mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>COc1ccc(cc1)[C@H]1[C@H](O)Oc2cc(O)ccc2C1=O</smiles> is A 2,7-dihydroxy-4'-methoxyisoflavanone in which positions 2 and 3 have R- and S-configuration respectively. It is also related to or classified as 2,7-dihydroxy-4'-methoxyisoflavanone .
The molecule <smiles>CCCCC\C=C/C\C=C/CC\C=C/CCCC(O)=O</smiles> is an octadecatrienoic acid having three double bonds located at positions 5, 9 and 12 (the all-cis-isomer). It has the role of antineoplastic agent. It has the role of plant metabolite. It is also related to or classified as octadecatrienoic acid.
The molecule <smiles>CC(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)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCCC\C=C/C\C=C/CC=C</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 (9Z,12Z)-hexadeca-9,12,15-trienoic acid. It is a conjugate acid of (9Z,12Z)-hexadeca-9,12,15-trienoyl-CoA(4-). It is also related to or classified as long-chain fatty acyl-CoA . It is also related to or classified as unsaturated fatty acyl-CoA.
The molecule <smiles>CCCCCCCCCCC\C=C/CCC(O)=O</smiles> is A hexadecenoic acid with a cis-double bond at position C-4. It is also related to or classified as hexadecenoic acid.
The molecule <smiles>CC(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)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCCC\C=C/C\C=C/CC=C</smiles> is A polyunsaturated fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of (9Z,12Z)-hexadeca-9,12,15-trienoyl-CoA; major species at pH 7.3. It is also related to or classified as polyunsaturated fatty acyl-CoA(4-) . It is also related to or classified as long-chain fatty acyl-CoA(4-) .
The molecule <smiles>Cc1[nH]c2ccccc2c1C[C@H]([NH3+])C([O-])=O</smiles> is an amino acid zwitterion arising from transfer of a proton from the carboxy to the amino group of 2-methyl-L-tryptophan; major species at pH 7.3. It has the role of bacterial metabolite. It is also related to or classified as amino-acid zwitterion.
The molecule <smiles>CCCCC\C=C\C\C=C/CCCCCCCC(O)=O</smiles> is an octadecadienoic acid having two double bonds located at positions 9 and 12 (the 9Z,12E-geoisomer). It is also related to or classified as octadecadienoic acid.
The molecule <smiles>CCC\C=C\C\C=C/CCCCCCCC(O)=O</smiles> is A hexadecadienoic acid having two double bonds located at positions 9 and 12 (the 9Z,12E-geoisomer). It is also related to or classified as hexadecadienoic acid.
The molecule <smiles>C\C=C\CCCCCCCCCCCCC(=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</smiles> is A monounsaturated fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of (14E)-hexadecenoyl-CoA; major species at pH 7.3. It is also related to or classified as hexadecenoyl-CoA(4-) .
The molecule <smiles>C\C=C\CCCCCCCCCCCCC(=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</smiles> is A hexadecenoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (14E)-hexadecenoic acid. It is a conjugate acid of (14E)-hexadecenoyl-CoA(4-). It is also related to or classified as hexadecenoyl-CoA.
The molecule <smiles>C\C=C/CCCCCCCCCCCCC(=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</smiles> is A hexadecenoyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of (14Z)-hexadecenoyl-CoA; major species at pH 7.3. It is also related to or classified as hexadecenoyl-CoA(4-) .
The molecule <smiles>C\C=C/CCCCCCCCCCCCC(=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</smiles> is A hexadecenoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (14Z)-hexadecenoic acid. It is a conjugate acid of (14Z)-hexadecenoyl-CoA(4-). It is also related to or classified as hexadecenoyl-CoA.
