde. Its functional parent is mandelonitrile . It is also related to or classified as phenols  .


The molecule <smiles>COC1=CC2=C(NC3=C2C4=C(C(NC4=O)=O)C5=C3NC6=C5C=C(OC)C=C6)C=C1</smiles> <smiles>COC1=CC2=C(NC3=C2C4=C(C(NC4=O)=O)C5=C3NC6=C5C=C(OC)C=C6)C=C1</smiles> is an indolocarbazole compound having methoxy groups at positions 3 and 9 and an additional fused pyrrolidine-2,5-dione ring. It is an inhibitor of BRSK2 kinase, PDGF-dependent receptor autophosphorylation and cell proliferation. It has the role of EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor . It is also related to or classified as aromatic ether , organic heterohexacyclic compound , indolocarbazole .


The molecule <smiles>C1=CC=C(C(=C1)C(=O)O[C@@H]2[C@H](O[C@H]([C@@H]2O)N3C=NC4=C(N=CN=C43)N)COP(=O)(O)O)O</smiles> is an adenosine 5'-monophosphate having a salicyl group at the 3'-position; intermediate in mycobactin biosynthesis. It is an adenosine 5'-phosphate and a purine ribonucleoside 5'-monophosphate. It derives from an adenosine. It is a conjugate acid of a 3'-O-salicyl-AMP(2-).


The molecule <smiles>[O-]S(=O)(=O)c1cc(Cl)ccc1Oc1ccc(Cl)cc1NC(=O)Nc1ccc(Cl)c(Cl)c1</smiles> <smiles>[O-]S(=O)(=O)c1cc(Cl)ccc1Oc1ccc(Cl)cc1NC(=O)Nc1ccc(Cl)c(Cl)c1</smiles> is conjugate base of sulcofuron. It is also related to or classified as organosulfonate oxoanion  .


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)CC3=CC=CC=C3</smiles> <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)CC3=CC=CC=C3</smiles> is 1-[(3S,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(phenylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-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>[H][C@@]1(O[C@H](OC[C@H](O)[C@@]2([H])O[C@H](O)[C@@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2OP(O)(O)=O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@@H](O)CO</smiles> <smiles>[H][C@@]1(O[C@H](OC[C@H](O)[C@@]2([H])O[C@H](O)[C@@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2OP(O)(O)=O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@@H](O)CO</smiles> is A trisaccharide derivative and oligosaccharide phosphate comprised of one alpha-D-glucopyranosyl and two L-glycero-alpha-D-manno-heptopyranosyl residues.  The sequence is present in enterobacterial lipopolysaccharide from all E. coli, Salmonella and Shigella. It is also related to or classified as oligosaccharide phosphate , trisaccharide derivative .


The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@@H]1OC)C)C)CC3=CC=CC=C3F</smiles> <smiles>C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@@H]1OC)C)C)CC3=CC=CC=C3F</smiles> is N-[(5R,6S,9S)-8-[(2-fluorophenyl)methyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-methoxyacetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C(CC(=O)[O-])C(=O)O</smiles> is a dicarboxylic acid monoanion resulting from the removal of a proton from one of the carboxy groups of succinic acid. It has a role as a fundamental metabolite. It is a dicarboxylic acid monoanion and a succinate. It is a conjugate base of a succinic acid. It is a conjugate acid of a succinate(2-).


The molecule <smiles>CC[C@H](C)C(=O)O[C@H]1CCC=C2[C@H]1[C@H]([C@H](C=C2)C)CC[C@@H]3C[C@H](CCO3)O</smiles> <smiles>CC[C@H](C)C(=O)O[C@H]1CCC=C2[C@H]1[C@H]([C@H](C=C2)C)CC[C@@H]3C[C@H](CCO3)O</smiles> is (2S)-2-methylbutanoic acid [(1S,7S,8S,8aR)-8-[2-[(2R,4S)-4-hydroxy-2-oxanyl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] ester. It is also related to or classified as fatty acid ester  .


The molecule <smiles>C[C@@H](C(=O)NCC(=O)O)NC(=O)[C@H](CC1=CNC2=CC=CC=C21)N</smiles> is a tripeptide composed of L-tryptophan, L-alanine, and glycine joined by peptide linkages. It has a role as a metabolite. It derives from a L-alanine, a L-tryptophan and a glycine.


The molecule <smiles>CC1=CC=CC(C2=NC3=CC=CC=C3C(NC4=CC=NC=C4)=N2)=N1</smiles> <smiles>CC1=CC=CC(C2=NC3=CC=CC=C3C(NC4=CC=NC=C4)=N2)=N1</smiles> is A member of the class of quinazolines that is quinazoline which is substituted at positions 2 and 4 by 6-methylpyridin-2-yl and pyridin-4-ylnitrilo groups, respectively. It is an ALK5 and PKN3 kinase inhibitor. It has the role of EC 2.7.11.30 (receptor protein serine/threonine kinase) inhibitor . It has the role of EC 2.7.11.13 (protein kinase C) inhibitor . It is also related to or classified as methylpyridines , aromatic amine , quinazolines , secondary amino compound , pyridines .


The molecule <smiles>CCS(=O)(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@@H]([C@@H](CN(C2=O)C)OC)C)CC3=NC=CS3)C</smiles> <smiles>CCS(=O)(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@@H]([C@@H](CN(C2=O)C)OC)C)CC3=NC=CS3)C</smiles> is N-[(4R,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-thiazolylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]ethanesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1C(=O)N=C(S1)C2=NC3=C(S2)C=C(C=C3)O</smiles> is a Photinus luciferin. It has a role as a member of oxidized luciferins. It is a conjugate acid of an oxidized Photinus luciferin(1-).


The molecule <smiles>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)[NH3+])O)O)[NH3+])O)O</smiles> is an organic cation obtained by protonation of the two amino groups of 3,3'-neotrehalosadiamine. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a 3,3'-neotrehalosadiamine.


The molecule <smiles>NNc1ccc(CO)cc1</smiles> <smiles>NNc1ccc(CO)cc1</smiles> is A member of the class of  phenylhydrazines that is phenylhydrazine substituted by a hydroxymethyl group at position 4. It is also related to or classified as benzyl alcohols , phenylhydrazines .


The molecule <smiles>O[C@@H]1C=CC=C(CCC(O)=O)[C@@H]1O</smiles> <smiles>O[C@@H]1C=CC=C(CCC(O)=O)[C@@H]1O</smiles> is 3-[(5R,6S)-5,6-dihydroxycyclohexa-1,3-dienyl]propanoic acid. It is a conjugate acid of 3-[(5R,6S)-5,6-dihydroxycyclohexa-1,3-dienyl]propanoate . It is also related to or classified as 3-(cis-5,6-dihydroxycyclohexa-1,3-dienyl)propanoic acid .


The molecule <smiles>CCOC(=O)C1=CC=C(C=C1)N1NC(=O)\C(=C\C2=CC=C(O2)[N+]([O-])=O)C1=O</smiles> <smiles>CCOC(=O)C1=CC=C(C=C1)N1NC(=O)\C(=C\C2=CC=C(O2)[N+]([O-])=O)C1=O</smiles> is A PYR-41 that has (Z)-configuration. It is also related to or classified as PYR-41  .


The molecule <smiles>O=C(C1=CC=C(NC2=NC3=CC=C(C4=CC=NC=C4)C=C3C=N2)C=C1)NCCOC</smiles> <smiles>O=C(C1=CC=C(NC2=NC3=CC=C(C4=CC=NC=C4)C=C3C=N2)C=C1)NCCOC</smiles> is A member of the class of quinazolines that is quinazoline which is substituted by a {4-[(2-methoxyethyl)carbamoyl]phenyl}nitrilo group and a pyridin-4-yl group at positions 2 and 6, respectively. It is a B-Raf and MKNK2 kinase inhibitor. It has the role of antineoplastic agent . It has the role of EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor . It has the role of B-Raf inhibitor .  It is also related to or classified as ether  . It is also related to or classified as benzamides , pyridines , quinazolines , secondary amino compound .


The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)CC3=CC=C(C=C3)F</smiles> <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)CC3=CC=C(C=C3)F</smiles> is N-[(4R,7R,8R)-5-[(4-fluorophenyl)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. 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]2C[N+]3=CCC4=C([C@@H]3C[C@@H]2C(=CO1)C(=O)OC)NC5=CC=CC=C45</smiles> is major species at pH 7.3 It is a carboxylic ester, an iminium betaine, an indole alkaloid and a member of quinolizines.


The molecule <smiles>CCN(CC)/[N+](=N/O)/[O-]</smiles> is a nitroso compound that is triazane in which the the nitrogen at position 1 is substituted by two ethyl groups, that at position 2 is substituted by a hydroxy group, and that at position 3 is substituted by an oxo group. It has a role as a nitric oxide donor. It is a nitroso compound and a tertiary amino compound. It is a conjugate acid of a NONOate(1-).


The molecule <smiles>O=C(OCCC1=CC=C(O)C=C1)CC</smiles> <smiles>O=C(OCCC1=CC=C(O)C=C1)CC</smiles> is Tyrosol propionate. It is also related to or classified as alcohol  . It is also related to or classified as phenols  .


