anonymous041/ChEBI-Augmented huggingface dataset:
The molecule N[C@@H](CCC(=O)N[C@@H](CSC(C=C)(C(O)=O)C)C(=O)NCC(=O)O)C(=O)O N[C@@H](CCC(=O)N[C@@H](CSC(C=C)(C(O)=O)C)C(=O)NCC(=O)O)C(=O)O is A glutathione derivative in which the thiol hydrogen of glutathione is replaced by a 2-carboxy-2-methylbut-3-en-2-yl group. It is a conjugate acid of S-(2-carboxy-2-methylbut-3-en-2-yl)glutathione(2-) . It is also related to or classified as glutathione derivative .
The molecule CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCC\C=C/CCCCCCCC CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCC\C=C/CCCCCCCC is A 1,2-diacyl-3-alpha-D-galactosyl-sn-glycerol in which the groups at the 1- and 2-positions are palmitoyl and oleoyl respectively. It is also related to or classified as 1,2-diacyl-3-alpha-D-galactosyl-sn-glycerol  .
The molecule CC1=C(C(=NO1)C)CSC2=NC3=C(C4=C(S3)CCCCC4)C(=O)N2CC=C CC1=C(C(=NO1)C)CSC2=NC3=C(C4=C(S3)CCCCC4)C(=O)N2CC=C is 2-[(3,5-dimethyl-4-isoxazolyl)methylthio]-3-prop-2-enyl-6,7,8,9-tetrahydro-5H-cyclohepta[2,3]thieno[2,4-b]pyrimidin-4-one. It is also related to or classified as organic heterobicyclic compound , organonitrogen heterocyclic compound , organosulfur heterocyclic compound .
The molecule 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)C 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)C is N-[(3R,9S,10S)-9-[(dimethylamino)methyl]-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-16-yl]-4,4,4-trifluorobutanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule CC=CC1=CN=C2C(=C1)C(=O)N(C[C@@H]([C@H](O2)CN(C)C(=O)C3=CC(=CC=C3)F)C)[C@@H](C)CO CC=CC1=CN=C2C(=C1)C(=O)N(C[C@@H]([C@H](O2)CN(C)C(=O)C3=CC(=CC=C3)F)C)[C@@H](C)CO is LSM-21370. It is also related to or classified as organohalogen compound  . It is also related to or classified as carbonyl compound .
The molecule CC(C)=CCC\C(C)=C\CC\C(C)=C\CO[C@H]([C@H](O)CO)[C@H](O)[C@H](O)CO CC(C)=CCC\C(C)=C\CC\C(C)=C\CO[C@H]([C@H](O)CO)[C@H](O)[C@H](O)CO is Cosmosporaside A. It has the role of metabolite . It is also related to or classified as sesquiterpenoid .
The molecule C=12N=C(N=CC1C3=C(N2[C@@H]4CC[C@H](CC4)C)C=NC=C3)NC=5C=CC6=C(N5)CCN(C6)C(CO)=O C=12N=C(N=CC1C3=C(N2[C@@H]4CC[C@H](CC4)C)C=NC=C3)NC=5C=CC6=C(N5)CCN(C6)C(CO)=O is an organic heterotricyclic compound that is 9H-pyrido[4',3':4,5]pyrrolo[2,3-d]pyrimidine which is substituted by a [6-(hydroxyacetyl)-5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl]nitrilo group at position 2 and by a trans-4-methylcyclohexyl group at position 9. It is a FLT3 and CDK4 dual kinase inhibitor that has antineoplastic activity. Currently under clinical investigation in patients with relapsed or refractory acute myeloid leukemia (AML). It has the role of antineoplastic agent . It has the role of EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor . 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 primary alpha-hydroxy ketone  . It is also related to or classified as organic heterotricyclic compound , secondary amino compound , tertiary amino compound , naphthyridine derivative .
The molecule C[C@H](C(=O)O)OC1=CC=C(C=C1)OC2=C(C=C(C=N2)C(F)(F)F)Cl is a 2-(4-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propanoic acid that has R configuration. It is the most active enantiomer of the (racemic) herbicide haloxyfop and is used (particularly as the corresponding methyl and ethoxyethyl ester proherbicides (haloxyfop-P-methyl and haloxyfop-P-etotyl, respectively) to control annual and perrenial grasses in a variety of crops. It has a role as a phenoxy herbicide, an agrochemical and an EC 6.4.1.2 (acetyl-CoA carboxylase) inhibitor. It is a conjugate acid of a haloxyfop-P(1-). It is an enantiomer of a (S)-haloxyfop.