The molecule <smiles>Cc1ccc(cc1)S(=O)(=O)\C=C\C#N</smiles> is A nitrile that is acrylonitrile in which the hydrogen located beta,trans to the cyano group is replaced by a tosyl group. It is an inhibitor of cytokine-induced IkappaB-alpha phosphorylation in cells. It has the role of non-steroidal anti-inflammatory drug. It has the role of EC 3.1.3.48 (protein-tyrosine-phosphatase) inhibitor. It has the role of platelet aggregation inhibitor. It has the role of apoptosis inducer. It has the role of EC 2.7.11.10 (IkappaB kinase) inhibitor. It is also related to or classified as nitrile . It is also related to or classified as sulfone .
The molecule <smiles>CCCCCCCCCCCCC=C(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</smiles> is A 2-methylpentadecenoyl-CoA in which the double bond is located at position 2 (geochemistry not specified). It is also related to or classified as alk-2-enoyl-CoA . It is also related to or classified as 2-methylpentadecenoyl-CoA, monounsaturated fatty acyl-CoA.
The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@H](O)O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@]5(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O5)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-D-GlcpNAc in which the anomeric configuration of the N-acetyl-D-glucosamine residue at the reducing end is beta. It is also related to or classified as alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-D-GlcpNAc .
The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@H](O)O[C@H](COS(O)(=O)=O)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](OS(O)(=O)=O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is beta-D-Galp3S-(1->4)-[alpha-L-Fucp-(1->3)]-D-GlcpNAc6S in which the anomeric configuration of the 6-O-sulfo-N-acetyl-D-glucosamine residue at the reducing end is beta. It is also related to or classified as beta-D-Galp3S-(1->4)-[alpha-L-Fucp-(1->3)]-D-GlcpNAc6S .
The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](COS(O)(=O)=O)O[C@H]2O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](O)O[C@@H]2CO)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is alpha-L-Fucp-(1->2)-beta-D-Galp6S-(1->4)-D-GlcpNAc in which the anomeric configuration of the N-acetyl-D-glucosamine residue at the reducing end is beta. It is also related to or classified as alpha-L-Fucp-(1->2)-beta-D-Galp6S-(1->4)-D-GlcpNAc .
The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](COS(O)(=O)=O)O[C@H]2O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2COS(O)(=O)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is alpha-L-Fucp-(1->2)-beta-D-Galp6S-(1->4)-D-Glcp6S in which the anomeric configuration of the 6-O-sulfo-D-glucose residue at the reducing end is beta. It is also related to or classified as alpha-L-Fucp-(1->2)-beta-D-Galp6S-(1->4)-D-Glcp6S .
The molecule <smiles>CC1(Br)C(Sc2ccccc2[N+]([O-])=O)=Nc2ccccc12</smiles> is A bromoindole that is 3H-indole in which the hydrogen at position 2 has been replaced by an (o-nitrophenyl)sulfanyl group and in which the hydrogens at position 3 have been replaced by a bromine and a methyl group. It is used particularly for the selective cleavage of tryptophanyl peptide bonds (cleavage occurs at peptide bonds after amino acids with available C(gamma)=C(delta) double bonds such as tryptophan, tyrosine, and histidine). It has the role of reagent. It is also related to or classified as aryl sulfide, C-nitro compound, bromoindole.
The molecule <smiles>COc1cc2C[C@H](CN(C)CCCN3CCc4cc(OC)c(OC)cc4CC3=O)c2cc1OC</smiles> is A member of the class of benzazepines that is 7,8-dimethoxy-1,3,4,5-tetrahydro-3-benzazepin-2-one in which the amide hydrogen is replaced by a [{[(7S)-3,4-dimethoxybicyclo[4.2.0]octa-1,3,5-trien-7-yl]methyl}(methyl)amino]propyl} group. Used (as its hydrochloride salt) to treat patients with angina who have intolerance to beta blockers and/or heart failure. It has the role of cardiotonic drug.  It is also related to or classified as benzazepine . It is also related to or classified as aromatic ether, carbobicyclic compound, tertiary amino compound.