The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)S(=O)(=O)C3=C(ON=C3C)C</smiles> <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)S(=O)(=O)C3=C(ON=C3C)C</smiles> is N-[[(3S,9S,10S)-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,3,5-trimethyl-4-isoxazolesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[H][C@@]1(CC2CCN(CC2)Cc2ccccc2)Cc2cc(OC)c(OC)cc2C1=O</smiles> <smiles>[H][C@@]1(CC2CCN(CC2)Cc2ccccc2)Cc2cc(OC)c(OC)cc2C1=O</smiles> is A 2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxyindan-1-one that has R configuration. It is also related to or classified as 2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxyindan-1-one  .


The molecule <smiles>CCOC1=NN2N=CC(C3=CC=NC(NC4=CC(OC)=CC=C4)=N3)=C2C=C1</smiles> <smiles>CCOC1=NN2N=CC(C3=CC=NC(NC4=CC(OC)=CC=C4)=N3)=C2C=C1</smiles> is A pyrazolopyridazine that is pyrazolo[1,5-b]pyridazine which is substituted by a 2-(3-methoxyanilino)pyrimidin-4-yl group at position 3 and by an ethoxy group at position 6. It is a CLK4 kinase inhibitor. It has the role of EC 2.7.12.* [dual-specificity kinases (those acting on Ser/Thr and Tyr residues)] inhibitor . It is also related to or classified as aromatic ether , pyrimidines , pyrazolopyridazine , substituted aniline , secondary amino compound .


The molecule <smiles>C1=C(NC=N1)C[C@@H](C(=O)[O-])O</smiles> is the conjugate base of (S)-3-(imidazol-5-yl)lactic acid; major species at pH 7.3. It is a conjugate base of a (S)-3-(imidazol-5-yl)lactic acid.


The molecule <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</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of oscr#13. It derives from an oscr#13. It is a conjugate acid of an oscr#13-CoA(4-).


The molecule <smiles>C[C@H](C(=O)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCNC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(=O)N)NC(=O)[C@H](CC2=CC=C(C=C2)O)N(C)C(=O)[C@H](CO)NC(=O)[C@@H](CC3=CN=CC=C3)NC(=O)[C@@H](CC4=CC=C(C=C4)Cl)NC(=O)[C@@H](CC5=CC6=CC=CC=C6C=C5)NC(=O)C</smiles> is a polypeptide compound composed of ten natural and non-natural amino acid resiudes in a linear sequence. It has a role as a hormone antagonist and an antineoplastic agent.


The molecule <smiles>O=C(N)[C@@H](/N=[N+](\[O-])/CCCCCCCC)COC</smiles> <smiles>O=C(N)[C@@H](/N=[N+](\[O-])/CCCCCCCC)COC</smiles> is Elaiomycin H. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C=1C=C(C=C2C1C(=O)N(C)CC3=NN(C(=C3C=4C=NC(=C(O[C@@H]2C)C4)N)C#N)C)F</smiles> <smiles>C=1C=C(C=C2C1C(=O)N(C)CC3=NN(C(=C3C=4C=NC(=C(O[C@@H]2C)C4)N)C#N)C)F</smiles> is A cyclic ether that is 16,17-dihydro-2H-8,4-(metheno)pyrazolo[4,3-h][2,5,11]benzoxadiazacyclotetradecin-15(10H)-one substituted by methyl groups at positions 2 and 10R, and by cyano, amino and fluoro groups at positions 3, 7 and 12 respectively. It is a small molecule inhibitor of ALK and ROS1 kinase developed by Pfizer for the treatment of ALK-positive non-small cell lung cancer. It has the role of antineoplastic agent . It has the role of EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor . It is also related to or classified as nitrile  .        It is also related to or classified as monofluorobenzenes  . It is also related to or classified as benzamides , pyrazoles , aromatic ether , cyclic ether , organic heterotetracyclic compound , aminopyridine , azamacrocycle .


The molecule <smiles>C1[C@@H](C=C[C@@H]1N2C=NC3=C2N=C(NC3=O)N)CO</smiles> is the (active) (-)-enantiomer of the carbocyclic analogue of 2',3'-dideoxy-2',3'-didehydroguanosine. It has a role as a HIV-1 reverse transcriptase inhibitor.


The molecule <smiles>C1=CC(=C(C=C1C[C@@H](C(=O)[O-])[NH3+])I)O</smiles> is zwitterionic form of 3-iodo-L-tyrosine having an anionic carboxy group and a protonated amino group; major species at pH 7.3. It is a tautomer of a 3-iodo-L-tyrosine.


The molecule <smiles>O([C@@H]1[C@H](O)[C@@H](O)C(O[C@@H]1CO)O)[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@@H]2O)CO</smiles> <smiles>O([C@@H]1[C@H](O)[C@@H](O)C(O[C@@H]1CO)O)[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@@H]2O)CO</smiles> is A glycosylgalactose consisting of alpha-D-mannopyranose and D-galactopyranose residues joined in sequence by a (1->4) glycosidic bond. Its functional parent is alpha-D-mannose . Its functional parent is D-galactopyranose . It is also related to or classified as glycosylgalactose .


The molecule <smiles>O=C(C)C=1C=CC2=C(C1)/C(=C(/CC)\NN(C)C)/C(N2)=O</smiles> <smiles>O=C(C)C=1C=CC2=C(C1)/C(=C(/CC)\NN(C)C)/C(N2)=O</smiles> is A member of the class of oxindoles that is 5-acetyl-3-methylidene-1,3-dihydro-2H-indol-2-one in which one of the hydrogens of the methylidene group is substituted by a 2,2-dimethylhydrazinyl group and the other hydrogen is substituted by an ethyl group. It is a DYRK1B kinase inhibitor. It has the role of EC 2.7.12.* [dual-specificity kinases (those acting on Ser/Thr and Tyr residues)] inhibitor . It is also related to or classified as hydrazines  . It is also related to or classified as oxindoles , methyl ketone , aromatic ketone .


The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)CC3=CN=CC=C3</smiles> <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)CC3=CN=CC=C3</smiles> is N-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(3-pyridinylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>OC[C@H]1OC(O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1OC(O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O</smiles> is A tetrasaccharide comprising four mannosyl residues joined by alpha(1->2) linkages. It has the role of epitope . It is also related to or classified as mannotetraose , (1->2)-alpha-D-mannooligosaccharide .


The molecule <smiles>CCCCCCC(CCCCCCCCCCC1=CC(=CC(=O)O1)O)O</smiles> is a 6-alkyl-4-hydroxy-2H-pyran-2-one that is 4-hydroxy-2H-pyran-2-one in which the hydrogen at position 6 is replaced by an 11-hydroxyheptadecyl group. It is a 6-alkyl-4-hydroxy-2H-pyran-2-one and a secondary alcohol.


The molecule <smiles>CC1=C(C=CC(=C1)C2=CC(=C(C=C2)N=NC3=C(C4=C(C=C3)C(=CC(=C4N)S(=O)(=O)[O-])S(=O)(=O)[O-])O)C)N=NC5=C(C6=C(C=C5)C(=CC(=C6N)S(=O)(=O)[O-])S(=O)(=O)[O-])O</smiles> is an organosulfonate oxoanion obtained by deprotonation of the four sulfo groups of 6,6'-{(3,3'-dimethyl[1,1'-biphenyl]-4,4'-diyl)bis[diazene-2,1-diyl]}bis(4-amino-5-hydroxynaphthalene-1,3-disulfonic acid). It is a conjugate base of an Evans blue free acid.


The molecule <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H](CO)[C@@H](O)[C@]1([H])O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@@H]1[C@@H](O)[C@@H](O[C@H](CO)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H]1NC(C)=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)O[C@@H]1CO)C(O)=O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H](CO)[C@@H](O)[C@]1([H])O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@@H]1[C@@H](O)[C@@H](O[C@H](CO)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H]1NC(C)=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)O[C@@H]1CO)C(O)=O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> is A branched amino hexasaccharide comprising a beta-D-galactosyl-(1->4)-beta-D-glucose disaccharide, the galactosyl residue of which carries beta-D-galactosyl-(1->3)-N-acetyl-beta-D-galactosaminyl and N-acetyl-alpha-neuraminyl-(2->8)-N-acetyl-alpha-neuraminyl disaccharide units through (2->4) and (2->3) linkages respectively. It is the carbohydrate portion of ganglioside GD1b. It is also related to or classified as amino hexasaccharide .


The molecule <smiles>O=C(N/C=C/C(=O)N)/C=N\O</smiles> <smiles>O=C(N/C=C/C(=O)N)/C=N\O</smiles> is 3-(oximinoacetamido)acrylamide. Its functional parent is acrylic acid . It is also related to or classified as olefinic compound .


The molecule <smiles>O1[C@@H](OC[C@H]2OC(O)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]1CO</smiles> <smiles>O1[C@@H](OC[C@H]2OC(O)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]1CO</smiles> is A glycosylmannose consisting of a beta-D-galactopyranose residue and a D-mannopyranose residue joined in sequence by a (1->6) glycosidic bond. Its functional parent is beta-D-galactose . Its functional parent is D-mannopyranose . It is also related to or classified as glycosylmannose .


