mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CCN1CCN(CC2=C(C=C(C=C2)C(=O)NC2=CC=C(C)C(NCC3=C(OC)C4=C(NC=C4)N=C3)=C2)C(F)(F)F)CC1</smiles> is A secondary carboxamide resulting from the formal condensation of the carboxy group of 4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoic acid with the primary amino group of N(3)-[(4-methoxy-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-4-methylbenzene-1,3-diamine. It is a potent inhibitor of discoidin domain receptor tyrosine kinase 1 and 2 (DDR1/2) with IC50 = 47 nM and 145 nM, respectively. It has the role of EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor. It is also related to or classified as secondary carboxamide . It is also related to or classified as benzamides, aromatic ether, pyrrolopyridine, N-alkylpiperazine, (trifluoromethyl)benzenes.
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCCN(C)C)[C@H](C)CO)C)CN(C)C</smiles> is 4-(dimethylamino)-N-[(3R,9S,10R)-9-[(dimethylamino)methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C(CN)[C@@H](C(=O)O)N</smiles> is a 2,4-diaminobutyric acid that has S-configuration. It has a role as a plant metabolite. It derives from a butyric acid. It is a conjugate base of a L-2,4-diazaniumylbutyrate. It is a conjugate acid of a L-2,4-diaminobutyrate. It is an enantiomer of a D-2,4-diaminobutyric acid.
The molecule <smiles>C/C/1=C/2\\[C@@]([C@@H](C(=N2)/C=C\\3/C([C@@H](C(=N3)/C(=C\\4/[C@]([C@H]([C@@H]([N-]4)[C@]5([C@@]([C@@H](C1=N5)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)(C)CCC(=O)NC[C@@H](C)OP(=O)([O-])O[C@@H]6[C@H](O[C@@H]([C@@H]6O)N7C=NC8=C7C=CC(=C8)O)CO)/C)CCC(=O)N)(C)C)CCC(=O)N)(C)CC(=O)N.[Co]</smiles> is the anion of 5-hydroxybenzimidazolylcob(I)amide, formed by loss of a proton from the phosphate OH group. It is the major species at pH 7.3. It has a role as a cofactor. It is a conjugate base of a 5-hydroxybenzimidazolylcob(I)amide.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O)CO)CO)O)O</smiles> is an amino disaccharide that is beta-D-galactopyranose in which the hydroxy group at position 4 has been converted to the corresponding 2-acetamido-2-deoxy-beta-D-galactopyranoside. It is an amino disaccharide and a member of acetamides. It derives from a beta-D-galactose and a N-acetyl-beta-D-glucosamine.
The molecule <smiles>C1=CC(=C(C=C1/C=C/C(=O)O)O)O</smiles> is a hydroxycinnamic acid that is cinnamic acid in which the phenyl ring is substituted by hydroxy groups at positions 3 and 4. It exists in cis and trans forms; the latter is the more common. It has a role as a plant metabolite, an EC 1.13.11.33 (arachidonate 15-lipoxygenase) inhibitor, an EC 2.5.1.18 (glutathione transferase) inhibitor, an EC 1.13.11.34 (arachidonate 5-lipoxygenase) inhibitor, an antioxidant and an EC 3.5.1.98 (histone deacetylase) inhibitor. It is a hydroxycinnamic acid and a member of catechols.
The molecule <smiles>O=C1OC(=O)C(=C1/C=C/CC)C[C@H](CC=2C(=O)OC(C2CCC(=O)O)=O)CC</smiles> is Cordyanhydride A. Its functional parent is hexacarboxylic acid. It is also related to or classified as organooxygen compound.
The molecule <smiles>[H][C@]12CC=C[C@@]1([H])C1=C(N[C@H]2C2=CC3=C(OCO3)C=C2Br)C=CC(=C1)C(C)=O</smiles> is an organic heterotricyclic compound that is 3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline substituted by 6-bromo-1,3-benzodioxol-5-yl and acetyl groups at positions 4 and 8, respectively (the 3aS,4R,9bR-stereoisomer). It is a potent and selective GPER1 agonist (Ki = 11 nM). It has the role of antineoplastic agent. It has the role of antihypertensive agent. It has the role of microtubule-destabilising agent. It has the role of G-protein-coupled receptor agonist. It has the role of anti-obesity agent.  It is also related to or classified as organobromine compound . It is also related to or classified as benzodioxole . It is also related to or classified as organic heterotricyclic compound, methyl ketone, aromatic ketone.
