mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)C(=O)[C@H]1O</smiles> is A ribonucleotide that is the 3'-dehydro derivative of adenosine 5'-triphosphate. Its functional parent is ATP. It is also related to or classified as secondary alpha-hydroxy ketone . It is also related to or classified as ribonucleotide.
The molecule <smiles>CCCCC1=C(C=C2C[C@H](OC(=O)C2=C1O)CC/C=C/C)O</smiles> is an isochromane that is 3,4-dihydroisocoumarin with a butyl substituent at position 7, hydroxy substituents at positions 6 and 8 and a 3E-pent-3-en-1-yl group at position 3. It is isolated from an endophytic fungus, Geotrichum. It has a role as a metabolite, an antimalarial, an antifungal agent and an antitubercular agent. It is a member of isochromanes and a member of phenols. It derives from a 3,4-dihydroisocoumarin.
The molecule <smiles>CC[C@H](C)[C@@H](C(=O)N[C@@H](C)CCCC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC[C@H](CN)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)N)C(=O)NCC(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)O)N</smiles> is a glycopeptide that consists of phenylalanyl, (5R)-5-(beta-D-galactopyranosyloxy)lysyl, glycyl. alpha-glutamyl, glutaminyl, glycyl, prolyl, lysyl, glycyl, alpha-glutamyl and threonine residues coupled in sequence with an isostere-modified Ile-AlaPsi(CH2CH2)Gly tripeptoid unit attached to the amino terminus.
The molecule <smiles>Fc1ccc(cc1)C(OCCN1CCN(CCCc2ccccc2)CC1)c1ccc(F)cc1</smiles> is an N-alkylpiperazine that consists of piperazine bearing 2-bis(4-fluorophenyl)methoxy]ethyl and 3-phenylpropyl groups at positions 1 and 4 respectively. Potent, competitive inhibitor of dopamine uptake (Ki = 1 nM for inhibition of striatal dopamine uptake). Has > 100-fold lower affinity for the noradrenalin and 5-HT uptake carriers. Also a potent sigma ligand (IC50 = 48 nM). Centrally active following systemic administration. It has the role of dopamine uptake inhibitor. It is also related to or classified as ether . It is also related to or classified as organofluorine compound . It is also related to or classified as N-alkylpiperazine, tertiary amino compound.
The molecule <smiles>C1(C)(C)CCC(C(=C1\C=C\C(=C\C=C\C(=C\C(=O)O)\C)\C)CO)O</smiles> is A retinoid that consists of all-trans-retinoic acid bearing two hydroxy substituents at positions 4 and 18. Its functional parent is all-trans-retinoic acid. It is a conjugate acid of all-trans-4,18-dihydroxyretinoate. It is also related to or classified as secondary allylic alcohol . It is also related to or classified as retinoid . It is also related to or classified as dihydroxy monocarboxylic acid.
The molecule <smiles>IC1=CC=C(NC(=N)NC2C3CC4CC(C3)CC2C4)C=C1</smiles> is iPAG is a potent sigma-receptor antagonist. It is also related to or classified as organic molecular entity.
The molecule <smiles>S1c2ccccc2Sc2ccccc12</smiles> is the organosulfur heterocyclic compound that is the parent compound of the thianthrenes, a tricyclic structure comprising two benzene rings fused to the b and e sides of 1,4-dithin. It is also related to or classified as mancude organic heterotricyclic parent, thianthrenes, organosulfur heterocyclic compound.
The molecule <smiles>COC1=CC(=CC(=C1O)O)C2=CC(=O)C3=C(C=C(C=C3O2)O)O</smiles> is the 3'-O-methyl ether of tricetin. It has a role as an antioxidant and a metabolite. It is a monomethoxyflavone, a tetrahydroxyflavone and a member of 3'-methoxyflavones. It derives from a tricetin. It is a conjugate acid of a 3'-O-methyltricetin(1-).
The molecule <smiles>[O-][Cr]([O-])([O-])=O</smiles> is tetraoxidochromate(3-). It is also related to or classified as chromium oxoanion, trivalent inorganic anion.
The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)N[C@@H](CC(C)C)C(=O)O</smiles> is an L-leucine derivative resulting from the formal condensation of the carboxy group of arachidonic acid with the amino group of L-leucine. It is a L-leucine derivative and a N-(fatty acyl)-L-alpha-amino acid. It derives from an arachidonic acid. It is a conjugate acid of a N-arachidonoyl-L-leucinate.
The molecule <smiles>Fc1ccc(cc1)C(OCC[NH+]1CC[NH+](CCCc2ccccc2)CC1)c1ccc(F)cc1</smiles> is A organic cation obtained by protonation of the two tertiary amino functions of vanoxerine. It is a conjugate acid of vanoxerine. It is also related to or classified as organic cation, ammonium ion derivative.