The molecule <smiles>Cl.COc1cc2C[C@H](CN(C)CCCN3CCc4cc(OC)c(OC)cc4CC3=O)c2cc1OC</smiles> is A hydrochloride obtained by combining ivabradine with one molar equivalent of hydrochloric acid. Used to treat patients with angina who have intolerance to beta blockers and/or heart failure. It has the role of cardiotonic drug. It is also related to or classified as hydrochloride.
The molecule <smiles>CNCCCC1c2ccccc2C=Cc2ccccc12</smiles> is protriptyline. It has the role of antidepressant. It is also related to or classified as carbotricyclic compound.
The molecule <smiles>OC1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@@H]1O</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of D-arabinofuranose-5-phosphate; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>O.Cc1ccc(cc1)S(O)(=O)=O.CN(C)C(=O)[C@H]1CC[C@H](NC(=O)C(=O)Nc2ccc(Cl)cn2)[C@@H](C1)NC(=O)c1nc2CCN(C)Cc2s1</smiles> is A hydrate that is the monohydrate of the tosylate salt of edoxaban. Used for the treatment of deep vein thrombosis and pulmonary embolism. It has the role of anticoagulant. It has the role of platelet aggregation inhibitor. It has the role of EC 3.4.21.6 (coagulation factor Xa) inhibitor. It is also related to or classified as hydrate.
The molecule <smiles>[H+].CN(C)C(=O)[C@H]1CC[C@H](NC(=O)C(=O)Nc2ccc(Cl)cn2)[C@@H](C1)NC(=O)c1nc2CCN(C)Cc2s1</smiles> is an organic cation obtained by protonation of edoxaban. It is a conjugate acid of edoxaban. It is also related to or classified as organic cation.
The molecule <smiles>[Cl-].[H][N+]([H])(C)CCCC1c2ccccc2C=Cc2ccccc12</smiles> is protriptyline hydrochloride. It has the role of antidepressant. It is also related to or classified as hydrochloride.
The molecule <smiles>[Na+].NC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS([O-])(=O)=O</smiles> is an organic sodium salt that is the monosodium salt of avibactam. Used in combination with ceftazidime pentahydrate for the treatment of complicated urinary tract infections including pyelonephritis. It has the role of antimicrobial agent. It has the role of EC 3.5.2.6 (beta-lactamase) inhibitor. It has the role of antibacterial drug. It is also related to or classified as organic sodium salt.
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OCCCC</smiles> is A fatty acid ester that is the butyl ester of  stearic acid. It has the role of algal metabolite. Its functional parent is octadecanoic acid. It is also related to or classified as fatty acid ester .
The molecule <smiles>Cc1ccc(cc1)S(O)(=O)=O.CN(C)C(=O)[C@H]1CC[C@H](NC(=O)C(=O)Nc2ccc(Cl)cn2)[C@@H](C1)NC(=O)c1nc2CCN(C)Cc2s1</smiles> is an organosulfonate salt obtained by combining equimolar amounts of edoxaban and 4-toluenesulfonic acid. Used (in the form of its monohydrate) for the treatment of deep vein thrombosis and pulmonary embolism. It has the role of anticoagulant. It has the role of platelet aggregation inhibitor. It has the role of EC 3.4.21.6 (coagulation factor Xa) inhibitor. It is also related to or classified as organosulfonate salt.
The molecule <smiles>COc1cc2C[C@H](C[NH+](C)CCCN3CCc4cc(OC)c(OC)cc4CC3=O)c2cc1OC</smiles> is an organic cation obtained by protonation of the tertiary amino group of ivabradine. It is a conjugate acid of ivabradine. It is also related to or classified as organic cation, ammonium ion derivative.
