anonymous041/ChEBI-Augmented huggingface dataset:
The molecule [H][C@]12N=C(C(C)C3=N[C@@](C)(CC4=N\C(=C(C)/C5=N[C@]1(C)[C@@](C)(CC(O)=O)[C@@H]5CCC(O)=O)[C@@](C)(CC(O)=O)[C@@H]4CCC(O)=O)C(C)=C3CCC(O)=O)[C@](C)(CCC(O)=O)[C@H]2CC(O)=O [H][C@]12N=C(C(C)C3=N[C@@](C)(CC4=N\C(=C(C)/C5=N[C@]1(C)[C@@](C)(CC(O)=O)[C@@H]5CCC(O)=O)[C@@](C)(CC(O)=O)[C@@H]4CCC(O)=O)C(C)=C3CCC(O)=O)[C@](C)(CCC(O)=O)[C@H]2CC(O)=O is the intermediate in the biosynthesis of vitamin B12 from uroporphyrinogen III in which eight methyl groups have been introduced into the tetrapyrrole framework, together with ring contraction and decarboxylation. It is a conjugate acid of precorrin-8X(7-) . It is also related to or classified as precorrin .
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](O[C@@H]2O)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)O)O)O is a branched trisaccharide that is alpha-lactose in which the hydroxy group at position 2 of the glucopyranose moiety has been glycosylated by an alpha-L-fucopyranosyl group. It derives from an alpha-lactose and an alpha-L-fucose.
The molecule C[C@@H]1[C@@H]2[C@H](C(=O)N2C(=C1S[C@H]3C[C@H](NC3)C(=O)N(C)C)C(=O)O)[C@@H](C)O is a carbapenemcarboxylic acid in which the azetidine and pyrroline rings carry 1-hydroxymethyl and in which the azetidine and pyrroline rings carry 1-hydroxymethyl and 5-(dimethylcarbamoyl)pyrrolidin-3-ylthio substituents respectively. It has a role as an antibacterial drug, an antibacterial agent and a drug allergen. It is a carbapenemcarboxylic acid, a pyrrolidinecarboxamide, an alpha,beta-unsaturated monocarboxylic acid and an organic sulfide.
The molecule O[C@H]1Cc2c(O)cc(O)c([C@@H]3[C@@H](O)[C@H](Oc4c3c(O)cc3O[C@@]5(Oc6cc(O)cc(O)c6[C@@H]([C@H]5O)c43)c3ccc(O)c(O)c3)c3ccc(O)c(O)c3)c2O[C@@H]1c1ccc(O)c(O)c1 O[C@H]1Cc2c(O)cc(O)c([C@@H]3[C@@H](O)[C@H](Oc4c3c(O)cc3O[C@@]5(Oc6cc(O)cc(O)c6[C@@H]([C@H]5O)c43)c3ccc(O)c(O)c3)c3ccc(O)c(O)c3)c2O[C@@H]1c1ccc(O)c(O)c1 is A proanthocyanidin found in Cinnamomum cassia. It has the role of cyclooxygenase 2 inhibitor . It has the role of plant metabolite . It is also related to or classified as proanthocyanidin .
The molecule O\C(=C/C=C/CC([O-])=O)C([O-])=O O\C(=C/C=C/CC([O-])=O)C([O-])=O is A dicarboxylic acid dianion obtained by deprotonation of the carboxy groups of 2-hydroxyhepta-2,4-dienedioic acid; major species at pH 7.3. It is also related to or classified as dicarboxylic acid dianion  .
The molecule CCCCCCCCCCCC/C=C\\CCC(C(CCC(C1CCC(O1)CCCCCC(CC2=CC(OC2=O)C)O)O)O)O is a member of the class of oxolanes that is tetrahydrofuran substituted by a 6-hydroxy-7-(5-methyl-2-oxo-2,5-dihydrofuran-3-yl)heptyl group at position 2 and a (8Z)-1,4,5-trihydroxyhenicos-8-en-1-yl group at position 5. Isolated from Goniothalamus giganteus, it exhibits cytotoxic activity. It has a role as an antineoplastic agent and a plant metabolite. It is a member of oxolanes, a butenolide, a tetrol, a secondary alcohol and a polyketide.