The molecule <smiles>OC1=CC2=CC=CC=C2C=C1</smiles> is A naphthol carrying a hydroxy group at position 2. It has the role of antinematodal drug. It has the role of radical scavenger. It has the role of genotoxin. It has the role of mouse metabolite. It has the role of human xenobiotic metabolite. It has the role of human urinary metabolite. It is also related to or classified as naphthol .
The molecule <smiles>CC(C)NC[C@@H]1[C@@H]([C@@H](N1C(=O)NC(C)C)CO)C2=CC=C(C=C2)C3=CCCCC3</smiles> is (2R,3S,4S)-3-[4-(1-cyclohexenyl)phenyl]-2-(hydroxymethyl)-N-propan-2-yl-4-[(propan-2-ylamino)methyl]-1-azetidinecarboxamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C1=CC=C(C(=C1)C2C(O2)(CN3C=NC=N3)C4=CC=C(C=C4)F)Cl</smiles> is an epoxide that is oxirane substituted by a 2-chlorophenyl, 4-fluorophenyl and a 1H-1,2,4-triazol-1-ylmethyl groups. It is an epoxide, a member of monochlorobenzenes, a member of monofluorobenzenes and a member of triazoles.
The molecule <smiles>C1(=CNC2=C1C=CC=C2)CC=3C=[N+]4C(=C(N3)O)CCC4</smiles> is A member of the class of indoles that is 1H-indole substituted by a (1-hydroxy-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazin-5-ium-3-yl)methyl group at position 3. It is the major species at pH 7.3. It is also related to or classified as indoles, organic cation, organic hydroxy compound, pyrrolopyrazine.
The molecule <smiles>C1=C(C(=CC=C1NC(CC)=O)Cl)Cl</smiles> is an anilide resulting from the formal condensation of the carboxy group of propanoic acid with the amino group of 3,4-dichloroaniline. It is a herbicide used for the treatment of numerous grasses and broad-leaved weeds in rice, potatoes, and wheat. It has the role of herbicide. Its functional parent is 3,4-dichloroaniline. It is also related to or classified as anilide . It is also related to or classified as dichlorobenzene .
The molecule <smiles>CC(C)Oc1ccccc1O</smiles> is 2-isopropoxyphenol. It is also related to or classified as phenols . It is also related to or classified as aromatic ether.
The molecule <smiles>C1=CC=C(C(=C1)C(=O)N[C@H]2C=C[C@@H](O[C@H]2CO)CC(=O)O)F</smiles> is 2-[(2R,3S,6S)-3-[[(2-fluorophenyl)-oxomethyl]amino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetic acid. It is also related to or classified as organohalogen compound . It is also related to or classified as carbonyl compound.
The molecule <smiles>CCS(=O)(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@@H]([C@@H](CN(C2=O)C)OC)C)CC3=CC=CC=N3)C</smiles> is N-[(4R,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-pyridinylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]ethanesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O</smiles> is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2E,13Z,16Z,19Z,22Z,25Z)-octacosahexaenoic acid. It is an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It is a conjugate acid of a (2E,13Z,16Z,19Z,22Z,25Z)-octacosahexaenoyl-CoA(4-).
The molecule <smiles>CN1CCN(CC1)C2=C(C=C3C4=C2OCNN4C=C(C3=O)C(=O)O)F</smiles> is a fluoroquinolone antibiotic that is 7-oxo-2,3-dihydro-7H-[1,3,4]oxadiazino[6,5,4-ij]quinoline substituted at positions 6, 9 and 10 by carboxy, fluoro and 4-methylpiperazin-1-yl groups, respectively. A synthetic, broad spectrum bactericidal agent, it is used in veterinary medicine, although its mechanism of action is not thoroughly understood. It has a role as an antibacterial drug. It is a fluoroquinolone antibiotic, a member of monofluorobenzenes, a N-alkylpiperazine and a monocarboxylic acid.