The molecule <smiles>COc1ccc(CN([C@@H](C)c2nc(c[nH]2)-c2ccccc2)C(=O)[C@@H](N)Cc2c(C)cc(cc2C)C(N)=O)cc1C(O)=O</smiles> is an amino acid amide obtained by the formal condensation of the carboxy group of 4-carbamoyl-2,6-dimethyl-L-phenylalanine with the secondary amino group of 2-methoxy-5-({[(1S)-1-(4-phenylimidazol-2-yl)ethyl]amino}methyl)benzoic acid. It has mixed opioid receptor activity and is used for treatment of  irritable bowel syndrome with diarrhoea. It has the role of mu-opioid receptor agonist. It has the role of gastrointestinal drug. It has the role of kappa-opioid receptor agonist. It has the role of delta-opioid receptor antagonist. It is also related to or classified as amino acid amide, benzamides, imidazoles, methoxybenzoic acid, L-phenylalanine derivative.
The molecule <smiles>C[C@@H](c1nc(cs1)-c1ccc(cc1)C#N)[C@](O)(Cn1cncn1)c1cc(F)ccc1F</smiles> is A 1,3-thiazole that is butan-2-ol which is substituted at positions 1, 2, and 3 by 1,2,4-triazol-1-yl, 2,5-difluorophenyl, and 4-(p-cyanophenyl)-1,3-thiazol-2-yl groups, respectively. It is an antifungal drug used for the treatment of invasive aspergillosis and invasive mucormycosis. It has the role of orphan drug. It has the role of ergosterol biosynthesis inhibitor. It has the role of EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor. It is also related to or classified as nitrile . It is also related to or classified as tertiary alcohol .  It is also related to or classified as difluorobenzene . It is also related to or classified as 1,3-thiazoles, conazole antifungal drug, triazole antifungal drug.
The molecule <smiles>CNCC(=O)OCc1cccnc1N(C)C(=O)OC(C)[n+]1cnn(C[C@@](O)([C@@H](C)c2nc(cs2)-c2ccc(cc2)C#N)c2cc(F)ccc2F)c1</smiles> is an organic cation that is the cationic portion of isavuconazonium sulfate (a prodrug for isavuconazole, an antifungal agent used for the treatment of invasive aspergillosis and invasive mucormycosis). It has the role of antifungal agent. It has the role of prodrug. It has the role of ergosterol biosynthesis inhibitor. It has the role of EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor. It is also related to or classified as organic cation.
The molecule <smiles>CN(C)C(=O)[C@H]1CC[C@H](NC(=O)C(=O)Nc2ccc(Cl)cn2)[C@@H](C1)NC(=O)c1nc2CCN(C)Cc2s1</smiles> is A monocarboxylic acid amide that is used (as its tosylate monohydrate) for the treatment of deep vein thrombosis and pulmonary embolism. It has the role of anticoagulant. It has the role of platelet aggregation inhibitor. It has the role of EC 3.4.21.6 (coagulation factor Xa) inhibitor. It is also related to or classified as monocarboxylic acid amide . It is also related to or classified as chloropyridine, thiazolopyridine, tertiary amino compound.
The molecule <smiles>Nc1ccn([C@@H]2O[C@H](COP([O-])(=O)O[C@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@H]2O)c(=O)n1</smiles> is A nucleotide-sugar oxoanion arising from deprotonation of the carboxylic acid and phosphate functions of CMP-3-deoxy-beta-D-manno-octulosonic acid; major species at pH 7.3. It is also related to or classified as nucleotide-sugar oxoanion.
The molecule <smiles>OS([O-])(=O)=O.CNCC(=O)OCc1cccnc1N(C)C(=O)OC(C)[n+]1cnn(C[C@@](O)([C@@H](C)c2nc(cs2)-c2ccc(cc2)C#N)c2cc(F)ccc2F)c1</smiles> is an azaheterocycle sulfate salt that is a prodrug for isavuconazole, an antifungal agent used for the treatment of invasive aspergillosis and invasive mucormycosis. It has the role of prodrug. It has the role of orphan drug. It has the role of ergosterol biosynthesis inhibitor. It has the role of EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor. It is also related to or classified as azaheterocycle sulfate salt, conazole antifungal drug, triazole antifungal drug.