The molecule C1CC(C=CC1CC(=O)C(=O)[O-])O is a 2-oxo monocarboxylic acid anion that is the conjugate base of tetrahydro-4-hydroxyphenylpyruvic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It derives from a pyruvate. It is a conjugate base of a tetrahydro-4-hydroxyphenylpyruvic acid.
The molecule 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 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 is N-[(3S,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-methylbenzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule 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]([C@H](O[C@@H]4OC[C@@H]5[C@H]([C@@H]([C@@H]([C@@H](O5)O[C@@H]6[C@H](O[C@H]([C@@H]([C@H]6O)NC(=O)C)O[C@@H]7[C@H](OC([C@@H]([C@H]7O)NC(=O)C)O)CO)CO)O)O)O)CO)O)O)CO)O)O)O)O is a linear amino heptasaccharide comprising a sequence of alpha-sialyl, beta-D-galactosyl, N-acetyl-beta-D-glucosaminyl, alpha-D-mannosyl, beta-D-mannosyl, N-acetyl-beta-D-glucosaminyl and N-acetyl-D-glucosamine residues linked respectively (2->6), (1->4), (1->2), (1->6), (1->4) and (1->4). It has a role as an epitope. It is a glucosamine oligosaccharide and an amino heptasaccharide.
The molecule Cc1c(cccc1[N+]([O-])=O)[N+]([O-])=O Cc1c(cccc1[N+]([O-])=O)[N+]([O-])=O is an organyl group consisting of a benzene ring with two nitro substituents at positions 2 and 6 relative to the point of attachment. It is also related to or classified as organyl group .
The molecule CC1=CC=CC2=CC(=C(N=C12)Cl)C=CC(=O)C3=CC=CO3 CC1=CC=CC2=CC(=C(N=C12)Cl)C=CC(=O)C3=CC=CO3 is 3-(2-chloro-8-methyl-3-quinolinyl)-1-(2-furanyl)-2-propen-1-one.  It is also related to or classified as organochlorine compound  . It is also related to or classified as quinolines .
The molecule C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)S(=O)(=O)C3=CC=C(C=C3)F 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)F is N-[[(3S,9R,10R)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-4-fluoro-N-methylbenzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule C(CCC)CC1C(C/C=C\C/C=C\C/C=C\CCCC(OC(CO)CO)=O)O1 C(CCC)CC1C(C/C=C\C/C=C\C/C=C\CCCC(OC(CO)CO)=O)O1 is A 2-monoglyceride obtained by formal condensation of the carboxy group of 14,15-EET with the 2-hydroxy group of glycerol. It has the role of mitogen . It has the role of PPARalpha agonist . It has the role of human xenobiotic metabolite . It has the role of human urinary metabolite . Its functional parent is 14,15-EET .  It is also related to or classified as 2-monoglyceride  . It is also related to or classified as epoxide  . It is also related to or classified as polyunsaturated fatty ester .
The molecule [H][C@@]12CC=C3C[C@@H](O)CC[C@]3(C)[C@@]1([H])[C@H](O)C[C@@]1(C)[C@@]2([H])C[C@H](O)[C@]1([H])[C@H](C)[C@H](O)CC[C@@H](C)CO [H][C@@]12CC=C3C[C@@H](O)CC[C@]3(C)[C@@]1([H])[C@H](O)C[C@@]1(C)[C@@]2([H])C[C@H](O)[C@]1([H])[C@H](C)[C@H](O)CC[C@@H](C)CO is Helogenin. It has the role of metabolite . It is also related to or classified as steroid  .
The molecule NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(OP(=O)(OP(=O)([O-])[O-])[O-])[O-])[C@H]([C@H]3O)OP(OP([O-])(=O)O)(=O)[O-] NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(OP(=O)(OP(=O)([O-])[O-])[O-])[O-])[C@H]([C@H]3O)OP(OP([O-])(=O)O)(=O)[O-] is major species at pH 7.3. It is also related to or classified as purine ribonucleotide .