The molecule <smiles>C=1(C(=C(C(=NC1N=NC2=CC=C(C=C2S([O-])(=O)=O)S([O-])(=O)=O)C)O)C(=O)[H])COP([O-])(=O)[O-]</smiles> is an organophosphate oxoanion obtained by deprotonation of the phospho and sulfo groups of 5'-phosphopyridoxal-6-azobenzene-2,4-disulfonic acid. It is also related to or classified as organosulfonate oxoanion . It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)S(=O)(=O)C3=CC=C(C=C3)Cl</smiles> is 4-chloro-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]-N-methylbenzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@@]1(CCC[C@]2([C@H]1CC[C@@]3([C@@H]2C[C@H]([C@]4([C@H]3CCC5=C4C(=O)OC5)C)O)C)C)CO</smiles> is a scalarane sesterterpenoid isolated from the marine sponge Hyrtios erectus and has been shown to exhibit antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a gamma-lactone, an organic heteropentacyclic compound, a scalarane sesterterpenoid, a secondary alcohol, a terpene lactone and a primary alcohol.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)OP(=O)(O)O)O)O)OC(=O)CCCCCCCCCCCCCCC</smiles> is a 1-phosphatidyl-1D-myo-inositol 4-phosphate in which the phosphatidyl acyl groups at positions 1 and 2 are both specified as hexadecanoyl (palmitoyl). It derives from a hexadecanoic acid. It is a conjugate acid of a 1,2-dihexadecanoyl-sn-glycero-3-phospho-(1D-myo-inositol-4-phosphate)(3-).
The molecule <smiles>CCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@@H]([C@@H](CN(C2=O)C)OC)C)CC3=CC=NC=C3)C</smiles> is N-[(4R,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(pyridin-4-ylmethyl)-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 <smiles>COC1=C2C=CC(=O)OC2=CC3=C1C=CO3</smiles> is a 5-methoxyfurocoumarin that is psoralen substituted by a methoxy group at position 5. It has a role as a hepatoprotective agent and a plant metabolite. It is a member of psoralens, a 5-methoxyfurocoumarin and an organic heterotricyclic compound. It derives from a psoralen.
The molecule <smiles>CCOC(=O)OC1=C(C(=O)NC12CCC(CC2)OC)C3=C(C=CC(=C3)C)C</smiles> is an azaspiro compound that is methoxycyclohexane which is fused at position 4 to the 5-position of a 1,5-dihydro-2H-pyrrol-2-one that is substituted at positions 3 and 4 by 2,5-dimethylphenyl and (ethoxycarbonyl)oxy groups, respectively (the cis isomer). It is a proinsecticide (via hydrolysis of the ethyl carbonate group to give the corresponding 4-hydroxypyrrol-2-one, "spirotetramat-enol") and is used for the control of a wide range of sucking insects on fruit and potato crops. It has a role as a proinsecticide, an EC 6.4.1.2 (acetyl-CoA carboxylase) inhibitor and an agrochemical. It is a member of benzenes, an azaspiro compound, a carbonate ester, a gamma-lactam and a member of pyrroles.
The molecule <smiles>[C@@]12([C@@H](O)C[C@H](O)C=C1C=C[C@@H]([C@@H]2CC[C@H]3OC(C[C@@H](C3)O)=O)C)[H]</smiles> is (4R,6R)-6-{2-[(1S,2S,6S,8S,8aR)-6,8-dihydroxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl}-4-hydroxyoxan-2-one.  It is also related to or classified as polyketide . It is also related to or classified as secondary alcohol . It is also related to or classified as hexahydronaphthalenes, 2-pyranones, carbobicyclic compound.