The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)S(=O)(=O)C3=CC=CS3</smiles> <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)S(=O)(=O)C3=CC=CS3</smiles> is N-[[(3S,9S,10S)-16-(dimethylamino)-12-[(2S)-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-methyl-2-thiophenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CN(C1=CC=C(NC2=NC3=C(C#N)C=NN3C(NC4CC4)=C2)C=C1NC(C)=O)CCN</smiles> <smiles>CN(C1=CC=C(NC2=NC3=C(C#N)C=NN3C(NC4CC4)=C2)C=C1NC(C)=O)CCN</smiles> is A pyrazolopyrimidine that is pyrazolo[1,5-a]pyrimidine which is substituted at positions 3, 5, and 7 by cyano, {3-acetamido-4-[(2-aminoethyl)(methyl)amino]phenyl}nitrilo and cyclopropylnitrilo groups, respectively. It is a DYRK2 and CSNK2A2 kinase inhibitor. It has the role of antineoplastic agent . It has the role of EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor . It has the role of EC 2.7.12.* [dual-specificity kinases (those acting on Ser/Thr and Tyr residues)] inhibitor . It is also related to or classified as nitrile  . It is also related to or classified as acetamides , pyrazolopyrimidine , substituted aniline , secondary amino compound , tertiary amino compound , cyclopropanes .


The molecule <smiles>OC(=O)Cc1ccc(O)cc1</smiles> <smiles>OC(=O)Cc1ccc(O)cc1</smiles> is A monocarboxylic acid that is acetic acid in which one of the methyl hydrogens is substituted by a 4-hydroxyphenyl group. It has the role of mouse metabolite . It has the role of plant metabolite . It has the role of fungal metabolite . It has the role of human metabolite . Its functional parent is acetic acid . It is a conjugate acid of 4-hydroxyphenylacetate .  It is also related to or classified as phenols  . It is also related to or classified as monocarboxylic acid .


The molecule <smiles>[Cl-].CC(C)[NH2+]C[C@H](O)COc1ccc(CCOCC2CC2)cc1</smiles> <smiles>[Cl-].CC(C)[NH2+]C[C@H](O)COc1ccc(CCOCC2CC2)cc1</smiles> is the hydrochloride salt of (S)-betaxolol. It is also related to or classified as betaxolol hydrochloride  .


The molecule <smiles>C1=CC(=CC=C1[N+](=O)[O-])O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)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)C(=O)O)O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)NS(=O)(=O)O)O)O)O)NS(=O)(=O)O)O)O</smiles> is an amino tetrasaccharide consisting of alpha-D-GlcNS-(1->4)-beta-D-GlcA-(1->4)-alpha-D-GlcNS-(1->4)-beta-D-GlcA in which the hydrogen attached to the anomeric oxygen is replaced by a 4-nitrophenyl group. It is a glycoside, a carbohydrate acid derivative, an amino tetrasaccharide and a C-nitro compound.


The molecule <smiles>C1CCC(CC1)C(=O)[O-]</smiles> is a monocarboxylic acid anion that is the conjugate base of cyclohexanecarboxylic acid. It is a conjugate base of a cyclohexanecarboxylic acid.


The molecule <smiles>O=C1N[C@H](C(=O)N[C@H]1CC=2C=3C(NC2)=CC=CC3)C</smiles> <smiles>O=C1N[C@H](C(=O)N[C@H]1CC=2C=3C(NC2)=CC=CC3)C</smiles> is the L-tryptophan-L-alanine cyclic dipeptide is a structural moiety containing an indole diketopiperazine (DKP) scaffold. It is also related to or classified as 2,5-diketopiperazines  .  It is also related to or classified as dipeptide  . It is also related to or classified as homodetic cyclic peptide .


The molecule <smiles>C[C@H]1CN[C@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C</smiles> <smiles>C[C@H]1CN[C@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C</smiles> is 1-[(5S,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-phenylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>NC(Cc1ccc(cc1)[N+]([O-])=O)C(O)=O</smiles> <smiles>NC(Cc1ccc(cc1)[N+]([O-])=O)C(O)=O</smiles> is 4-nitrophenylalanine. Its functional parent is phenylalanine . It is also related to or classified as C-nitro compound .


The molecule <smiles>O=C1NCCC12CCN(CC2)C3=C(C4=CC=C(C5=CN(C)N=C5)C=C4)C=NC=C3Cl</smiles> <smiles>O=C1NCCC12CCN(CC2)C3=C(C4=CC=C(C5=CN(C)N=C5)C=C4)C=NC=C3Cl</smiles> is A chloropyridine that is 3-chloropyridine substituted by a 1-oxo-2,8-diazaspiro[4.5]decan-8-yl group and a 4-(1-methyl-1H-pyrazol-4-yl)phenyl group at positions 4 and 5, respectively. It is an orally bioavailable inhibitor of Wnt signaling (IC50 = 5 nM) and a potent and selective chemical probe for cyclin-dependent kinases CDK8 and CDK19. It has the role of antineoplastic agent . It has the role of Wnt signalling inhibitor . It has the role of EC 2.7.11.22 (cyclin-dependent kinase) inhibitor . It is also related to or classified as pyrazoles , azaspiro compound , chloropyridine .


The molecule <smiles>Oc1ccc(CC#N)cc1</smiles> <smiles>Oc1ccc(CC#N)cc1</smiles> is A hydroxynitrile that is phenylacetonitrile substituted by a hydroxy group at position 4. It has the role of plant metabolite . It is also related to or classified as hydroxynitrile .


The molecule <smiles>CCCN1C[C@H]([C@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3=CC(=CC=C3)F)OC[C@@H]1C)C)OC)C</smiles> <smiles>CCCN1C[C@H]([C@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3=CC(=CC=C3)F)OC[C@@H]1C)C)OC)C</smiles> is 3-fluoro-N-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-propyl-2-oxa-5,10-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>C[C@@]1(C([C@H](CO1)O)(O)O)O</smiles> is a tetrahydroxytetrahydrofuran in which the hydroxy groups are located at positions 2, 3, 4, and 4 and which is substituted by a methyl group at position 2 (the 2R,4S diastereoisomer). It has a role as an autoinducer. It is a tetrahydroxytetrahydrofuran, a ketone hydrate, a tetrol and a cyclic ketal.


The molecule <smiles>C1[C@H]([C@H](OC2=C1C(=CC(=C2)O)OC(=O)C3=CC(=C(C(=C3)O)O)O)C4=CC(=C(C=C4)O)O)O</smiles> is a gallate ester resulting from the formal condensation of gallic acid with 5-hydroxy group of (-)-epicatechin. Isolated from Orostachys japonica, it acts as an inhibitor of the enzyme mu-calpain (EC 3.4.22.52). It has a role as an EC 3.4.22.52 (calpain-1) inhibitor and a plant metabolite. It is a catechin and a gallate ester. It derives from a (-)-epicatechin.


The molecule <smiles>[H]C(=O)[C@@H](O)[C@H](O)COP(O)(O)=O</smiles> <smiles>[H]C(=O)[C@@H](O)[C@H](O)COP(O)(O)=O</smiles> is D-threose 4-phosphate. Its functional parent is D-threose . It is also related to or classified as threose phosphate .


The molecule <smiles>O=C(C1CCOCC1)NC2=NC=C(SCC3=NC=C(C(C)(C)C)O3)S2</smiles> <smiles>O=C(C1CCOCC1)NC2=NC=C(SCC3=NC=C(C(C)(C)C)O3)S2</smiles> is A secondary carboxamide resulting from the formal condensation of the carboxy group of tetrahydro-2H-pyran-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 CDK18 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 , oxanes .


The molecule <smiles>C=1NC=C(CC(O)=O)N1</smiles> <smiles>C=1NC=C(CC(O)=O)N1</smiles> is A monocarboxylic acid that is acetic acid in which one of the methyl hydrogens has been replaced by an imidazol-4-yl group. It has the role of mouse metabolite . Its functional parent is acetic acid . It is a conjugate acid of imidazol-4-ylacetate . It is also related to or classified as imidazoles , monocarboxylic acid .


The molecule <smiles>CSCC[C@@H](C(=O)[O-])NC(=O)CC[C@@H](C(=O)[O-])[NH3+]</smiles> is a peptide anion obtained by deprotonation of both carboxy groups and protonation of the glutamyl amino group of gamma-Glu-Met. Major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a gamma-Glu-Met.


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)[C@@H](CCCCCCCCCCCCCCC)O</smiles> is a anionic ceramide phosphoinositol compound having a hexacosanoyl group attached to the ceramide nitrogen and no hydroxylation at C-4 of the long-chain base or at C-2 or C-3 of the very-long-chain fatty acid. Major species at pH 7.3 It is an inositol phosphodihydroceramide(1-) and an Ins-1-P-Cer-A 44:0(1-). It is a conjugate base of an Ins-1-P-Cer(d18:0/26:0).


The molecule <smiles>COC(=O)C(CC1=CC2C(CC(NC2C=C1)c1c(Cl)cccc1Cl)Sc1ccccc1)NC(=O)OC(C)(C)C</smiles> <smiles>COC(=O)C(CC1=CC2C(CC(NC2C=C1)c1c(Cl)cccc1Cl)Sc1ccccc1)NC(=O)OC(C)(C)C</smiles> is A non-proteinogenic amino acid derivative that is methyl alaninate substituted by a tert-butoxycarbonyl group at the N and a 2-(2,6-dichlorophenyl)-4-(phenylsulfanyl)-1,2,3,4,4a,8a-hexahydro-6-quinolyl group at position 3. Its functional parent is tert-butanol . It is also related to or classified as organic sulfide  .  It is also related to or classified as dichlorobenzene  . It is also related to or classified as methyl ester  . It is also related to or classified as carbamate ester , quinolines , non-proteinogenic amino acid derivative .


The molecule <smiles>C=CC(C)(C)[C@]12C[C@]3([H])C(=[NH+]C4=CC=CC=C4C(N3[C@@]1([H])N(C5=CC=CC=C52)C(=O)C)=O)[O-]</smiles> <smiles>C=CC(C)(C)[C@]12C[C@]3([H])C(=[NH+]C4=CC=CC=C4C(N3[C@@]1([H])N(C5=CC=CC=C52)C(=O)C)=O)[O-]</smiles> is major microspecies at pH 7.3. It is also related to or classified as zwitterion  .