The molecule O[C@@H]1Cc2c(O)cc(O)c([C@@H]3[C@@H](O)[C@H](Oc4c3c(O)cc3O[C@@]5(Oc6cc(O)cc(O)c6[C@@H]([C@H]5O)c43)c3ccc(O)c(O)c3)c3ccc(O)c(O)c3)c2O[C@@H]1c1ccc(O)c(O)c1 O[C@@H]1Cc2c(O)cc(O)c([C@@H]3[C@@H](O)[C@H](Oc4c3c(O)cc3O[C@@]5(Oc6cc(O)cc(O)c6[C@@H]([C@H]5O)c43)c3ccc(O)c(O)c3)c3ccc(O)c(O)c3)c2O[C@@H]1c1ccc(O)c(O)c1 is A  proanthocyanidin found in Cinnamomum cassia and Cinnamomum zeylanicum. It has the role of cyclooxygenase 2 inhibitor . It has the role of plant metabolite . It is also related to or classified as proanthocyanidin .
The molecule C=1C(=CC=C(C1)N(C)C)C2N(C(=O)CS2)C3=CC=CC(=N3)C C=1C(=CC=C(C1)N(C)C)C2N(C(=O)CS2)C3=CC=CC(=N3)C is 2-(4-Dimethylaminophenyl)-3-(6-methyl-2-pyridyl)thiazolidin-4-one. It has the role of anticoronaviral agent . It is also related to or classified as dialkylarylamine , tertiary amino compound .
The molecule C1=CC(=C(C=C1NC(=O)CC(=O)[O-])Cl)Cl is a monocarboxylic acid anion that is the conjugate base of N-(3,4-dichlorophenyl)malonamic acid arising from deprotonation of the carboxy group. It derives from a malonamate. It is a conjugate base of a N-(3,4-dichlorophenyl)malonamic acid.
The molecule CCCCCCC[C@@H]1[C@@H](O)c2c(O)cccc2C1=O CCCCCCC[C@@H]1[C@@H](O)c2c(O)cccc2C1=O is Paecilocin D. It has the role of metabolite . It is also related to or classified as indanones .
The molecule [H+].OC(CCC([O-])=O)C([O-])=O [H+].OC(CCC([O-])=O)C([O-])=O is A dicarboxylic acid monoanion resulting from the removal of a proton from one of the carboxylic acid groups of 2-hydroxyglutaric acid. Its functional parent is glutarate(1-) . It is a conjugate acid of 2-hydroxyglutarate(2-) . It is also related to or classified as 2-hydroxyglutarate , dicarboxylic acid monoanion .
The molecule CCC(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12 CCC(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12 is A short-chain, methyl-branched fatty acyl-CoA having 2-methylbutanoyl as the S-acyl group. Its functional parent is coenzyme A . Its functional parent is 2-methylbutyric acid . It is a conjugate acid of 2-methylbutanoyl-CoA(4-) . It is also related to or classified as methyl-branched fatty acyl-CoA , short-chain fatty acyl-CoA .
The molecule C(=C(/C(=O)[O-])\\Cl)\\C(=O)C(C(=O)[O-])Cl is an oxo dicarboxylate obtained by deprotonation of both carboxy groups of 2,5-dichloro-4-oxohex-2-enedioic acid. It derives from a 4-oxohex-2-enedioate. It is a conjugate base of a 2,5-dichloro-4-oxohex-2-enedioic acid.
The molecule CCCCCCCC[C@]1(OC)O[C@@H](OC)c2c(O)cccc12 CCCCCCCC[C@]1(OC)O[C@@H](OC)c2c(O)cccc12 is Paecilocin C, (rel)-. It has the role of metabolite . It is also related to or classified as phenols  .