The molecule C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O[Se](=O)(=O)O)OP(=O)(O)O)O)N is an organoselenium compound that is adenylyl selenate with the hydroxy at position 3' replaced by a phosphate group. It has a role as a mouse metabolite. It is an organoselenium compound and an adenosine bisphosphate. It derives from an adenosine.
The molecule CC[C@H](C)C(=O)C1=C2C(=C3C(=C1O)C(=CC(=O)O3)[C@H](CC)OC(=O)C)CC(O2)C(C)(C)O is a furanocoumarin, a member of phenols, a tertiary alcohol and an acetate ester. It has a role as a metabolite and an antineoplastic agent.
The molecule C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)S(=O)(=O)C3=CC=CS3 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 is N-[[(3S,9S,10R)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methyl-2-thiophenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule CC(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-])[C@H](C(=O)NCCC(=O)NCCSC(=O)C4=CC=CC=C4O)O is an acyl-CoA(4-) that is the tetraanion of 2-hydroxybenzoyl-CoA, arising from deprotonation of phosphate and diphosphate functions; major species at pH 7.3. It is a conjugate base of a 2-hydroxybenzoyl-CoA.
The molecule CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCC\C=C/CCCCCCCC CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCC\C=C/CCCCCCCC is A 1,2-diacyl-3-alpha-D-galactosyl-sn-glycerol in which the groups at the 1- and 2-positions are both oleoyl. It is also related to or classified as 1,2-diacyl-3-alpha-D-galactosyl-sn-glycerol  .
The molecule C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@H](C)CO)C)CNC C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@H](C)CO)C)CNC is N-[(3R,9R,10S)-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]benzamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule C(CCC)C/C=C\CC1C(C/C=C\C/C=C\CCCC(OC(CO)CO)=O)O1 C(CCC)C/C=C\CC1C(C/C=C\C/C=C\CCCC(OC(CO)CO)=O)O1 is A 2-monoglyceride obtained by formal condensation of the carboxy group of 11,12-epoxy-(5Z,8Z,14Z)-icosatrienoic acid with the 2-hydroxy group of glycerol. It has the role of human xenobiotic metabolite . Its functional parent is 11,12-EET .  It is also related to or classified as 2-monoglyceride  . It is also related to or classified as epoxide  . It is also related to or classified as polyunsaturated fatty ester .
The molecule C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)Cl)C(=O)N(C[C@H]1OC)C)C)C(=O)NC(C)C C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)Cl)C(=O)N(C[C@H]1OC)C)C)C(=O)NC(C)C is (5S,6R,9S)-14-[(4-chlorophenyl)sulfonylamino]-5-methoxy-3,6,9-trimethyl-2-oxo-N-propan-2-yl-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-8-carboxamide. 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]2CC[C@@]3(C)C(C2)=CC[C@@]2([H])[C@]4([H])C[C@H](O)[C@]([H])([C@H](C)[C@H](O)CC[C@@H](C)CO)[C@@]4(C)C[C@@H](O)[C@]32[H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O [H][C@@]1(O[C@H]2CC[C@@]3(C)C(C2)=CC[C@@]2([H])[C@]4([H])C[C@H](O)[C@]([H])([C@H](C)[C@H](O)CC[C@@H](C)CO)[C@@]4(C)C[C@@H](O)[C@]32[H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O is Heloside B. It has the role of metabolite . It is also related to or classified as steroid saponin .
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)CCC(F)(F)F)C CCS(=O)(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@H]([C@@H](CN(C2=O)C)OC)C)CCC(F)(F)F)C is N-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(3,3,3-trifluoropropyl)-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 C1=CC=C2C(=C1)C(=CN2)CCC(=O)[O-] is a monocarboxylic acid anion that is the conjugate base of 3-(1H-indol-3-yl)propanoic acid. It has a role as a human metabolite. It is a conjugate base of a 3-(1H-indol-3-yl)propanoic acid.