The molecule <smiles>O=C(CN(C)C)NC1=NNC2=CC=C(C3=CN(CC4=CC=CC=C4)N=N3)C=C21</smiles> <smiles>O=C(CN(C)C)NC1=NNC2=CC=C(C3=CN(CC4=CC=CC=C4)N=N3)C=C21</smiles> is A member of the class of indazoles that is 1H-indazole which is substituted by a (N,N-dimethylglycyl)nitrilo group and a 1-benzyl-1H-1,2,3-triazol-4-yl group at positions 3 and 5, respectively. It is a GSK-3beta, CDK1, CDK2, CSNK1G2 and CLK4 kinase inhibitor. It has the role of EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor . It has the role of EC 2.7.11.22 (cyclin-dependent kinase) inhibitor . It has the role of EC 2.7.11.26 (tau-protein kinase) inhibitor . It is also related to or classified as secondary carboxamide  . It is also related to or classified as benzenes , triazoles , indazoles , tertiary amino compound .


The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3CCOCC3)C(=O)N(C[C@H]1OC)C)C)C</smiles> <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3CCOCC3)C(=O)N(C[C@H]1OC)C)C)C</smiles> is N-[(5S,6S,9R)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-oxanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[Na+].[O-]S(=O)(=O)c1cc(Cl)ccc1Oc1ccc(Cl)cc1NC(=O)Nc1ccc(Cl)c(Cl)c1</smiles> <smiles>[Na+].[O-]S(=O)(=O)c1cc(Cl)ccc1Oc1ccc(Cl)cc1NC(=O)Nc1ccc(Cl)c(Cl)c1</smiles> is the sodium salt of sulcofuron. It has the role of epitope . It is also related to or classified as organochlorine insecticide , organic sodium salt , ureas .


The molecule <smiles>CC/C=C\\C/C=C\\CC1C(O1)C/C=C\\C/C=C\\C/C=C\\CCC(=O)O</smiles> is an EpDPE obtained by formal epoxidation across the 13,14-double bond of all-cis-docosa-4,7,10,13,16,19-hexaenoic acid. It has a role as a human xenobiotic metabolite. It derives from an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid. It is a conjugate acid of a (4Z,7Z,10Z,16Z,19Z)-13,14-epoxydocosapentaenoate.


The molecule <smiles>CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)N)O</smiles> is d-Glucosylsphingosine in which the anomeric configuration of the glucosyl moiety is beta. It is a D-glucosylsphingosine and a beta-D-glucoside. It is a conjugate base of a beta-D-glucosylsphingosine(1+).


The molecule <smiles>OC(CSC1=C2C(C=C(C3=CC=C(SC)C=C3)S2)=NC=N1)=O</smiles> <smiles>OC(CSC1=C2C(C=C(C3=CC=C(SC)C=C3)S2)=NC=N1)=O</smiles> is A thienopyrimidine that is thieno[3,2-d]pyrimidine which is substituted by a (carboxymethyl)sulfanediyl group at position 4 and by a 4-(methylsulfanyl)phenyl group at position 6. It is a STK17B kinase inhibitor. It has the role of EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor . It is also related to or classified as thienopyrimidine  . It is also related to or classified as monocarboxylic acid , sulfur-containing carboxylic acid , aryl sulfide , biaryl .


The molecule <smiles>C[C@@H]1C[C@]2(C(=CC1=O)CC[C@@H]3[C@@]2([C@H](C[C@]4([C@H]3CC[C@@]4(C(=O)COC(=O)C)O)C)O)F)C</smiles> is a steroid ester that is pregn-4-en-21-yl acetate substituted by a fluoro group at position 9, hydroxy groups at positions 11 and 17 and oxo groups at positions 3 and 20 respectively. It is a fluorinated steroid, a steroid ester, an acetate ester, an 11beta-hydroxy steroid, a 17alpha-hydroxy steroid, a 3-oxo-Delta(4) steroid, a 20-oxo steroid and a tertiary alpha-hydroxy ketone. It derives from a hydride of a pregnane.


The molecule <smiles>C[C@@H]1C[C@H]2[C@@H](C[C@H]3[C@H](O2)[C@H]([C@@H]([C@]4([C@H](O3)[C@H]([C@@H]([C@]5(O4)CCCO5)C)C)O)O)C)O[C@H]6COC(O[C@@H]6C1)CC(=O)O</smiles> is a polycyclic ether comprising a linear sequence of sequence of five trans-fused oxacycles and one spiro-fused tetrahydrofuran ring. It has a role as a hapten. It is a polycyclic ether and a cyclic acetal.


The molecule <smiles>[H][C@@]12[C@@H](O)[C@H](O)C(C)(C)[C@]11O[C@@](C)(O[C@@H]1CC1=CC=CC(C)=C1)[C@@H]2C</smiles> <smiles>[H][C@@]12[C@@H](O)[C@H](O)C(C)(C)[C@]11O[C@@](C)(O[C@@H]1CC1=CC=CC(C)=C1)[C@@H]2C</smiles> is A diterpenoid isolated from the leaves of Rhododendron molle. It has the role of EC 3.1.3.48 (protein-tyrosine-phosphatase) inhibitor . It has the role of plant metabolite . It is also related to or classified as diol  . It is also related to or classified as toluenes , cyclic ether , tricyclic diterpenoid .


The molecule <smiles>Oc1ccc(CCC(=O)c2c(O)cc(O)cc2O)cc1</smiles> <smiles>Oc1ccc(CCC(=O)c2c(O)cc(O)cc2O)cc1</smiles> is A member of the class of dihydrochalcones that is dihydrochalcone substituted by hydroxy groups at positions 4, 2', 4' and 6'. It has the role of antineoplastic agent . It has the role of plant metabolite . Its functional parent is dihydrochalcone . It is also related to or classified as dihydrochalcones .


The molecule <smiles>C[C@@H]1CN[C@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C</smiles> <smiles>C[C@@H]1CN[C@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C</smiles> is 1-[(5S,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-phenylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1(=CC=CC=C1)CC[NH2+]C(C(C)=O)C</smiles> <smiles>C1(=CC=CC=C1)CC[NH2+]C(C(C)=O)C</smiles> is major species at pH 7.3. It is a conjugate acid of 3-(phenethylamino)-butan-2-one . It is also related to or classified as volatile organic compound , benzenes , secondary amino compound , methyl ketone .


The molecule <smiles>C[C@H]1C/C=C/[C@H]2[C@@H](C(=C([C@@H]3[C@@]2(C(=O)C[C@H]4[C@H]1C(=C(C4=O)O)C)C(=O)N[C@H]3CC5=CNC6=CC=CC=C65)C)C)O</smiles> is a cytochalasan alkaloid found in Chaetomium globosum. It has a role as a Chaetomium metabolite. It is a cytochalasan alkaloid, a member of indoles and a macrocycle.


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCC(C(=O)N[C@@H](CO)[C@@H]([C@@H](CCCCCCCCCCC(C)C)O)O)O</smiles> is a N-acyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 23 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecaphytosphingosine.


The molecule <smiles>C[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)NC1=CC2=C(C=C1)C(=CC(=O)O2)C(F)(F)F)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC3=CC=C(C=C3)O)NC(=O)C</smiles> is a tetrapeptide obtained by formal condensation of the C-terminal carboxy group of Ac-Tyr-Val-Ala-Asp with the amino group of 7-amino-4-trifluoromethylcoumarin. It has a role as a protease inhibitor. It is a tetrapeptide, a member of acetamides, a member of coumarins and an organofluorine compound. It derives from a 7-amino-4-(trifluoromethyl)coumarin.


The molecule <smiles>[Cl-].C[C@H](C[N+](C)(C)C)OC(N)=O</smiles> <smiles>[Cl-].C[C@H](C[N+](C)(C)C)OC(N)=O</smiles> is the (R)-enantiomer of bethanechol chloride. It is also related to or classified as bethanechol chloride  .


The molecule <smiles>C1(=NC(=O)NC(=O)N1)C(=O)N</smiles> <smiles>C1(=NC(=O)NC(=O)N1)C(=O)N</smiles> is 4,6-dioxo-1H-1,3,5-triazine-2-carboxamide. It is also related to or classified as heteroarene  . It is also related to or classified as aromatic amide .


The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3=NC=CN=C3)C(=O)N(C[C@H]1OC)C)C)C</smiles> <smiles>C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3=NC=CN=C3)C(=O)N(C[C@H]1OC)C)C)C</smiles> is N-[(5S,6S,9S)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-pyrazinecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@H](C)CO)C)CNC</smiles> <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@H](C)CO)C)CNC</smiles> 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]-4-pyridinecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C=1C(=CC=C(C1)C)NC(=O)C</smiles> <smiles>C=1C(=CC=C(C1)C)NC(=O)C</smiles> is A member of the class of toluenes that is 4-aminotoluene in which one of the hydrogens attached to the amino group has been replaced by an acetyl group. Its functional parent is p-toluidine . It is also related to or classified as acetamides , toluenes .


The molecule <smiles>COC1=C(C=CC(=C1)/C=C/C(=O)O)OS(=O)(=O)O</smiles> is a member of the class of cinnamic acids that is ferulic acid in which the phenolic hydrogen has been replaced by a sulfo group. It has a role as a human xenobiotic metabolite and a rat metabolite. It is an aryl sulfate, a member of cinnamic acids and a monomethoxybenzene. It derives from a ferulic acid. It is a conjugate acid of a ferulic acid 4-sulfate anion.