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](O[C@H]([C@@H]4O)O[C@H]5[C@H]([C@H](O[C@H]([C@@H]5O)O[C@@H]6[C@H](O[C@H]([C@@H]([C@H]6O)O)O)CO)CO)O)CO)O)CO)NC(=O)C)O)O)O is a polysaccharide derivative with a repeating unit consisting of beta-D-galactosyl, beta-D-galactosyl and beta-D-glucosyl residues linked sequentially (1->3) and (1->4), to the galactosyl residue at the non-reducing end of which is attached an N-acetyl-alpha-neuraminyl-(2->6)-N-acetyl-beta-D-galactosaminyl-(1->4)-N-acetyl-beta-D-glucosaminyl trisaccharide unit via a (1->3) linkage, with all repeating units being linked (1->6). Capsular polysaccharide of Streptococcus suis serotype 1.
The molecule CCCCCCCC[C@]1(OC)O[C@H](OC)c2c(O)cccc12 CCCCCCCC[C@]1(OC)O[C@H](OC)c2c(O)cccc12 is Paecilocin B, (rel)-. It has the role of metabolite . It is also related to or classified as phenols  .
The molecule C[C@]1(CC(O)=O)[C@H](CCC(O)=O)C2=C/c3[nH]c(Cc4[nH]c(c(CC(O)=O)c4CCC(O)=O)[C@](C)(O)[C@@]45N/C(=C\C1=N\2)[C@@H](CCC(O)=O)[C@]4(C)CC(=O)O5)c(CCC(O)=O)c3CC(O)=O C[C@]1(CC(O)=O)[C@H](CCC(O)=O)C2=C/c3[nH]c(Cc4[nH]c(c(CC(O)=O)c4CCC(O)=O)[C@](C)(O)[C@@]45N/C(=C\C1=N\2)[C@@H](CCC(O)=O)[C@]4(C)CC(=O)O5)c(CCC(O)=O)c3CC(O)=O is the intermediate in the biosynthesis of vitamin B12 from uroporphyrinogen III in which three methyl groups have been introduced at positions 2, 7 and 20 of the tetrapyrrole framework and in which the carboxymethyl group at position 2 has been oxidised to form a lactone ring. It is a conjugate acid of precorrin-3B(7-) . It is a conjugate acid of precorrin-3B(6-) . It is also related to or classified as precorrin .
The molecule CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC)CO)O[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[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)O)O)NC(=O)C)O)O)NC(=O)C)O)O is a methyl glycoside derived from a hexasaccharide consisting of three units N-acetyllactosamine coupled in a linear sequence by beta-(1->3') linkages. It is a methyl glycoside, a hexasaccharide derivative and a glucosamine oligosaccharide.
The molecule CCCCCCCC[C@@H]1OC(=O)c2c(O)cccc12 CCCCCCCC[C@@H]1OC(=O)c2c(O)cccc12 is Paecilocin A. It has the role of metabolite . It is also related to or classified as isobenzofuranone .
The molecule C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@@]5([C@H](CC[C@@]5([C@@H]4CC[C@@]3(C2)O)O)C6=CC(=O)OC6)C)C=O)O)O)O is a cardenolide glycoside that consists of strophanthidin having a 6-deoxy-alpha-L-mannopyranosyl (L-rhamnosyl) group attached at position 3. It has a role as a vasodilator agent and a metabolite. It is an alpha-L-rhamnoside, a 19-oxo steroid, a 14beta-hydroxy steroid, a 5beta-hydroxy steroid, a steroid lactone and a steroid aldehyde. It derives from a strophanthidin.
The molecule C1=CC=C(C(=C1)C(=O)C[C@H](C(=O)[O-])[NH3+])NC=O is zwitterionic form of N-formyl-D-kynurenine having an anionic carboxy group and a protonated amino group; major species at pH 7.3. It is a tautomer of a N-formyl-D-kynurenine.
The molecule CC(=O)\C=C\c1cccc2C(=O)OCCc12 CC(=O)\C=C\c1cccc2C(=O)OCCc12 is Swerilactone O. It has the role of metabolite . Its functional parent is cinnamic acid . It is also related to or classified as olefinic compound .