The molecule <smiles>OC1=C2C(=O)OC(\C=C\C=C\C3=CC=CC=C3)=CC2=CC=C1</smiles> is A member of the class of isocoumarins that is 8-hydroxy-1H-isochromen-1-one substituted by a (1E,3E)-4-phenylbuta-1,3-dien-1-yl group at position 3. It is a fluorophore responsible for the blue-white autofluorescence in Legionella dumoffii. It has the role of biological pigment. It has the role of bacterial metabolite.  It is also related to or classified as polyketide . It is also related to or classified as phenols . It is also related to or classified as benzenes, isocoumarins, olefinic compound.
The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)CC(F)(F)F)C(=O)N(C[C@H]1OC)C)C)C(=O)C3CCOCC3</smiles> is 3,3,3-trifluoro-N-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-5-[4-oxanyl(oxo)methyl]-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 <smiles>CC(C)(C)C1=CC=C(C=C1)C[NH+]2CC[NH+](CC2)C(C3=CC=CC=C3)C4=CC=C(C=C4)Cl</smiles> is an ammonium ion that results from the protonation of both of the nitrogens of buclizine. It is a conjugate acid of a buclizine.
The molecule <smiles>C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3=CC=NC=C3)O[C@H]1CN(C)C(=O)CN(C)C)[C@H](C)CO</smiles> is 2-(dimethylamino)-N-[[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-(2-pyridin-4-ylethynyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylacetamide. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@H](C)CO)C)CN(C)C(=O)C4=CC=NC=C4</smiles> is N-[[(3S,9S,10R)-16-[[cyclohexyl(oxo)methyl]amino]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methyl-4-pyridinecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@@H]([C@H](O[C@@H]2[C@H](CO)O)O)O)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)[C@H](CO)O)O)O)O)O)O)O)O</smiles> is a branched trisaccharide consisting of one D-glucose and two L-glycero-alpha-D-manno-heptopyranose residues (one at the reducing end), linked as shown.
The molecule <smiles>C1C[C@H](N(C1)C2=C(C=C(C=C2)[N+](=O)[O-])[N+](=O)[O-])C(=O)O</smiles> is the L-stereoisomer of N-(2,4-dinitrophenyl)proline, a proline derivative having a 2,4-dinitrophenyl substituent on nitrogen. It is a member of pyrrolidines, a C-nitro compound, a L-proline derivative and a non-proteinogenic L-alpha-amino acid.
The molecule <smiles>CC1=C(C(=CC=C1)C)N(CCOC)C(=O)CS(=O)(=O)O</smiles> is an organosulfonic acid that is 2-oxoethanesulfonic acid substituted by a (2,6-dimethylphenyl)(2-methoxyethyl)amino group at position 2. It is a metabolite of the herbicide dimethachlor. It has a role as a marine xenobiotic metabolite. It is an aromatic amide, an ether and an organosulfonic acid.
The molecule <smiles>[93Nb]</smiles> is the stable isotope of niobium with relative atomic mass 92.906378, 100 atom percent natural abundance and nuclear spin 9/2. It is also related to or classified as niobium atom .
The molecule <smiles>C[C@@H]1[C@H](OC(=O)[C@H]2[C@@]1(O[C@]3([C@@H]2C4=COC(=CC4=C(C3=O)Cl)/C=C/[C@@H](C)[C@@H](C)O)C)O)C</smiles> is an azaphilone isolated from Chaetomium globosum and has been shown to exhibit inhibitory activity against the brine shrimp (Artemia salina) and Mucor miehei. It has a role as a Chaetomium metabolite. It is a delta-lactone, an azaphilone, an enone, an organic heterotetracyclic compound, an organochlorine compound, a tertiary alcohol and a secondary alcohol.
The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CN(C=N3)C)C(=O)N(C[C@H]1OC)C)C)CC4=CC(=CC=C4)F</smiles> is N-[(5S,6S,9S)-8-[(3-fluorophenyl)methyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1-methyl-4-imidazolesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@H]2CCC3=CC=CC=C3N(C2=O)CC(=O)O.Cl</smiles> is a hydrochloride salt resulting from the reaction of benazepril with 1 mol eq. of hydrogen chloride. It is used as a prodrug for angiotensin-converting enzyme inhibitor benazeprilat in the treatment of hypertension and heart failure. It has a role as an EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor. It contains a benazepril(1+).