The molecule <smiles>CC1(CCC2=C(O1)C=CC3=C2OC4=C3C(=O)OC5=C4C=CC(=C5)O)C</smiles> is a member of the class of coumestans that is coumestan substituted by a hydroxy group at position 3 and a 2,2-dimethylpyran group across positions 9 and 10. It has a role as a plant metabolite. It is a member of coumestans, a member of phenols and a delta-lactone. It derives from a coumestan.


The molecule <smiles>O=C1C(=C(OC)C(C(=O)[C@@H](CC)C)=C([C@]1(O)C)N)C[C@@]2(C(OC)=CC(=O)[C@](C2=O)(OC(=O)[C@@H](CC)C)C)C</smiles> <smiles>O=C1C(=C(OC)C(C(=O)[C@@H](CC)C)=C([C@]1(O)C)N)C[C@@]2(C(OC)=CC(=O)[C@](C2=O)(OC(=O)[C@@H](CC)C)C)C</smiles> is Gilluone B.  It is also related to or classified as quinone  . It is also related to or classified as benzoquinones .


The molecule <smiles>COc1ccc(cc1)C([O-])=O</smiles> <smiles>COc1ccc(cc1)C([O-])=O</smiles> is A  methoxybenzoate that is the conjugate base of 4-methoxybenzoic acid. It has the role of plant metabolite . Its functional parent is benzoate . It is also related to or classified as methoxybenzoate .


The molecule <smiles>C1(=C(C=CC=C1)NC(=O)C)O</smiles> <smiles>C1(=C(C=CC=C1)NC(=O)C)O</smiles> is A member of the class of phenols that is 2-aminophenol in which one of the hydrogens attached to the amino group has been replaced by an acetyl group. A positional isomer of paracetamol which possesses anti-inflammatory, anti-arthritic and anti-platelet aggregation properties. It has the role of antineoplastic agent . It has the role of antirheumatic drug . It has the role of platelet aggregation inhibitor . It has the role of anti-inflammatory agent . It has the role of apoptosis inducer . It has the role of xenobiotic metabolite .  It is also related to or classified as phenols  . It is also related to or classified as acetamides .


The molecule <smiles>[O-]C(=O)CC(=O)CC(=O)\C=C/C([O-])=O</smiles> <smiles>[O-]C(=O)CC(=O)CC(=O)\C=C/C([O-])=O</smiles> is 4-maleylacetoacetate. It has the role of human metabolite . Its functional parent is oct-2-enedioate . It is also related to or classified as oxo dicarboxylate .


The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=CC(=C3)F)C(=O)N(C[C@@H]1OC)C)C)CC4=C(C=CC(=C4)F)F</smiles> <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=CC(=C3)F)C(=O)N(C[C@@H]1OC)C)C)CC4=C(C=CC(=C4)F)F</smiles> is N-[(4S,7S,8R)-5-[(2,5-difluorophenyl)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-fluorobenzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@H]1CC[C@H]([C@H]2[C@]13[C@@H]2[C@@](CC3)(C)O)C(C)C</smiles> is a sesquiterpenoid consisting of octahydro-1H-cyclopenta[1,3]cyclopropa[1,2]benzen-3-ol carrying two additional methyl substituents at positions 3 and 7 as well as an isopropyl substituent at position 4 (the 3S,3aR,3bR,4S,7S,7aR diastereomer). It is a carbotricyclic compound, a sesquiterpenoid and a tertiary alcohol.


The molecule <smiles>C[N+]1(CCCCC1C(=O)[O-])C</smiles> is an ammonium betaine that is pipecolic acid zwitterion with methyl groups substituted for the two hydrogens at the nitrogen. It is found in in fruits, seeds, and leaves of orange, lemon, and bergamot. It has a role as a plant metabolite.


The molecule <smiles>COC1=CC=C(C[C@H]([NH3+])C([O-])=O)C=C1O</smiles> <smiles>COC1=CC=C(C[C@H]([NH3+])C([O-])=O)C=C1O</smiles> is an aromatic L-alpha-amino acid zwitterion resulting from transfer of a proton from the carboxy to the amino group of 4-O-methyl-L-dopa. Major species at pH 7.3. It is also related to or classified as aromatic L-alpha-amino acid zwitterion  .


The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCC(F)(F)F)[C@@H](C)CO)C)CN(C)CC3=CC=NC=C3</smiles> <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCC(F)(F)F)[C@@H](C)CO)C)CN(C)CC3=CC=NC=C3</smiles> is 4,4,4-trifluoro-N-[(3R,9S,10S)-12-[(2S)-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 <smiles>O=C(C1=CC=NC(N2CCN(CC2)C)=C1)NC3=NC=C(SCC4=NC=C(C(C)(C)C)O4)S3</smiles> <smiles>O=C(C1=CC=NC(N2CCN(CC2)C)=C1)NC3=NC=C(SCC4=NC=C(C(C)(C)C)O4)S3</smiles> is A secondary carboxamide resulting from the formal condensation of the carboxy group of 2-(4-methylpiperazin-1-yl)pyridine-4-carboxylic acid with the amino group of 5-{[(5-tert-butyl-1,3-oxazol-2-yl)methyl]sulfanyl}-1,3-thiazol-2-amine. A CDKL2 inhibitor (Kd = 63nM). 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 pyridines , 1,3-thiazoles , 1,3-oxazoles , N-methylpiperazine .


The molecule <smiles>COC(CC(OC)[C@@]1(O)C[C@@H](O)[C@H](O[C@@H]1C)O[C@@H]1[C@@H](O)CO[C@H](O)[C@H]1O)C(O)C(O)C(O)CO</smiles> <smiles>COC(CC(OC)[C@@]1(O)C[C@@H](O)[C@H](O[C@@H]1C)O[C@@H]1[C@@H](O)CO[C@H](O)[C@H]1O)C(O)C(O)C(O)CO</smiles> is A glycosylxylose derivative that comprises the highly antigenic lipooligosaccharide, LOS-III, epitope of Mycobacterium gastri. It is also related to or classified as glycosylxylose derivative .


The molecule <smiles>CC1=NC=C(C(=C1[O-])C(=O)O)CO</smiles> is a pyridoxate that is the conjugate base of 4-pyridoxic acid, obtained by deprotonation of the carboxy group. It has a role as a human metabolite. It derives from an isonicotinate. It is a conjugate base of a 4-pyridoxic acid.


The molecule <smiles>C/C/1=C\\CCC(/C=C/C(CC1)C(C)C)(C)O</smiles> is a germacrane sesquiterpenoid that is germacrene D in which the exocyclic double bond has undergone formal addition of water to afford the corresponding tertiary alcohol. It has a role as a volatile oil component and a plant metabolite. It is a germacrane sesquiterpenoid, a tertiary allylic alcohol, an alicyclic compound and an olefinic compound.


The molecule <smiles>C[C@H]1CN[C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=C(C=C3)F)C(=O)N(C[C@H]1OC)C)C</smiles> <smiles>C[C@H]1CN[C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=C(C=C3)F)C(=O)N(C[C@H]1OC)C)C</smiles> is 1-(4-fluorophenyl)-3-[(4R,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[C@H](C(NC)=O)(NC([C@H](CCCC=1C=CC=CC1)[C@@H](N(O)C=O)C)=O)C(C)(C)C</smiles> <smiles>[C@H](C(NC)=O)(NC([C@H](CCCC=1C=CC=CC1)[C@@H](N(O)C=O)C)=O)C(C)(C)C</smiles> is A L-valine derivative that is 3-methyl-L-valine in which carboxy OH group is replaced by a methylnitrilo group and the one of the amino hydrogens is replaced by a (2R)-2-{(1S)-1-[formyl(hydroxy)amino]ethyl}-5-phenylpentanoyl group. It is a potent MMP9 and ADAM10 metalloprotease inhibitor with IC50 of 2.5 and 5.3 nM, respectively. It has the role of antineoplastic agent . It has the role of matrix metalloproteinase inhibitor . It has the role of EC 3.4.24.* (metalloendopeptidase) inhibitor . It has the role of apoptosis inducer . It is also related to or classified as aldehyde  . It is also related to or classified as hydroxylamines , L-valine derivative .


The molecule <smiles>CC(C)CC(=O)C([O-])=O</smiles> <smiles>CC(C)CC(=O)C([O-])=O</smiles> is A 2-oxo monocarboxylic acid anion that is the conjugate base of 4-methyl-2-oxopentanoic acid. It has the role of Saccharomyces cerevisiae metabolite . It has the role of human metabolite . Its functional parent is valerate .  It is also related to or classified as 2-oxo monocarboxylic acid anion  . It is also related to or classified as branched-chain keto acid anion .


The molecule <smiles>CCCCC/C=C\\C=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</smiles> is a polyunsaturated fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate functions of (2E,4Z)-deca-2,4-dienoyl-CoA; major species at pH 7.3. It is a (2E,4Z)-dienoyl-CoA(4-), a polyunsaturated fatty acyl-CoA(4-) and a medium-chain fatty acyl-CoA(4-). It is a conjugate base of a (2E,4Z)-deca-2,4-dienoyl-CoA.