The molecule [H][C@]12N=C(\C=C3N[C@@](C)(CC4=C(CCC(O)=O)[C@](C)(CC(O)=O)C(/C=C5\N[C@]1(C)[C@@](C)(CC(O)=O)[C@@H]5CCC(O)=O)=N4)C(CC(O)=O)=C/3CCC(O)=O)[C@](C)(CCC(O)=O)[C@H]2CC(O)=O [H][C@]12N=C(\C=C3N[C@@](C)(CC4=C(CCC(O)=O)[C@](C)(CC(O)=O)C(/C=C5\N[C@]1(C)[C@@](C)(CC(O)=O)[C@@H]5CCC(O)=O)=N4)C(CC(O)=O)=C/3CCC(O)=O)[C@](C)(CCC(O)=O)[C@H]2CC(O)=O is the intermediate in the biosynthesis of vitamin B12 from uroporphyrinogen III in which six methyl groups have been introduced into the tetrapyrrole framework, together with ring contraction and reduction. It is a conjugate acid of precorrin-6Y(6-) . It is also related to or classified as precorrin .
The molecule CSc1nc(NC(C)(C)C)nc(NC(C)(C)C)n1 CSc1nc(NC(C)(C)C)nc(NC(C)(C)C)n1 is M3. It has the role of metabolite . It has the role of antifouling biocide . It is also related to or classified as diamine  .
The molecule C([C@H]([C@@H]1[C@H]([C@@H]([C@@H](C(O1)OP(=O)(O)O)O)O)O)O)OP(=O)(O)O is d-glycero-D-manno-heptose in which the hydrogens of the hydroxy groups at positions 1 and 7 are substituted by dihydrogen phosphate groups. It has a role as an Escherichia coli metabolite. It is a conjugate acid of a D-glycero-D-manno-heptose 1,7-bisphosphate(4-).
The molecule CC(=O)C[C@H](O)c1cccc2C(=O)OCCc12 CC(=O)C[C@H](O)c1cccc2C(=O)OCCc12 is Swerilactone N. It has the role of metabolite . It is also related to or classified as 2-benzopyran .
The molecule OC(=O)C\C=C\CC(=O)C(O)=O OC(=O)C\C=C\CC(=O)C(O)=O is an oxo dicarboxylic acid that is 2-oxohept-4-ene in which the two terminal methyl groups are replaced by carboxy groups. It is a conjugate acid of 2-oxohept-4-ene-1,7-dioate . It is also related to or classified as dicarboxylic fatty acid , oxo dicarboxylic acid , olefinic compound .
The molecule O1C2=C(OC(C=3NCCN3)C1)C=CC=C2 O1C2=C(OC(C=3NCCN3)C1)C=CC=C2 is A benzodioxine that is 2,3-dihydro-1,4-benzodioxine in which one of the hydrogens at position 2 has been replaced by a 4,5-dihydro-1H-imidazol-2-yl group. It has the role of alpha-adrenergic antagonist . It is also related to or classified as imidazolines , benzodioxine .
The molecule C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(NCCCCCCCCN)O)O)O)N=C(NC2=O)N is a nucleoside triphosphate analogue that is GTP in which one of the OH groups at the gamma-position of the triphosphate is replaced by an 8-aminooctylamino group. It is a nucleoside triphosphate analogue and a GTP.
The molecule C[C@H](O)c1cc(cc2C(=O)OCCc12)C(C)=O C[C@H](O)c1cc(cc2C(=O)OCCc12)C(C)=O is Swerilactone M. It has the role of metabolite . It is also related to or classified as 2-benzopyran .