The molecule <smiles>C(C[C@H](C(=O)O)N)CN</smiles> is the D-enantiomer of ornithine. It is an intermediate metabolite produced in the urea cycle. It has a role as a mouse metabolite. It is an ornithine and a D-alpha-amino acid. It is a conjugate base of a D-ornithinium(1+). It is an enantiomer of a L-ornithine.
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CNC</smiles> is (3S,9R,10R)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)C(=O)NC3=CC=CC4=CC=CC=C43</smiles> is 1-[[(3R,9R,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]-1-methyl-3-(1-naphthalenyl)urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C(CN)C(=O)N</smiles> is an amino acid amide compound consisting of propionamide having a 3-amino substituent. It is a conjugate base of a beta-alaninium amide.
The molecule <smiles>CCCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@H]([C@H](CN(C2=O)C)OC)C)CC3CCCC3)C</smiles> is N-[(4S,7R,8R)-5-(cyclopentylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>O=C1OC([C@]2(C(=C)[C@@]34O[C@]56C(=O)O[C@]([C@@H]3OC(=O)C)(C)C([C@]6([C@]4(C)[C@H](C2)O)C(=O)O[C@H]5C)=C)C=C1)(C)C</smiles> is 7-hydroxydehydroaustin. Its functional parent is tetracarboxylic acid. It is also related to or classified as organooxygen compound.
The molecule <smiles>C1=C2C(=C3C=C(C(=O)C(=C3OC2=C(C(=C1Br)[O-])Br)Br)Br)C4=C(C(=C(C(=C4Cl)Cl)Cl)Cl)C(=O)[O-]</smiles> is a benzoate anion resulting from the removal of protons from the phenolic hydroxy group and the carboxy group of 2',4',5',7'-tetrabromo-2,3,4,5-tetrachlorofluorescein. It is a phenolate anion and a member of benzoates. It is a conjugate base of a 2',4',5',7'-tetrabromo-2,3,4,5-tetrachlorofluorescein.
The molecule <smiles>C[N+](C)(C)C[C@@H](CC(=O)[O-])OC(=O)CCCCCCCCCCCCCCC(=O)[O-]</smiles> is a dicarboxylic acid monoanion that is the conjugate base of O-hexadecanedioyl-L-carnitine; major spoecies at pH 7.3. It is a conjugate base of an O-hexadecanedioyl-L-carnitine.
The molecule <smiles>[C@@H]1([C@@H]([C@H]([C@H]([C@H]([C@@H]1O)OP(=O)(O)OC2[C@H]([C@H](C([C@H]([C@@H]2O)O)O)O)O)O)OP(=O)(O)O)O)O</smiles> is an inositol phosphate consisting of two units of 1L-myo-inositol phosphate in which the phosphate group of the first is joined to the 3-position of the second. It is a conjugate acid of a bis(1L-myo-inositol) 3,1'-phosphate 1-phosphate(3-).
The molecule <smiles>CCC(=O)N1C[C@H]([C@@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)C3=NOC(=C3)C)OC[C@H]1C)C)OC)C</smiles> is N-[(5S,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(1-oxopropyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-5-methyl-3-isoxazolecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO</smiles> is A hydroxypolyether that is nonaethylene glycol in which one of the terminal hydroxy functions is substituted by a lauryl (dodecyl) group. It has the role of nonionic surfactant. It has the role of hepatotoxic agent. It has the role of sclerotherapy agent. Its functional parent is nonaethylene glycol. It is also related to or classified as hydroxypolyether .