The molecule <smiles>CCCC1=NC2=C(N1CC3=CC=C(C=C3)C4=CC=CC=C4C(=O)O)C=C(C=C2C)C5=NC6=CC=CC=C6N5C</smiles> is a member of the class of benzimidazoles used widely in the treatment of hypertension. It has a role as an antihypertensive agent, an angiotensin receptor antagonist, an EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor, a xenobiotic and an environmental contaminant. It is a member of biphenyls, a member of benzimidazoles and a carboxybiphenyl.


The molecule <smiles>O([C@@H]1[C@H]([C@@H](O[C@@H]([C@@H]1O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@]4(O[C@]([C@@H]([C@H](C4)O)NC(C)=O)([C@@H]([C@@H](CO)O)O)[H])C(O)=O)O)NC(C)=O)CO)O[C@H]5[C@@H]([C@H]([C@@H](O[C@@H]5CO)O)O)O)O)[C@]6(O[C@]([C@@H]([C@H](C6)O)NC(C)=O)([C@@H]([C@@H](CO)O[C@]7(O[C@]([C@@H]([C@H](C7)O)NC(C)=O)([C@@H]([C@@H](CO)O)O)[H])C(=O)O)O)[H])C(=O)O</smiles> <smiles>O([C@@H]1[C@H]([C@@H](O[C@@H]([C@@H]1O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@]4(O[C@]([C@@H]([C@H](C4)O)NC(C)=O)([C@@H]([C@@H](CO)O)O)[H])C(O)=O)O)NC(C)=O)CO)O[C@H]5[C@@H]([C@H]([C@@H](O[C@@H]5CO)O)O)O)O)[C@]6(O[C@]([C@@H]([C@H](C6)O)NC(C)=O)([C@@H]([C@@H](CO)O[C@]7(O[C@]([C@@H]([C@H](C7)O)NC(C)=O)([C@@H]([C@@H](CO)O)O)[H])C(=O)O)O)[H])C(=O)O</smiles> is A branched amino heptasaccharide  comprising a beta-D-galactosyl-(1->4)-beta-D-glucose disaccharide, the galactosyl residue of which carries an N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-galactosaminyl trisaccharide unit and an N-acetyl-alpha-neuraminyl-(2->8)-N-acetyl-alpha-neuraminyl disaccharide unit through (2->4) and (2->3) linkages respectively. It corresponds to the carbohydrate portion of ganglioside GT1b. It is also related to or classified as amino heptasaccharide , heptasaccharide derivative .


The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC(=C3)OC)C(=O)N(C[C@@H]1OC)C)C)C(=O)CC4=CN=CC=C4</smiles> <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC(=C3)OC)C(=O)N(C[C@@H]1OC)C)C)C(=O)CC4=CN=CC=C4</smiles> is 3-methoxy-N-[(5R,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-[1-oxo-2-(3-pyridinyl)ethyl]-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3CCCCC3)[C@H](C)CO)C)CN(C)CC4=CC=NC=C4</smiles> <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3CCCCC3)[C@H](C)CO)C)CN(C)CC4=CC=NC=C4</smiles> is 1-cyclohexyl-3-[(3R,9R,10S)-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]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>OC(C(CO)NC(C=1C(=C(C=CC1)O)O)=O)=O</smiles> <smiles>OC(C(CO)NC(C=1C(=C(C=CC1)O)O)=O)=O</smiles> is A serine derivative resulting from the formal condensation of the carboxy group of 2,3-dihydroxybenzoic acid with the amino group of serine. It has the role of siderophore . Its functional parent is 2,3-dihydroxybenzoic acid .   It is also related to or classified as phenols  . It is also related to or classified as benzamides , serine derivative .


The molecule <smiles>OS(=O)(=O)c1cc(Cl)ccc1Oc1ccc(Cl)cc1NC(=O)Nc1ccc(Cl)c(Cl)c1</smiles> <smiles>OS(=O)(=O)c1cc(Cl)ccc1Oc1ccc(Cl)cc1NC(=O)Nc1ccc(Cl)c(Cl)c1</smiles> is an organochlorine pesticide consisting of 1,3-diphenylurea having chloro substituents at the 3-, 4- and 5'-positions and a 4-chloro-2-sulfophenoxy group at the 2'-position. It has the role of insecticide . It has the role of epitope . Its functional parent is 1,3-diphenylurea . It is a conjugate acid of sulcofuronate .  It is also related to or classified as dichlorobenzene  . It is also related to or classified as phenylureas , arenesulfonic acid , organochlorine pesticide .


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@@H]([C@H](O[C@@H]([C@H]2OP(=O)(O)O)[C@H](CO[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)[C@H](CO)O)O)O)O)O)O)O)O)O)O)O</smiles> is a trisaccharide derivative and oligosaccharide phosphate comprised of one alpha-D-glucopyranosyl and two L-glycero-alpha-D-manno-heptopyranosyl residues. The sequence is present in enterobacterial lipopolysaccharide from all E. coli, Salmonella and Shigella. It is an oligosaccharide phosphate and a trisaccharide derivative.


The molecule <smiles>CC1(C2CC(C1(C(=O)C2)C)O)C</smiles> is a cyclic monoterpene ketone that is camphor bearing a hydroxy substituent at position 6. It is a bornane monoterpenoid and a cyclic monoterpene ketone. It derives from a camphor.


The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)C3=CN=CC=C3</smiles> <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)C3=CN=CC=C3</smiles> is N-[(5R,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-[oxo(3-pyridinyl)methyl]-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=C(C=C3)OC)C(=O)N(C[C@@H]1OC)C)C)C(=O)C</smiles> <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=C(C=C3)OC)C(=O)N(C[C@@H]1OC)C)C)C(=O)C</smiles> is N-[(5R,6R,9R)-8-acetyl-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-methoxybenzamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C(=O)(C(CCCCCCCC/C=C\CCCCCCCC)O)O</smiles> <smiles>C(=O)(C(CCCCCCCC/C=C\CCCCCCCC)O)O</smiles> is A 2-hydroxy fatty acid that is (11Z)-icos-11-enoic acid which carries a hydroxy group at position 2. Its functional parent is (11Z)-icos-11-enoic acid . It is a conjugate acid of 2-hydroxygondoate . It is also related to or classified as 2-hydroxy fatty acid  .  It is also related to or classified as long-chain fatty acid  . It is also related to or classified as hydroxy monounsaturated fatty acid .


The molecule <smiles>CC(C)NCC(C1=CC=C(C=C1)NS(=O)(=O)C)O</smiles> is a sulfonamide that is N-phenylmethanesulfonamide in which the phenyl group is sustituted at position 4 by a 1-hydroxy-2-(isopropylamino)ethyl group. It has both beta-adrenoreceptor blocking (Vaughan Williams Class II) and cardiac action potential duration prolongation (Vaughan Williams Class III) antiarrhythmic properties. It is used (usually as the hydrochloride salt) for the management of ventricular and supraventricular arrhythmias. It has a role as a beta-adrenergic antagonist, an anti-arrhythmia drug, an environmental contaminant and a xenobiotic. It is a member of ethanolamines, a secondary amino compound, a secondary alcohol and a sulfonamide. It is a conjugate base of a sotalol(1+).


The molecule <smiles>CCCCCCCC/C=C\\CCCCCCC/C=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</smiles> is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2E,11Z)-icosadienoic acid. It is an unsaturated fatty acyl-CoA and a long-chain fatty acyl-CoA. It is a conjugate acid of a (2E,11Z)-icosadienoyl-CoA(4-).


The molecule <smiles>COC1=C(O)C=C(CC[NH3+])C=C1</smiles> <smiles>COC1=C(O)C=C(CC[NH3+])C=C1</smiles> is A primary ammonium ion that is the conjugate acid of 4-methoxytyramine resulting from the protonation of the primary amino group; major microspecies at pH 7.3. It is a conjugate acid of 4-methoxytyramine . It is also related to or classified as primary ammonium ion  .


The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=C(C=C3)Cl)C(=O)N(C[C@H]1OC)C)C)C(=O)NC4=C(ON=C4C)C</smiles> <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=C(C=C3)Cl)C(=O)N(C[C@H]1OC)C)C)C(=O)NC4=C(ON=C4C)C</smiles> is (4R,7R,8S)-14-[[(4-chloroanilino)-oxomethyl]amino]-N-(3,5-dimethyl-4-isoxazolyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)C)[C@@H](C)CO)C)CNC</smiles> <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)C)[C@@H](C)CO)C)CNC</smiles> is N-[(3R,9S,10S)-12-[(2S)-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]-4-methylbenzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>COC(=O)C(N)Cc1ccc(cc1)[N+]([O-])=O</smiles> <smiles>COC(=O)C(N)Cc1ccc(cc1)[N+]([O-])=O</smiles> is A phenylalanine derivative that is methyl phenylalaninate substituted by a nitro group at position 4 on the benzene ring. Its functional parent is 4-nitrophenylalanine .  It is also related to or classified as alpha-amino acid ester  . It is also related to or classified as phenylalanine derivative .