The molecule O([C@H]1O[C@H]([C@H](O)[C@H]1O)[C@H](O)CO)[C@@H]2[C@@H](O)[C@@H](O)[C@H](O[C@@H]2O)CO O([C@H]1O[C@H]([C@H](O)[C@H]1O)[C@H](O)CO)[C@@H]2[C@@H](O)[C@@H](O)[C@H](O[C@@H]2O)CO is an alpha-D-Galf-(1->2)-D-Galp in which the carbon bearing the anomeric hydroxy group has alpha configuration. Its functional parent is alpha-D-galactofuranose . Its functional parent is alpha-D-galactose . It is also related to or classified as alpha-D-Galf-(1->2)-D-Galp  .
The molecule C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])OP(=O)([O-])O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)C(=O)[O-])O)O)O)O)O)N=C(NC2=O)N is a GDP-D-mannuronate in which the anomeric centre of the mannuronate fragment has alpha-configuration. It is a conjugate base of a GDP-alpha-D-mannuronic acid.
The molecule C[C@@H]1O[C@@H](CC(C)=O)C2=C(CCOC2=O)C1=O C[C@@H]1O[C@@H](CC(C)=O)C2=C(CCOC2=O)C1=O is Swerilactone L, (rel)-. It has the role of metabolite . It is also related to or classified as pyranopyranone .
The molecule C=1C(C2SCC(=O)N2C3=CC=CC(=N3)C)=CC=C(C1)C4=CC=CN=C4 C=1C(C2SCC(=O)N2C3=CC=CC(=N3)C)=CC=C(C1)C4=CC=CN=C4 is 3-(6-Methylpyridin-2-yl)-2-(4-pyridin-3-ylphenyl)-1,3-thiazolidin-4-one. It has the role of anticoronaviral agent . It is also related to or classified as phenylpyridine .
The molecule OC(=O)CCC(=C)C(O)=O OC(=O)CCC(=C)C(O)=O is A dicarboxylic acid comprising a glutaric acid core with a methylene group at the 2-position. Its functional parent is glutaric acid . It is a conjugate acid of 2-methylideneglutarate(2-) . It is also related to or classified as dicarboxylic fatty acid , dicarboxylic acid .
The molecule CN1C=C(C2=CC=CC=C21)C(=O)OCC3CCN(CC3)CCNS(=O)(=O)C is an indolyl carboxylate ester obtained by formal condensation between the carboxy group of 1-methylindole-3-carboxylic acid with the hydroxy group of N-{2-[4-(hydroxymethyl)piperidin-1-yl]ethyl}methanesulfonamide. It has a role as a serotonergic antagonist. It is an indolyl carboxylate ester, a member of piperidines and a sulfonamide.
The molecule COc1ccc(\C=C\C2CCC=CC2c2ccc(OC)c(OC)c2)cc1OC COc1ccc(\C=C\C2CCC=CC2c2ccc(OC)c(OC)c2)cc1OC is 3-(3,4-dimethoxyphenyl)-4-[(E)-3,4-dimethoxystyryl]cyclohex-1-ene. It has the role of metabolite . It is also related to or classified as methoxybenzenes .
The molecule CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1O)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)NC(=O)C)O)O is beta-D-GlcpNAc-(1->6)-D-GalpNAc in which the anomeric configuration of the reducing-end GalNAc residue is alpha. It has a role as an epitope.
The molecule COc1ccc(\C=C/C2CCC=CC2c2ccc(OC)c(OC)c2)cc1OC COc1ccc(\C=C/C2CCC=CC2c2ccc(OC)c(OC)c2)cc1OC is 3-(3,4-dimethoxyphenyl)-4-[(Z)-3,4-dimethoxystyryl]cyclohex-1-ene. It has the role of metabolite . It is also related to or classified as methoxybenzenes .
The molecule CC(C(O)=O)C(=C)C(O)=O CC(C(O)=O)C(=C)C(O)=O is A  dicarboxylic acid that is succinic acid substituted by a methylene group at position 2 and a methyl group at position 3. Its functional parent is succinic acid . It is a conjugate acid of 2-methylene-3-methylsuccinate(2-) . It is also related to or classified as dicarboxylic acid , olefinic compound .