The molecule C1=CC(=C(C=C1S(=O)(=O)O)N=NC2=C(C=C3C(=C2O)C=CC(=C3S(=O)(=O)O)NC4=NC(=NC=N4)NC5=C(C6=CC(=C(C(=C6C=C5)O)N=NC7=C(C=CC(=C7)S(=O)(=O)O)O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)O is a bis(azo) compound that consists of a 1,3,5-triazine core having two (5-hydroxy-1,3-disulfo-2naphthyl)amino groups at positions 2 and 6, each of which is further substituted with a 2-hydroxy-5-sulfophenylazo group. It is a member of azobenzenes, a bis(azo) compound, a diamino-1,3,5-triazine and a naphthalenesulfonic acid.
The molecule C[C@H](CCCC(C)C)CCCOS(=O)(=O)O is an alkyl sulfate that is the sulfuric ester of (4R)-4,8-dimethylnonan-1-ol. It has a role as a Daphnia pulex metabolite and a kairomone. It is a conjugate acid of a (4R)-4,8-dimethylnonyl sulfate.
The molecule CN(C)C(=O)C12C3C4C5C1[Fe]23451234C5C1C2C3(NC(=O)CCCC(O)=O)C45 CN(C)C(=O)C12C3C4C5C1[Fe]23451234C5C1C2C3(NC(=O)CCCC(O)=O)C45 is A ferrocene complex in which one of the cyclopentadienyl rings is substituted with a dimethylcarbamoyl group while the other carries a 4-carboxybutanamido group. It is also related to or classified as ferrocenes .
The molecule C1=C(C=C(C2=C1OC(=C(C2=O)OC)C3=CC(=C(C(=C3)O)O)OC)O)[O-] C1=C(C=C(C2=C1OC(=C(C2=O)OC)C3=CC(=C(C(=C3)O)O)OC)O)[O-] is major microspecies at pH 7.3. It is also related to or classified as flavonoid oxoanion .
The molecule CN1C2=C(C3=CC=CC=C3S1(=O)=O)OC(=O)N(C2=O)C4=CC=CC=N4 is an organic heterotricyclic compound that is 2H,5H-[1,3]oxazino[5,6-c][1,2]benzothiazine-2,4(3H)-dione 6,6-dioxide substituted at positions 3 and 5 by pyridin-2-yl and methyl groups respectively. A prodrug of piroxicam, it is used for the relief of pain and inflammation in musculoskeletal disorders such as rheumatoid arthritis and osteoarthritis. It has a role as a prodrug, a non-steroidal anti-inflammatory drug, a cyclooxygenase 1 inhibitor, a non-narcotic analgesic, a platelet aggregation inhibitor and a hepatotoxic agent. It is a member of pyridines and an organic heterotricyclic compound. It derives from a piroxicam.
The molecule [H][C@@]1(O[C@H]2CC[C@@]3(C)C(C2)=CC[C@@]2([H])[C@]4([H])C[C@H](O)[C@]([H])([C@H](C)[C@H](O)CC[C@@H](C)CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@]4(C)C[C@@H](O)[C@]32[H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O [H][C@@]1(O[C@H]2CC[C@@]3(C)C(C2)=CC[C@@]2([H])[C@]4([H])C[C@H](O)[C@]([H])([C@H](C)[C@H](O)CC[C@@H](C)CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@]4(C)C[C@@H](O)[C@]32[H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O is Heloside A, (rel)-. It has the role of metabolite . It is also related to or classified as steroid saponin .
The molecule O=C1C2=C(O)C3=C(CC[C@]([C@@H]3O[C@@H]4O[C@@H]([C@H](O[C@@H]5O[C@@H]([C@@H](O[C@@H]6O[C@@H]([C@@H](O)CC6)C)CC5)C)[C@H](C4)N(C)C)C)(O)CC)C(=C2C(=O)C7=C1C(O)=CC=C7O)O O=C1C2=C(O)C3=C(CC[C@]([C@@H]3O[C@@H]4O[C@@H]([C@H](O[C@@H]5O[C@@H]([C@@H](O[C@@H]6O[C@@H]([C@@H](O)CC6)C)CC5)C)[C@H](C4)N(C)C)C)(O)CC)C(=C2C(=O)C7=C1C(O)=CC=C7O)O is Obelmycin E. It is also related to or classified as quinone  . It is also related to or classified as tetracenes .