The molecule <smiles>P(O[C@@H]1[C@H](O[C@H]([C@@H]1O)N2C=NC=3C(=NC=NC32)N)COP(=O)(O[C@H]4[C@@H](O[C@@H]([C@H]4O)CO)N5C=NC=6C(NC(=NC65)N)=O)[O-])([O-])(=O)[O-]</smiles> <smiles>P(O[C@@H]1[C@H](O[C@H]([C@@H]1O)N2C=NC=3C(=NC=NC32)N)COP(=O)(O[C@H]4[C@@H](O[C@@H]([C@H]4O)CO)N5C=NC=6C(NC(=NC65)N)=O)[O-])([O-])(=O)[O-]</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of Gp[2'-5']Ap[3']; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>C[C@H]1[C@@H]2[C@@H](C(=O)[C@]3([C@H]([C@]2(C=CC1=O)C)CC[C@@H]\\4[C@@]3(C[C@@H](/C4=C(/CCC=C(C)C)\\C(=O)O)OC(=O)C)C)C)OC(=O)C</smiles> is a steroid C-21 acid having a 29-nordammarane skeleton substituted with an acetoxy group at C-16 and oxo groups at C-3 and -7, with double bonds at C-1, -17(20) and -24. It has a role as a mycotoxin, an antibacterial agent and a fungal metabolite. It is a steroid acid, a monocarboxylic acid, a 3-oxo-Delta(1) steroid and an acetate ester. It is a conjugate acid of a helvolate. It derives from a hydride of a dammarane.


The molecule <smiles>C(C(C(=O)O)N)SSCC(C(=O)O)N</smiles> is a sulfur-containing amino acid obtained by the oxidation of two cysteine molecules which are then linked via a disulfide bond. It has a role as a human metabolite and a mouse metabolite. It is an organic disulfide, a sulfur-containing amino acid and a cysteine derivative. It is a tautomer of a cystine zwitterion.


The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)S(=O)(=O)C3=CC=C(C=C3)C</smiles> <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)S(=O)(=O)C3=CC=C(C=C3)C</smiles> is N-[[(3R,9S,10R)-16-(dimethylamino)-12-[(2S)-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,4-dimethylbenzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>P(O[C@@H]1[C@H](O[C@H]([C@@H]1O)N2C=NC=3C(=NC=NC32)N)COP(=O)(O[C@H]4[C@@H](O[C@@H]([C@H]4O)CO)N5C=NC=6C(NC(=NC65)N)=O)O)(O)(=O)O</smiles> <smiles>P(O[C@@H]1[C@H](O[C@H]([C@@H]1O)N2C=NC=3C(=NC=NC32)N)COP(=O)(O[C@H]4[C@@H](O[C@@H]([C@H]4O)CO)N5C=NC=6C(NC(=NC65)N)=O)O)(O)(=O)O</smiles> is A  (2'->5')-dinucleotide comprising guanosine and adenosine connected by a 2'->5' linkage and with a phosphate group at the 3'-terminus. It is a conjugate acid of Gp[2'-5']Ap[3'](3-) . It is also related to or classified as guanyl ribonucleotide , adenyl ribonucleotide , (2'->5')-dinucleotide .


The molecule <smiles>CC1=NC(=NC(=N1)OC)N(C)C(=O)NS(=O)(=O)C2=CC=CC=C2C(=O)O</smiles> is an N-sulfonylurea that is N-(2-carboxybenzenesulfonyl)urea bearing additional methyl and 4-methoxy-6-methyl-1,3,5-triazin-2-yl substituents at position N3. A foliar acting, post-emergence herbicide used to control broad-leaved weeds in cereals, normally used as the methyl variant. It has a role as a herbicide. It is a N-sulfonylurea, a methoxy-1,3,5-triazine and a member of benzoic acids.


The molecule <smiles>C(C[C@@H](C(=O)NO)N)CN=C(N)N</smiles> is an arginine derivative obtained by formal condensation of the carboxy group of L-arginine with the amino group of hydroxylamine. It is a hydroxamic acid, a L-arginine derivative and a member of guanidines.


The molecule <smiles>COC1=C(C=C2C[C@H]3C4=C(C2=C1)C5=C(C=C4CCN3)OCO5)O</smiles> is an organic heteropentacyclic compound 6,7,7a,8-tetrahydro-5H-benzo[g][1,3]dioxolo[4',5':4,5]benzo[1,2,3-de]quinoline bering additional hydroxy and methoxy substituents at positions 10 and 11 respectively. It has a role as an apoptosis inducer, a plant metabolite, a topoisomerase inhibitor, an antifungal agent, an antibacterial agent, an antineoplastic agent and a platelet aggregation inhibitor. It is an organic heteropentacyclic compound, an aromatic ether, a secondary amino compound, a member of phenols and an aporphine alkaloid.


The molecule <smiles>O=C1C2=C(O)C3=C([C@@H](O)C[C@]([C@@H]3C(=O)OC)(O)CC)C(=C2C(=O)C4=C1C(O)=CC=C4O)O</smiles> <smiles>O=C1C2=C(O)C3=C([C@@H](O)C[C@]([C@@H]3C(=O)OC)(O)CC)C(=C2C(=O)C4=C1C(O)=CC=C4O)O</smiles> is methyl (1R,2R,4S)-2-ethyl-2,4,5,7,10,12-hexahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate. It is also related to or classified as quinone  . It is also related to or classified as tetracenes .


The molecule <smiles>FC(S(O)(=O)=O)(F)F</smiles> <smiles>FC(S(O)(=O)=O)(F)F</smiles> is A one-carbon compound that is methanesulfonic acid in which the hydrogens attached to the methyl carbon have been replaced by fluorines. It is a conjugate acid of triflate . It is also related to or classified as perfluoroalkanesulfonic acid , one-carbon compound .


The molecule <smiles>C(\CCCCCCC(C(=O)O)O)=C\CCCCCCCC</smiles> <smiles>C(\CCCCCCC(C(=O)O)O)=C\CCCCCCCC</smiles> is A 2-hydroxy fatty acid that is  oleic acid  which carries a hydroxy group at position 2. It is an orally bioavailable synthetic hydroxylated fatty acid which modulates the lipid content of cancer cell membranes and induces cell cycle arrest and apoptosis in several cancer cell lines. It has the role of antineoplastic agent . It has the role of antihypertensive agent . It has the role of apoptosis inducer . Its functional parent is oleic acid . It is a conjugate acid of 2-hydroxyoleate . It is also related to or classified as 2-hydroxy fatty acid  .  It is also related to or classified as long-chain fatty acid  . It is also related to or classified as hydroxy monounsaturated fatty acid .


The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3CC3)C(=O)N(C[C@@H]1OC)C)C)CC4=CC(=CC=C4)F</smiles> <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3CC3)C(=O)N(C[C@@H]1OC)C)C)CC4=CC(=CC=C4)F</smiles> is N-[(5R,6S,9R)-8-[(3-fluorophenyl)methyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCNCC.[H][C@](NC(=O)[C@H](Cc1ccc(OS(O)(=O)=O)cc1)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCC(=O)N1)([C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O</smiles> <smiles>CCNCC.[H][C@](NC(=O)[C@H](Cc1ccc(OS(O)(=O)=O)cc1)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCC(=O)N1)([C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O</smiles> is the diethylamine salt of ceruletide. It has the role of diagnostic agent . It has the role of gastrointestinal drug . It is also related to or classified as organoammonium salt .


The molecule <smiles>COC(=O)CCC(=O)O</smiles> is a dicarboxylic acid monoester that is succinic acid in which one of the carboxy groups has been converted to its methyl ester. It is a dicarboxylic acid monoester and a hemisuccinate.


The molecule <smiles>CC(=O)CCC[C@@H](C1=C(C=C2C(=C1O)C(=O)C3=C(C2=O)C=C(C=C3O)O)O)O</smiles> is a hydroxyanthraquinone that is 1,3,6,8-tetrahydroxy-9,10-anthraquinone bearing a 1-hydroxy-5-oxohexyl substituent at position 2 (the S-enantiomer). It has a role as a metabolite. It is a polyketide, a polyphenol, a tetrahydroxyanthraquinone and a methyl ketone. It is a conjugate acid of a (S)-5'-oxoaverantin(1-).


The molecule <smiles>CCCCCC\C=C\CCCCCCCC(O)=O</smiles> <smiles>CCCCCC\C=C\CCCCCCCC(O)=O</smiles> is A straight-chain, monounsaturated, 16-carbon fatty acid with a trans-double bond at position C-9; the trans-isomer of palmitoleic acid and predominant trans-16:1 isomer in cheeses from goat and ewe milk. Major dietary sources are partly hydrogenated vegetable oils. It is also related to or classified as long-chain fatty acid  . It is also related to or classified as monounsaturated fatty acid .


The molecule <smiles>OC(=O)CCCCCCCCC(CCCCCCCC)O</smiles> <smiles>OC(=O)CCCCCCCCC(CCCCCCCC)O</smiles> is A hydroxy fatty acid that is octadecanoic acid carrying a hydroxy group at position 10. It has the role of bacterial xenobiotic metabolite . Its functional parent is octadecanoic acid . It is a conjugate acid of 10-hydroxyoctadecanoate . It is also related to or classified as long-chain fatty acid  . It is also related to or classified as hydroxy fatty acid .


The molecule <smiles>Cc1ccc(O)c(O)c1</smiles> <smiles>Cc1ccc(O)c(O)c1</smiles> is A methylcatechol having a single methyl substituent at the 4-position. It has been isolated from Picea abies. It has the role of antioxidant . It has the role of carcinogenic agent . It has the role of hapten . It has the role of plant metabolite . It has the role of human metabolite . It is also related to or classified as methylcatechol .


The molecule <smiles>C#CCN[C@@H]1CCC2=CC=CC=C12</smiles> is an indane that consists of 1-aminoindane bearing an N-propargyl substituent. A selective, irreversible monoamine oxidase-B inhibitor. It has a role as an EC 1.4.3.4 (monoamine oxidase) inhibitor and a neuroprotective agent. It is a secondary amine, a member of indanes and a terminal acetylenic compound.