The molecule CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@@]2(O1)C(=O)CO CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@@]2(O1)C(=O)CO is flunisolide. It has the role of anti-inflammatory drug . It has the role of immunosuppressive agent . It has the role of anti-asthmatic drug . It is also related to or classified as primary alpha-hydroxy ketone  .  It is also related to or classified as 11beta-hydroxy steroid  .    It is also related to or classified as 3-oxo-Delta(1),Delta(4)-steroid  . It is also related to or classified as 21-hydroxy steroid , 20-oxo steroid , fluorinated steroid , cyclic ketal .
The molecule C1C(NCC2=C1C3=CC=CC=C3N2)C(=O)O is a member of the class of beta-carbolines that is 1,2,3,4-tetrahydro-beta-carboline substituted at position 3 by a carboxy group. It has a role as a plant metabolite, a rat metabolite, a human urinary metabolite and a human xenobiotic metabolite. It is a beta-carboline alkaloid, an aromatic amino acid and an alpha-amino acid.
The molecule CN(C)CCN(C)C is an ethylenediamine derivative in which each nitrogen carries two methyl substituents. It is widely employed both as a ligand for metal ions and as a catalyst in organic polymerisation. It has a role as a chelator and a catalyst.
The molecule C[C@@H]1Cc2c3O[C@@]4(O)[C@@H](C)O[C@H](C)c5c4c4c6c(cc(=O)c(c(O)c2[C@@H](C)O1)c36)oc1c(O)cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(c41)c5=O C[C@@H]1Cc2c3O[C@@]4(O)[C@@H](C)O[C@H](C)c5c4c4c6c(cc(=O)c(c(O)c2[C@@H](C)O1)c36)oc1c(O)cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(c41)c5=O is viridaphin A1 glucoside. It has the role of metabolite . It is also related to or classified as glycoside  . It is also related to or classified as benzochromenone .
The molecule C\C(=C/C([O-])=O)C([O-])=O C\C(=C/C([O-])=O)C([O-])=O is A dicarboxylic acid dianion that is the conjugate base of mesaconic acid. It has the role of plant metabolite . It has the role of human metabolite . Its functional parent is fumarate(2-) . It is also related to or classified as dicarboxylic acid dianion  .
The molecule O[C@@H]([C@H](O)[C@@H](OC(=O)\C=C\c1ccc(O)c(O)c1)C([O-])=O)[C@H](O)C([O-])=O O[C@@H]([C@H](O)[C@@H](OC(=O)\C=C\c1ccc(O)c(O)c1)C([O-])=O)[C@H](O)C([O-])=O is A dicarboxylic acid dianion resulting from the removal of a proton from both of the carboxy groups of 2-O-caffeoylglucaric acid; major species at pH 7.3. It is also related to or classified as dicarboxylic acid dianion  . It is also related to or classified as carbohydrate acid derivative anion .
The molecule CN1CCN(CC1)CCCOC2=C(C=C3C(=C2)N=CC(=C3NC4=CC(=C(C=C4Cl)Cl)OC)C#N)OC.O is a hydrate that is the monohydrate form of anhydrous bosutinib. It has a role as an antineoplastic agent and a tyrosine kinase inhibitor. It contains a bosutinib.
The molecule [Na+].[H][C@@]12CC[C@]3(C)[C@@H](CCC4=CCNC4=O)\C(CC[C@]3([H])[C@@]1(C)CCCC2(C)C)=C\OS([O-])(=O)=O [Na+].[H][C@@]12CC[C@]3(C)[C@@H](CCC4=CCNC4=O)\C(CC[C@]3([H])[C@@]1(C)CCCC2(C)C)=C\OS([O-])(=O)=O is sodium(E)-((1R,4aS,4bS,8aS,10aS)-4b,8,8,10a-tetramethyl-1-(2-(2-oxo-2,5-dihydro-1H-pyrrol-3-yl)ethyl)decahydrophenanthren-2(1H,3H,4bH)-ylidene)methyl sulfate. It has the role of metabolite . It is also related to or classified as organic molecular entity .