The molecule CCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@H]([C@H](CN(C2=O)C)OC)C)CC3CCOCC3)C CCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@H]([C@H](CN(C2=O)C)OC)C)CC3CCOCC3)C is N-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-5-(4-oxanylmethyl)-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule CC1=CC(=O)NC(=N1)C(C)C is a pyrimidone that is pyrimidin-4(1H)-one substituted by a methyl group at position 6 and an isopropyl group at position 2. It is a metabolite of diazinon. It has a role as a marine xenobiotic metabolite. It is a tautomer of a 2-isopropyl-6-methylpyrimidin-4-ol.
The molecule C1=CC(=CC=C1N)F is a primary arylamine that is the derivative of aniline in which the hydrogen at position 4 has been substituted by fluorine. It is used as an intermediate in the manufacture of pharmaceuticals, herbicides and plant growth regulators. It is a primary arylamine and a fluoroaniline.
The molecule CNC(=O)CN1CCC(CC1)OC2=C(C=C3C(=C2)C(=NC=N3)NC4=C(C(=CC=C4)Cl)F)OC is a member of the class of quinazolines that is 4-amino-7-methoxyquinazoline in which the amino group has been substituted by a 3-chloro-2-fluorophenyl group and in which position 6 of the quinoline ring has been substituted by a {1-[2-(methylamino)-2-oxoethyl]piperidin-4-yl}oxy group. Sapitinib is a dual tyrosine kinase inhibitor (TKI) of epithelial growth factor receptors (EGFR) HER2 and HER3. It has a role as an epidermal growth factor receptor antagonist and an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor. It is a member of quinazolines, a member of piperidines, a member of monofluorobenzenes, a member of monochlorobenzenes, an aromatic ether, a secondary amino compound and a tertiary amino compound.
The molecule CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCC CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCC is A 1,2-diacyl-3-alpha-D-galactosyl-sn-glycerol in which the groups at the 1- and 2-positions are both palmitoyl. It is also related to or classified as 1,2-diacyl-3-alpha-D-galactosyl-sn-glycerol  .
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=NC=C3 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=NC=C3 is N-[(3R,9S,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]methanesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule CC(O)(CCO)CC([O-])=O CC(O)(CCO)CC([O-])=O is A hydroxy monocarboxylic acid anion that is the conjugate base of 3,5-dihydroxy-3-methylpentanoic acid resulting from the deprotonation of the carboxy group; Major species at pH 7.3. Its functional parent is valerate . It is also related to or classified as hydroxy monocarboxylic acid anion .
The molecule 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)C(=O)NC(C)C 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)C(=O)NC(C)C is 1-[[(3R,9R,10S)-16-[[(cyclohexylamino)-oxomethyl]amino]-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]-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 C[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)\C=C\[C@]12O[C@@]1(C)C[C@@H](O)CC2(C)C C[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)\C=C\[C@]12O[C@@]1(C)C[C@@H](O)CC2(C)C is phlomuroside. It has the role of metabolite . It is also related to or classified as O-acyl carbohydrate .
The molecule CC(=O)N[C@@H](CS[As](=O)(O)O)C(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OC2[C@@H]([C@H](C([C@H]([C@H]2O)O)O)O)O)CO)O)O is the dihydrogen arsenothioate resulting from the formal condensation of the thiol group of mycothiol with arsenic acid. It is a conjugate acid of an arseno-mycothiol(1-).
The molecule C[C@@H]1[C@H](OC2=C(C1=O)C(=C3C(=C2)C(=C(C=C3O)O)C4=C(C=C(C5=C(C6=C(C=C54)OC(CC6=O)C)O)O)O)O)C is a biaryl that is 2,2',3,3'-tetrahydro-4H,4'H-9,9'-bibenzo[g]chromene-4,4'-dione substituted by hydroxy groups at positions 5, 5', 6, 6', 8 and 8' and methyl groups at positions 2, 2' and 3 (the 2R,3R stereoisomer). It has been isolated from Chaetomium gracile. It has a role as a Chaetomium metabolite. It is a benzochromenone, a biaryl and a member of phenols.
The molecule CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC(CO)O is an oxopurine that is theophylline bearing a 2,3-dihydroxypropyl group at the 7 position. It has broncho- and vasodilator properties, and is used in the treatment of asthma, cardiac dyspnea, and bronchitis. It is also an ingredient in preparations that have been promoted for coughs. It has a role as a bronchodilator agent, a vasodilator agent, an EC 3.1.4.* (phosphoric diester hydrolase) inhibitor and a muscle relaxant. It is an oxopurine and a member of propane-1,2-diols.