The molecule <smiles>Cc1[nH]c2ccccc2c1CCNCc1ccc(\C=C\C(=O)NO)cc1</smiles> is A hydroxamic acid obtained by formal condensation of the carboxy group of (2E)-3-[4-({[2-(2-methylindol-3-yl)ethyl]amino}methyl)phenyl]prop-2-enoic acid with the amino group of hydroxylamine. A histone deacetylase inhibitor used (as its lactate salt) in combination with bortezomib and dexamethasone for the treatment of multiple myeloma. It has the role of antineoplastic agent. It has the role of angiogenesis modulating agent. It has the role of EC 3.5.1.98 (histone deacetylase) inhibitor.   It is also related to or classified as methylindole . It is also related to or classified as cinnamamides, hydroxamic acid, secondary amino compound.
The molecule <smiles>C=1(C(=CC2=C(C1)N=CC=C2OC3=CC(=C(C=C3)NC(NC4CC4)=O)Cl)C(N)=O)OC.S(=O)(=O)(C)O</smiles> is A methanesulfonate salt obtained by reaction of lenvatinib with one molar equivalent of methanesulfonic acid. A multi-kinase inhibitor and orphan drug used (as its mesylate salt) for the treatment of various types of thyroid cancer that do not respond to radioiodine. 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 fibroblast growth factor receptor antagonist. It has the role of vascular endothelial growth factor receptor antagonist. It has the role of orphan drug. It is also related to or classified as methanesulfonate salt.
The molecule <smiles>CC(O)C(O)=O.Cc1[nH]c2ccccc2c1CCNCc1ccc(\C=C\C(=O)NO)cc1</smiles> is A lactate salt having panobinostat(1+) as the counterion. A histone deacetylase inhibitor used in combination with bortezomib and dexamethasone for the treatment of multiple myeloma. It has the role of antineoplastic agent. It has the role of angiogenesis modulating agent. It has the role of EC 3.5.1.98 (histone deacetylase) inhibitor. It is also related to or classified as lactate salt, organoammonium salt.
The molecule <smiles>NC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(O)(=O)=O</smiles> is A member of the class of azabicycloalkanes that is (2S,5R)-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide in which the amino hydrogen at position 6 is replaced by a sulfooxy group. Used (in the form of its sodium salt) in combination with ceftazidime pentahydrate for the treatment of complicated urinary tract infections including pyelonephritis. It has the role of antimicrobial agent. It has the role of EC 3.5.2.6 (beta-lactamase) inhibitor. It has the role of antibacterial drug. It is a conjugate acid of avibactam(1-). It is also related to or classified as monocarboxylic acid amide . It is also related to or classified as hydroxylamine O-sulfonic acid, azabicycloalkane, ureas.
The molecule <smiles>C=1(C(=CC2=C(C1)[NH+]=CC=C2OC3=CC(=C(C=C3)NC(NC4CC4)=O)Cl)C(N)=O)OC</smiles> is A quinolinium ion obtained by protonation of the quinoline nitrogen of lenvatinib. It is a conjugate acid of lenvatinib. It is also related to or classified as quinolinium ion.
The molecule <smiles>CC(=O)c1c(C)c2cnc(Nc3ccc(cn3)N3CCNCC3)nc2n(C2CCCC2)c1=O</smiles> is A member of the class of pyridopyrimidines that is 2-{[5-(piperazin-1-yl)pyridin-2-yl]amino}pyrido[2,3-d]pyrimidin-7-one bearing additional methyl, acetyl and cyclopentyl substituents at positions 5, 6 and 8 respectively. It is used in combination with letrozole for the treatment of metastatic breast cancer. It has the role of antineoplastic agent. It has the role of EC 2.7.11.22 (cyclin-dependent kinase) inhibitor.    It is also related to or classified as pyridopyrimidine . It is also related to or classified as cyclopentanes, piperidines, aminopyridine, secondary amino compound, tertiary amino compound, aromatic ketone.