The molecule OP(O)=O OP(O)=O is A phosphorus oxoacid that consists of a single pentavalent phosphorus covalently bound via single bonds to a single hydrogen and two hydroxy groups and via a double bond to an oxygen. The parent of the class of phosphonic acids. It has the role of fungicide . It is a conjugate acid of phosphonate(1-) . It is also related to or classified as phosphonic acids , phosphorus oxoacid .
The molecule CCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@@H](/C=C/CCCCCCCCCC(C)C)O is a sphingomyelin obtained by formal condensation of the carboxy group of octadecanoic acid with the amino group of 15-methylhexadecasphingosine-1-phosphocholine. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It derives from a 15-methylhexadecasphing-4-enine and an octadecanoic acid.
The molecule [Na+].[H][C@@]12CC[C@]3(C)[C@@H](CC[C@]4(O)[C@@H](O)[C@H](OC)O[C@@H]4OC)\C(CC[C@]3([H])[C@@]1(C)CCCC2(C)C)=C\OS([O-])(=O)=O [Na+].[H][C@@]12CC[C@]3(C)[C@@H](CC[C@]4(O)[C@@H](O)[C@H](OC)O[C@@H]4OC)\C(CC[C@]3([H])[C@@]1(C)CCCC2(C)C)=C\OS([O-])(=O)=O is sodium(E)-((1R,4aS,4bS,8aS,10aS)-1-(2-((2S,3S,4R,5R)-3,4-dihydroxy-2,5-dimethoxytetrahydrofuran-3-yl)ethyl)-4b,8,8,10a-tetramethyldecahydrophenanthren-2(1H,3H,4bH)-ylidene)methyl sulfate. It has the role of metabolite . It is also related to or classified as organic molecular entity .
The molecule O1[C@@H](OC[C@H]2O[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO O1[C@@H](OC[C@H]2O[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO is A glycosylxylose consisting of beta-D-glucopyranose and beta-D-xylofuranose residues joined in sequence by a (1->5) glycosidic bond. Its functional parent is beta-D-glucose . Its functional parent is beta-D-xylofuranose . It is also related to or classified as glycosylxylose .
The molecule CC(=O)N[C@@H](CO)[C@@H](OC1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@@H](O)[C@H](O)CO CC(=O)N[C@@H](CO)[C@@H](OC1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@@H](O)[C@H](O)CO is A glycosyl alditol derivative that is 2-acetamido-2-deoxy-D-galactitol in which the hydroxy group at position 3 has been converted to the corresponding D-galactopyranosyl derivative.  It is also related to or classified as D-galactoside  . It is also related to or classified as partially-defined glycan , acetamides , glycosyl alditol derivative .
The molecule C=CCO[C@@]1(C[C@H](C=C(O1)[C@@H](CO)O)O[C@@]2(C[C@H]([C@H]([C@H](O2)[C@@H](CO)O)O)O)C(=O)O)C(=O)O is a disaccharide derivative consisting of a 3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl unit joined via an alpha-(2->4)-linkage to a 5,6-dehydro-3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl unit with an O-allyl group at the anomeric centre.
The molecule [Na+].[H][C@@]12CC[C@]3(C)[C@@H](CCC4=C[C@H](OC)O[C@@H]4OC)\C(CC[C@]3([H])[C@@]1(C)CCCC2(C)C)=C\OS([O-])(=O)=O [Na+].[H][C@@]12CC[C@]3(C)[C@@H](CCC4=C[C@H](OC)O[C@@H]4OC)\C(CC[C@]3([H])[C@@]1(C)CCCC2(C)C)=C\OS([O-])(=O)=O is sodium(E)-((1R,4aS,4bS,8aS,10aS)-1-(2-((2S,5R)-2,5-dimethoxy-2,5-dihydrofuran-3-yl)ethyl)-4b,8,8,10a-tetramethyldecahydrophenanthren-2(1H,3H,4bH)-ylidene)methyl sulfate. It has the role of metabolite . It is also related to or classified as organic molecular entity .