The molecule C1=CC(=CC=C1)C#CC=2C3=C(C(CC2)(C)C)C=CC(/C=C/C4=CC=C(C(=O)O)C=C4)=C3 C1=CC(=CC=C1)C#CC=2C3=C(C(CC2)(C)C)C=CC(/C=C/C4=CC=C(C(=O)O)C=C4)=C3 is A member of the class of dihydronaphthalenes that is 1,2-dihydronaphthalene which is substituted at positions 1, 1, 4, and 6 by methyl, methyl, phenylethynyl, and 2-(p-carboxyphenyl)vinyl groups, respectively (the E isomer). It has the role of retinoic acid receptor antagonist .   It is also related to or classified as acetylenic compound  . It is also related to or classified as benzoic acids , stilbenoid , dihydronaphthalenes .
The molecule [C@H]1(CC/C(/C)=C/COP(OP(=O)(O)O)(=O)O)C(C)=CC[C@@]2([C@]1(C)CCCC2(C)C)[H] [C@H]1(CC/C(/C)=C/COP(OP(=O)(O)O)(=O)O)C(C)=CC[C@@]2([C@]1(C)CCCC2(C)C)[H] is A diterpenyl phosphate that is the O-diphospho derivative of (5S,9S,10S,13E)-labda-7,13-dien-15-ol. It is a conjugate acid of (5S,9S,10S,13E)-labda-7,13-dien-15-yl diphosphate(3-) . It is also related to or classified as labdane diterpenoid , diterpenyl phosphate .
The molecule [C@]1([C@]2(O[C@@]2(CC=C(C)C)[H])C)([H])[C@H](OC)[C@@H](CC[C@]13CO3)OC(/C=C/C=C/C=C/C=C/C(=O)O)=O [C@]1([C@]2(O[C@@]2(CC=C(C)C)[H])C)([H])[C@H](OC)[C@@H](CC[C@]13CO3)OC(/C=C/C=C/C=C/C=C/C(=O)O)=O is A meroterpenoid resulting from the formal condensation of the hydroxy group of fumagillol with the carboxylic acid group of (all-E)-deca-2,4,6,8-tetraenedioic acid. Originally isolated from the fungus Aspergillus fumigatus, it is used for the control of Nosema infection in honey bees. It has the role of antimicrobial agent . It has the role of antiprotozoal drug . It has the role of antibacterial drug . It has the role of angiogenesis inhibitor . It has the role of methionine aminopeptidase 2 inhibitor . It has the role of fungal metabolite . Its functional parent is fumagillol . Its functional parent is (all-E)-deca-2,4,6,8-tetraenedioic acid .      It is also related to or classified as carboxylic ester  . It is also related to or classified as spiro-epoxide , organooxygen heterocyclic antibiotic , dicarboxylic acid monoester , meroterpenoid , antibiotic antifungal drug .
The molecule CC(=O)C=C=C1C(C)(C)C[C@H](O)C[C@@]1(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O CC(=O)C=C=C1C(C)(C)C[C@H](O)C[C@@]1(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O is citroside B. It has the role of metabolite . It is also related to or classified as allenes  . It is also related to or classified as terpene glycoside .
The molecule C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@H]2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)[O-])O)O)O)CCC5=CC(=O)CC[C@]35C is a steroid glucuronide anion that is the conjugate base of epitestosterone 17-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is a steroid glucosiduronic acid anion and a beta-D-glucosiduronate. It derives from an epitestosterone. It is a conjugate base of an epitestosterone 17-O-(beta-D-glucuronide).
The molecule CC1=CC[C@]2(C[C@@H]([C@]([C@@H]2CC1)(C(C)C)O)O)C is a sesquiterpenoid that is 1,2,3,3a,4,5,8,8a-octahydroazulene substituted by hydroxy groups, isopropyl and methyl groups at positions 1, 2, 1, 3a and 6 respectively. It is isolated from the culture broth of Gliocladium virens and exhibits antifungal activity. It has a role as a metabolite and an antifungal agent. It is a sesquiterpenoid, a carbobicyclic compound, a secondary alcohol and a tertiary alcohol.