The molecule <smiles>COC1=CC=CC=C1NC(=O)N2[C@@H]([C@H]([C@@H]2C#N)C3=CC=CC=C3)CO</smiles> is (2R,3S,4S)-2-cyano-4-(hydroxymethyl)-N-(2-methoxyphenyl)-3-phenyl-1-azetidinecarboxamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C1C(=O)N(C(=CC2=NC(=CS2)C3=CC=C(C=C3)Cl)S1)CC(=O)NC4=C(N=CC=C4)Cl</smiles> is 2-[2-[[4-(4-chlorophenyl)-2-thiazolyl]methylidene]-4-oxo-3-thiazolidinyl]-N-(2-chloro-3-pyridinyl)acetamide. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C(CCCCCCC(=O)[O-])CCCCCCO</smiles> is a omega-hydroxy-long-chain fatty acid anion that is the conjugate base of 14-hydroxymyristic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It derives from a tetradecanoate. It is a conjugate base of a 14-hydroxymyristic acid.
The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)O[C@@H]2[C@@H]([C@H]([C@@H](O[C@@H]2C(=O)O)O[C@@H]3[C@H]([C@@H](O[C@@H]([C@@H]3O)CO)O)NC(=O)C)OC(=O)C)O)O[C@H]4[C@@H]([C@@H]([C@H]([C@@H](O4)C)O)OC(=O)C)O)O)O</smiles> is a polysaccharide derivative comprised of a [2)-alpha-L-Rhap(III)-(1->2)-alpha-L-Rhap(II)-(1->3)-beta-D-GalpA-(1->3)-beta-D-GalpNAc-(1->] tetrasaccharide repeat modified by the addition of an acetyl group to either O-3 or O-4 of many of the Rha(III) residues (60% to O-3; 30% to O-4). The structure provided is representative of that in Shigella flexneri serotype 6 and shows the most common repeating unit. It has a role as an antigen.
The molecule <smiles>CCBr</smiles> is A bromoalkane that is ethane carrying a bromo substituent. It is an alkylating agent used as a chemical intermediate in various organic syntheses. It has the role of alkylating agent. It has the role of local anaesthetic. It has the role of solvent. It has the role of carcinogenic agent. It has the role of refrigerant. It is also related to or classified as volatile organic compound, bromohydrocarbon, bromoalkane.
The molecule <smiles>CC[C@H](C)[C@@H](C(=O)NCC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(=O)/C=C/C2=CC(=CC=C2)C(F)(F)F)NC(=O)[C@H](CC(=O)O)NC(=O)C</smiles> is a mimotope of the pyruvate dehydrogenase E2 component (PDC-E2) comprising a {(2E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl}- group linked to the lipoated PDC-E2 core dodecapeptide (DKATIGFEVQEE) at N-6 of lysine. It has a role as a mimotope. It is a polypeptide and a lipopeptide.
The molecule <smiles>CN1CC[C@@H]2CC[C@@H]([C@H](O2)COC3=C(C=C(C=C3)C#N)C(=O)N(C[C@@H](CC1=O)C4=CC=CC=C4)C)OC</smiles> is LSM-40269. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3CC3)C(=O)N(C[C@H]1OC)C)C)CC4=CC=NC=C4</smiles> is N-[(5S,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(pyridin-4-ylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1CCN(CC1)N=O</smiles> is a nitrosamine that is piperidine in which the hydrogen attached to the nitrogen is replaced by a nitroso group. One of the many carcinogens detected in cigarette smoke, it is found in meat, cheese and spices that have been treated with the preservative sodium nitrite. It has a role as a carcinogenic agent, an apoptosis inducer, a mutagen and an environmental contaminant. It is a nitrosamine and a piperidine.
The molecule <smiles>C([C@@H]1[C@H]([C@H](C(O1)OP(=O)([O-])[O-])O)O)OP(=O)([O-])[O-]</smiles> is an organophosphate oxoanion arising from deprotonation of the phosphate OH groups of D-ribose 1,5-diphosphate; major species at pH 7.3. It is a conjugate base of a D-ribose 1,5-bisphosphate.
The molecule <smiles>O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(O)(O)=O)n1cc(Br)c(=O)[nH]c1=O</smiles> is A pyrimidine ribonucleoside 5'-monophosphate having 5-bromouracil as the pyrimidine component. Its functional parent is uridine 5'-monophosphate. It is also related to or classified as organobromine compound . It is also related to or classified as pyrimidine ribonucleoside 5'-monophosphate.