The molecule [H]C(=O)C([H])=C([H])C([H])=C(O)C(O)=O [H]C(=O)C([H])=C([H])C([H])=C(O)C(O)=O is A muconic semialdehyde having a hydroxy substituent at the 2-position. It is a conjugate acid of 2-hydroxy-6-oxohexa-2,4-dienoate . It is also related to or classified as muconic semialdehyde , alpha,beta-unsaturated monocarboxylic acid .
The molecule C\C(=C\C(O)=O)C(O)=O C\C(=C\C(O)=O)C(O)=O is A dicarboxylic acid consisting of maleic acid having a methyl substituent at the 2-position. It has the role of human metabolite . Its functional parent is maleic acid . It is a conjugate acid of citraconate(2-) . It is also related to or classified as dicarboxylic fatty acid , dicarboxylic acid .
The molecule C[C@@H](C(=O)N[C@@H](C)C(=O)NCC(=O)O)N is a tripeptide composed of two L-alanine units and a glycine joined by peptide linkages. It has a role as a metabolite. It derives from a L-alanine and a glycine.
The molecule [Na+].[H][C@@]12CC[C@]3(C)[C@@H](CCC4=C[C@H](OC)OC4=O)\C(CC[C@]3([H])[C@@]1(C)CCCC2(C)C)=C\OS([O-])(=O)=O [Na+].[H][C@@]12CC[C@]3(C)[C@@H](CCC4=C[C@H](OC)OC4=O)\C(CC[C@]3([H])[C@@]1(C)CCCC2(C)C)=C\OS([O-])(=O)=O is sodium(E)-((1R,4aS,4bS,8aS,10aS)-1-(2-((R)-5-methoxy-2-oxo-2,5-dihydrofuran-3-yl)ethyl)-4b,8,8,10a-tetramethyldecahydrophenanthren-2(1H,3H,4bH)-ylidene)methyl sulfate. It has the role of metabolite . It is also related to or classified as organic molecular entity .
The molecule [H]C(=NOC)C(C)C [H]C(=NOC)C(C)C is an oxime O-ether that is 2-methylpropan-1-imine substituted by a methoxy group at the nitrogen atom. Its functional parent is 2-methylpropanal oxime . It is also related to or classified as oxime O-ether  .
The molecule CCCCCCCCCC(CCCCCCCCCCCC(O)=O)O[C@@H]1O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]1O CCCCCCCCCC(CCCCCCCCCCCC(O)=O)O[C@@H]1O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]1O is A sophorolipid that is the diacetylated sophoroside of 13-hydroxydocosanoic acid. It is a major extracellular lipid. It is also related to or classified as sophorolipid .
The molecule C(CC([C@H](C(=O)O)N)O)[C@@H](C(=O)O)N is an amino dicarboxylic acid that is meso-2,6-diaminopimelic acid in which a hydrogen at position 3 has been replaced by a hydroxy group. It is a constituent of bacterial cell wall peptidoglycan. It is an amino dicarboxylic acid, a 3-hydroxy carboxylic acid and a non-proteinogenic alpha-amino acid. It derives from a meso-2,6-diaminopimelic acid.
The molecule [Na+].[H][C@@]12CC[C@]3(C)[C@@H](CCC4=C[C@@H](OC)OC4=O)\C(CC[C@]3([H])[C@@]1(C)CCCC2(C)C)=C\OS([O-])(=O)=O [Na+].[H][C@@]12CC[C@]3(C)[C@@H](CCC4=C[C@@H](OC)OC4=O)\C(CC[C@]3([H])[C@@]1(C)CCCC2(C)C)=C\OS([O-])(=O)=O is sodium(E)-((1R,4aS,4bS,8aS,10aS)-1-(2-((S)-5-methoxy-2-oxo-2,5-dihydrofuran-3-yl)ethyl)-4b,8,8,10a-tetramethyldecahydrophenanthren-2(1H,3H,4bH)-ylidene)methyl sulfate. It has the role of metabolite . It is also related to or classified as organic molecular entity .