The molecule <smiles>C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])OP(=O)([O-])O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)[NH3+])O)O)O</smiles> is a nucleotide-sugar oxoanion that is the conjugate base of UDP-alpha-D-kanosamine, arising from deprotonation of the diphosphate group and protonation of the amino group. It is a conjugate base of an UDP-alpha-D-kanosamine.


The molecule <smiles>[Cl-].C[C@@H](C[N+](C)(C)C)OC(N)=O</smiles> <smiles>[Cl-].C[C@@H](C[N+](C)(C)C)OC(N)=O</smiles> is the (S)-enantiomer of bethanechol chloride. It is also related to or classified as bethanechol chloride  .


The molecule <smiles>CCCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@H]([C@H](CN(C2=O)C)OC)C)CC3=CC(=CC=C3)F)C</smiles> <smiles>CCCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@H]([C@H](CN(C2=O)C)OC)C)CC3=CC(=CC=C3)F)C</smiles> is N-[(4S,7R,8R)-5-[(3-fluorophenyl)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C(=O)(OC[C@H](COP(OC[C@@H](C(=O)[O-])[NH3+])(=O)[O-])OC(=O)CCCCCCCCC(CCCCCCCC)O)CCCCCCCCCCCCCCC</smiles> <smiles>C(=O)(OC[C@H](COP(OC[C@@H](C(=O)[O-])[NH3+])(=O)[O-])OC(=O)CCCCCCCCC(CCCCCCCC)O)CCCCCCCCCCCCCCC</smiles> is 1-palmitoyl-2-(10-hydroxyoctadecanoyl)-sn-glycero-3-phospho-L-serine(1-). Its functional parent is 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphoserine(1-) . It is also related to or classified as 3-sn-phosphatidyl-L-serine(1-)  . It is also related to or classified as organic molecular entity .


The molecule <smiles>Cc1ncsc1CCOP(O)(O)=O</smiles> <smiles>Cc1ncsc1CCOP(O)(O)=O</smiles> is 4-methyl-5-(2-phosphonooxyethyl)thiazole. It has the role of Escherichia coli metabolite . It is a conjugate acid of 4-methyl-5-(2-phosphonatooxyethyl)thiazole(2-) . It is also related to or classified as monoalkyl phosphate , 1,3-thiazoles .


The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)C(=O)C3=CC=CC=C3F</smiles> <smiles>C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)C(=O)C3=CC=CC=C3F</smiles> is N-[(5S,6S,9S)-8-[(2-fluorophenyl)-oxomethyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-methoxyacetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C=1C(=C(C=CC1N)Cl)C(F)(F)F</smiles> <smiles>C=1C(=C(C=CC1N)Cl)C(F)(F)F</smiles> is A monochlorobenzene that is the 3-trifluoromethyl derivative of 4-chloroaniline. It has the role of epitope . It is also related to or classified as chloroaniline , monochlorobenzenes , (trifluoromethyl)benzenes .


The molecule <smiles>C(C1C(C(C(C(=O)O1)O)O)O)O</smiles> is an aldonolactone obtained by formal oxidation of the anomeric position of any aldopyranose. It is an aldonolactone and a delta-lactone.


The molecule <smiles>C1=CC(=C(C=C1OC2=C(C=C(C=C2)Br)Br)Br)Br</smiles> is a polybromodiphenyl ether that is diphenyl ether in which the hydrogens at the 2, 4, 3', and 4' positions have been replaced by bromines.


The molecule <smiles>COC1=C(C=CC(=C1)CC(=O)C(=O)O)OCC2=CC=CC=C2</smiles> <smiles>COC1=C(C=CC(=C1)CC(=O)C(=O)O)OCC2=CC=CC=C2</smiles> is 3-(3-methoxy-4-phenylmethoxyphenyl)-2-oxopropanoic acid. Its functional parent is pyruvic acid . It is also related to or classified as 2-oxo monocarboxylic acid  .


The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)[C@H](C)CO)C)CN(C)C</smiles> <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)[C@H](C)CO)C)CN(C)C</smiles> is N-[(3S,9S,10R)-9-[(dimethylamino)methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>P1(O[C@@H]2[C@H](O[C@H]([C@@H]2O)N3C=NC=4C(=NC=NC43)N)COP(=O)(O[C@H]5[C@@H](O[C@@H]([C@H]5O)CO1)N6C=NC=7C(NC(=NC76)N)=O)[O-])(=O)[O-]</smiles> <smiles>P1(O[C@@H]2[C@H](O[C@H]([C@@H]2O)N3C=NC=4C(=NC=NC43)N)COP(=O)(O[C@H]5[C@@H](O[C@@H]([C@H]5O)CO1)N6C=NC=7C(NC(=NC76)N)=O)[O-])(=O)[O-]</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of 2'-3'-cGAMP; major species at pH 7.3. Its functional parent is Gp[2'-5']Ap[3'](3-) . It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)CCC3=CC=CC=C3</smiles> <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)CCC3=CC=CC=C3</smiles> is N-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-phenylethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H](C(=C2F)CO)O)O</smiles> is a triol that is (1S,2R)-4-fluoro-3-(hydroxymethyl)cyclopent-3-ene-1,2-diol which is substituted by a 4-amino-2-oxopyrimidin-1(2H)-yl group at position 5. It is a cytidine analog which exhibits anticancer activity in several cancers, including gemcitabine-resistant tumours. It has a role as an antimetabolite, an antineoplastic agent, a prodrug, a DNA synthesis inhibitor and an apoptosis inducer. It is an organofluorine compound, a primary allylic alcohol and a triol.


The molecule <smiles>C1=CC=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O</smiles> is a 7-hydroxyflavonol with additional hydroxy groups at positions 3 and 5 respectively; a growth inhibitor of breast tumor cells. It has a role as an antimicrobial agent, an EC 3.1.1.3 (triacylglycerol lipase) inhibitor and a plant metabolite. It is a trihydroxyflavone and a 7-hydroxyflavonol.


The molecule <smiles>CN(C)CC[C@@H](c1ccc(Br)cc1)c1ccccn1</smiles> <smiles>CN(C)CC[C@@H](c1ccc(Br)cc1)c1ccccn1</smiles> is the (pharmacologically active) (S)-(+)-enantiomer of brompheniramine. A histamine H1 receptor antagonist, it is used (commonly as its maleate salt) for the symptomatic relief of allergic conditions, including rhinitis and conjunctivitis. It has the role of H1-receptor antagonist . It has the role of anti-allergic agent . It is also related to or classified as brompheniramine  .


The molecule <smiles>O=C(OC[C@H]1O[C@@H](O[C@@H]2[C@@H]([C@]3(CC[C@@]4([C@H]([C@@]3(C2)C)[C@@H](OC)C=C5[C@H]4CC[C@@H](C5(C)C)O[C@@H]6OC[C@@H](O)[C@@H]([C@H]6O)O)C)C)[C@@H](CCC=C(C)C)C)[C@H](O)[C@H]([C@@H]1O)O)C</smiles> <smiles>O=C(OC[C@H]1O[C@@H](O[C@@H]2[C@@H]([C@]3(CC[C@@]4([C@H]([C@@]3(C2)C)[C@@H](OC)C=C5[C@H]4CC[C@@H](C5(C)C)O[C@@H]6OC[C@@H](O)[C@@H]([C@H]6O)O)C)C)[C@@H](CCC=C(C)C)C)[C@H](O)[C@H]([C@@H]1O)O)C</smiles> is Hebevinoside I.  It is also related to or classified as glycoside  . It is also related to or classified as cucurbitacin .


The molecule <smiles>C(=O)(OC[C@H](COP(OC[C@@H](C(=O)[O-])[NH3+])(=O)[O-])OC(=O)CCCCCCCC1C(CCCCCCCC)O1)CCCCCCCCCCCCCCC</smiles> <smiles>C(=O)(OC[C@H](COP(OC[C@@H](C(=O)[O-])[NH3+])(=O)[O-])OC(=O)CCCCCCCC1C(CCCCCCCC)O1)CCCCCCCCCCCCCCC</smiles> is 1-palmitoyl-2-(9,10-epoxyoctadecanoyl)-sn-glycero-3-phospho-L-serine(1-). Its functional parent is 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphoserine(1-) . It is also related to or classified as 3-sn-phosphatidyl-L-serine(1-)  . It is also related to or classified as organic molecular entity .


The molecule <smiles>N[C@@H](CC(=C)C([O-])=O)C([O-])=O</smiles> <smiles>N[C@@H](CC(=C)C([O-])=O)C([O-])=O</smiles> is 4-methylene-L-glutamate(2-). Its functional parent is L-glutamate(2-) . It is also related to or classified as alpha-amino-acid anion .


The molecule <smiles>CCCNC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@H]([C@@H](CN(C2=O)C)OC)C)CC3=CC=CC=N3)C</smiles> <smiles>CCCNC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@H]([C@@H](CN(C2=O)C)OC)C)CC3=CC=CC=N3)C</smiles> is 1-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-pyridinylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=NC6=C5N=C(NC6=O)N)O)O)O)O)N</smiles> is a purine ribonucleoside 5'-tetraphosphate compound having a 5'-adenosyl residue at the P(1)-position and a 5'-guanosyl residue at the P(4)-position. It has a role as a Saccharomyces cerevisiae metabolite. It is a purine ribonucleoside 5'-tetraphosphate, an adenosine 5'-phosphate and a guanosine 5'-phosphate.