The molecule <smiles>NC(=O)c1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2ncnc(N)c12</smiles> is A nucleoside analogue that is adenosine in which the nitrogen at position 7 is replaced by a carbamoyl-substituted carbon. It is a potent inhibitor of protein kinase C. It has the role of protein kinase inhibitor. Its functional parent is adenosine. It is also related to or classified as nucleoside analogue.
The molecule <smiles>C[C@@H]([C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(=O)CC(=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</smiles> is an acyl-CoA(4-) oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of 3,22-dioxochol-4-ene-24-oyl-CoA; major species at pH 7.3. It is also related to or classified as steroidal acyl-CoA(4-) .
The molecule <smiles>CC(C)n1cnc2c(NCc3ccccc3)nc(NCCCO)nc12</smiles> is purine substituted on C-2, C-6 and N-9 with (3-hydroxypropyl)amino, benzylamino and isopropyl groups respectively; a synthetic, cell-permeable, cyclin-dependent kinase (CDK) inhibitor that is structurally similar to olomoucine and roscovitine. It has the role of EC 2.7.11.22 (cyclin-dependent kinase) inhibitor. It is also related to or classified as purines.
The molecule <smiles>C[C@H](CCC(=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)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C</smiles> is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of 3beta-hydroxychol-5-en-24-oyl-CoA; major species at pH 7.3. It is also related to or classified as steroidal acyl-CoA(4-) .
The molecule <smiles>Cc1[nH]c2ccccc2c1CC[NH2+]Cc1ccc(\C=C\C(=O)NO)cc1</smiles> is an organic cation obtained by protonation of the secondary amino function of panobinostat. It is a conjugate acid of panobinostat. It is also related to or classified as organic cation, ammonium ion derivative.
The molecule <smiles>CC(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)=C1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C</smiles> is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of 20-methyl-3-oxopregna-4,17-dien-21-oyl-CoA; major species at pH 7.3. It is also related to or classified as steroidal acyl-CoA(4-) .
The molecule <smiles>Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@H]1CO</smiles> is A nucleoside analogue found in Bacillus megaterium in which an adenine moiety is attached to position 2 of a of an oxetane ring which is substituted at positions 3 and 4 by hydroxymethyl groups. It has the role of antibacterial agent. It has the role of anti-HIV agent. It has the role of bacterial metabolite. Its functional parent is adenine. It is also related to or classified as primary alcohol . It is also related to or classified as diol . It is also related to or classified as oxetanes, nucleoside analogue.
The molecule <smiles>CC(=CCC(=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)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C</smiles> is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of 3beta-hydroxychola-5,20(22)-dien-24-oyl-CoA; major species at pH 7.3. It is also related to or classified as steroidal acyl-CoA(4-) .
The molecule <smiles>C=1(C(=CC2=C(C1)N=CC=C2OC3=CC(=C(C=C3)NC(NC4CC4)=O)Cl)C(N)=O)OC</smiles> is A member of the class of quinolines that is the carboxamide of 4-{3-chloro-4-[(cyclopropylcarbamoyl)amino]phenoxy}-7-methoxyquinoline-6-carboxylic acid. A multi-kinase inhibitor and orphan drug used (as its mesylate salt) for the treatment of various types of thyroid cancer that do not respond to radioiodine. 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 fibroblast growth factor receptor antagonist. It has the role of vascular endothelial growth factor receptor antagonist. It has the role of orphan drug.   It is also related to or classified as monocarboxylic acid amide . It is also related to or classified as phenylureas, quinolines, aromatic ether, cyclopropanes, aromatic amide, monochlorobenzenes.
The molecule <smiles>C[C@H](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)C1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C</smiles> is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of 17-hydroxy-3-oxopregn-4-en-20-carboxy-CoA; major species at pH 7.3. It is also related to or classified as steroidal acyl-CoA(4-) .