anonymous041/ChEBI-Augmented huggingface dataset:
The molecule 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 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 is Methionine conjugated chenodeoxycholic acid. It is also related to or classified as bile acid glycine conjugate .
The molecule CCCCCCCCC1=CC=C(CC[C@@](N)(CO)COC)C=C1 CCCCCCCCC1=CC=C(CC[C@@](N)(CO)COC)C=C1 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 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 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 [H]C(=O)[C@]1(C)CCC[C@]2(C)[C@@]3([H])CC[C@@](C)(CC3=CC[C@@]12[H])C=C [H]C(=O)[C@]1(C)CCC[C@]2(C)[C@@]3([H])CC[C@@](C)(CC3=CC[C@@]12[H])C=C 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 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 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 is coA ester of bkos#32. It is also related to or classified as organic molecular entity .
The molecule CCCCCCCCCCCCCCC(C(=O)[O-])O 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 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 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 C[C+]=N[O-] is the nitrile oxide resulting from the oxidation of the nitrogen atom of acetonitrile. It derives from an acetonitrile.
The molecule O=C(NC1=NC=C(S1)SCC2=NC=C(O2)C(C)(C)C)C3CCN(CC3)C(CN(C)C)=O O=C(NC1=NC=C(S1)SCC2=NC=C(O2)C(C)(C)C)C3CCN(CC3)C(CN(C)C)=O 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 [Cl-].CC(C)[NH2+]C[C@@H](O)COc1ccc(CCOCC2CC2)cc1 [Cl-].CC(C)[NH2+]C[C@@H](O)COc1ccc(CCOCC2CC2)cc1 is the hydrochloride salt of (R)-betaxolol. It is also related to or classified as betaxolol hydrochloride  .
The molecule C(CC[NH3+])C[C@@H](C(=O)O)[NH3+] 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 C(CCCCC(=O)O)CCCCC(=O)O 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 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 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 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 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 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 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 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 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 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 CCCCCCCCCCCCCCCCCCCCCCCC[C@H]([C@@H](CCCCCCCCCCCCCCCCCCCC1CC1CCCCCCCCCCC2CC2CCCCCCCCCCCCCCCCCCC)O)C(=O)O 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 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 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 OC(C([O-])=O)c1ccc(O)cc1 OC(C([O-])=O)c1ccc(O)cc1 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 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 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 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 OC(C#N)c1ccc(O)cc1 OC(C#N)c1ccc(O)cc1 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 COC1=CC2=C(NC3=C2C4=C(C(NC4=O)=O)C5=C3NC6=C5C=C(OC)C=C6)C=C1 COC1=CC2=C(NC3=C2C4=C(C(NC4=O)=O)C5=C3NC6=C5C=C(OC)C=C6)C=C1 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 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 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 [O-]S(=O)(=O)c1cc(Cl)ccc1Oc1ccc(Cl)cc1NC(=O)Nc1ccc(Cl)c(Cl)c1 [O-]S(=O)(=O)c1cc(Cl)ccc1Oc1ccc(Cl)cc1NC(=O)Nc1ccc(Cl)c(Cl)c1 is conjugate base of sulcofuron. It is also related to or classified as organosulfonate oxoanion  .
The molecule 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 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 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 [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 [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 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 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 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 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 C(CC(=O)[O-])C(=O)O 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 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 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 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 C[C@@H](C(=O)NCC(=O)O)NC(=O)[C@H](CC1=CNC2=CC=CC=C21)N 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 CC1=CC=CC(C2=NC3=CC=CC=C3C(NC4=CC=NC=C4)=N2)=N1 CC1=CC=CC(C2=NC3=CC=CC=C3C(NC4=CC=NC=C4)=N2)=N1 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 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 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 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 C1C(=O)N=C(S1)C2=NC3=C(S2)C=C(C=C3)O 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 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 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 NNc1ccc(CO)cc1 NNc1ccc(CO)cc1 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 O[C@@H]1C=CC=C(CCC(O)=O)[C@@H]1O O[C@@H]1C=CC=C(CCC(O)=O)[C@@H]1O 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 CCOC(=O)C1=CC=C(C=C1)N1NC(=O)\C(=C\C2=CC=C(O2)[N+]([O-])=O)C1=O CCOC(=O)C1=CC=C(C=C1)N1NC(=O)\C(=C\C2=CC=C(O2)[N+]([O-])=O)C1=O is A PYR-41 that has (Z)-configuration. It is also related to or classified as PYR-41  .
The molecule O=C(C1=CC=C(NC2=NC3=CC=C(C4=CC=NC=C4)C=C3C=N2)C=C1)NCCOC O=C(C1=CC=C(NC2=NC3=CC=C(C4=CC=NC=C4)C=C3C=N2)C=C1)NCCOC 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 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 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 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 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 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 CCN(CC)/[N+](=N/O)/[O-] 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 O=C(OCCC1=CC=C(O)C=C1)CC O=C(OCCC1=CC=C(O)C=C1)CC is Tyrosol propionate. It is also related to or classified as alcohol  . It is also related to or classified as phenols  .
The molecule C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)S(=O)(=O)C3=C(ON=C3C)C 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 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 [H][C@@]1(CC2CCN(CC2)Cc2ccccc2)Cc2cc(OC)c(OC)cc2C1=O [H][C@@]1(CC2CCN(CC2)Cc2ccccc2)Cc2cc(OC)c(OC)cc2C1=O 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 CCOC1=NN2N=CC(C3=CC=NC(NC4=CC(OC)=CC=C4)=N3)=C2C=C1 CCOC1=NN2N=CC(C3=CC=NC(NC4=CC(OC)=CC=C4)=N3)=C2C=C1 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 C1=C(NC=N1)C[C@@H](C(=O)[O-])O 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 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 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 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 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 O=C(N)[C@@H](/N=[N+](\[O-])/CCCCCCCC)COC O=C(N)[C@@H](/N=[N+](\[O-])/CCCCCCCC)COC is Elaiomycin H. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .
The molecule 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 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 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 C1[C@@H](C=C[C@@H]1N2C=NC3=C2N=C(NC3=O)N)CO 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 C1=CC(=C(C=C1C[C@@H](C(=O)[O-])[NH3+])I)O 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 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 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 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 O=C(C)C=1C=CC2=C(C1)/C(=C(/CC)\NN(C)C)/C(N2)=O O=C(C)C=1C=CC2=C(C1)/C(=C(/CC)\NN(C)C)/C(N2)=O 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 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 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 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 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 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 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 CCCCCCC(CCCCCCCCCCC1=CC(=CC(=O)O1)O)O 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 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 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 [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 [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 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 .