The molecule <smiles>CC(=C)C1CCC(C)(O)C(=O)C1</smiles> is A limonene monoterpenoid that consists of cyclohexanone bearing hydroxy and methyl substituents at position 2 as well as an isopropenyl substituent at position 5. It is also related to or classified as tertiary alpha-hydroxy ketone . It is also related to or classified as limonene monoterpenoid.
The molecule <smiles>[NH-][NH-]</smiles> is hydrazine-1,2-diide. It is a conjugate acid of diazanetriide. It is also related to or classified as nitrogen hydride.
The molecule <smiles>C1(C)(CO)CCC(C(=C1\C=C\C(=C\C=C\C(=C\C(=O)[O-])\C)\C)C)O</smiles> is A retinoid anion that is the conjugate base of all-trans-4,16-dihydroxyretinoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as retinoid anion, hydroxy monocarboxylic acid anion.
The molecule <smiles>[H]C(=NNC(N)=S)C1=C(N)C=CC=N1</smiles> is A thiosemicarbazone resulting from the formal condensation of the formyl group of 3-aminopicolinaldehyde with the non-thioacylated amino group of hydrazinecarbothioamide. It is a ribonucleotide reductase inhibitor that exhibits anti-cancer properties. It has the role of radiosensitizing agent. It has the role of antineoplastic agent. It has the role of iron chelator. It has the role of neuroprotective agent. It has the role of apoptosis inducer. It has the role of EC 1.17.4.1 (ribonucleoside-diphosphate reductase) inhibitor. Its functional parent is 3-aminopicolinaldehyde. It is also related to or classified as thiosemicarbazone . It is also related to or classified as aminopyridine.
The molecule <smiles>C(=N/NC(=O)C=1C=CN=CC1)\C2=C(O)C=CC=C2</smiles> is salinazid. It is also related to or classified as pyridinemonocarboxylic acid, aromatic carboxylic acid.
The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)NCCC1=CNC2=C1C=C(C=C2)O</smiles> is an N-acylserotonin obtained by formal condensation of the carboxy group of oleoic acid with the primary amino group of serotonin. It derives from an oleic acid.
The molecule <smiles>Cl.Cl.Fc1ccc(cc1)C(OCCN1CCN(CCCc2ccccc2)CC1)c1ccc(F)cc1</smiles> is A hydrochloride salt that is obtained by reaction of vanoxerine with two equivalents of hydrogen chloride. Potent, competitive inhibitor of dopamine uptake (Ki = 1 nM for inhibition of striatal dopamine uptake). Has > 100-fold lower affinity for the noradrenalin and 5-HT uptake carriers. Also a potent sigma ligand (IC50 = 48 nM). Centrally active following systemic administration. It has the role of dopamine uptake inhibitor. It is also related to or classified as hydrochloride.
The molecule <smiles>O[C@H]1C[C@](CCC1)(C2=C(O)C=C(C(CCCCCCO)(C)C)C=C2)[H]</smiles> is (+/-)-CP 47,497-C7-Hydroxy metabolite.  It is also related to or classified as alkylbenzene . It is also related to or classified as ring assembly.
The molecule <smiles>O1C([C@@H](O)[C@H](O)C(OC(=O)/C=C/C2=CC(O)=C(O)C=C2)[C@@H]1OC3=C(O)C(O)=C(C=C3)C(=O)/C=C/C4=CC(O)=C(OC)C=C4)COC(=O)C</smiles> is Okanin 4-methyl ether 4'-O-(2''-O-caffeoyl-6''-O-acetylglucoside). It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>C1(C)(CO)CCC(C(=C1\C=C\C(=C\C=C\C(=C\C(=O)O)\C)\C)C)O</smiles> is A retinoid that consists of all-trans-retinoic acid bearing two hydroxy substituents at positions 4 and 16. Its functional parent is all-trans-retinoic acid. It is a conjugate acid of all-trans-4,16-dihydroxyretinoate. It is also related to or classified as secondary allylic alcohol . It is also related to or classified as retinoid . It is also related to or classified as dihydroxy monocarboxylic acid.
The molecule <smiles>C/C=C/C(N(C(CC)C(N(C)C)=O)CCC)=O</smiles> is cropropamide. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CCCCCC[N+](=O)[O-]</smiles> is a primary nitroalkane that is hexane substituted by a nitro group at position 1. It has a role as a human urinary metabolite. It derives from a hydride of a hexane.
The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2OP(=O)(O)O)CCC4=C3C=CC(=C4)OC(=O)N(CCCl)CCCl</smiles> is a steroid phosphate which is the 17-O-phospho derivative of estramustine. It is a steroid phosphate, a carbamate ester and an organochlorine compound. It derives from an estramustine. It is a conjugate acid of an estramustine phosphate(2-).
The molecule <smiles>NC(=O)C1=CN([C@H](O)CC1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](OP(O)(O)=O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O</smiles> is A tetrahydronicotinamide adenine dinucleotide obtained by formal stero- and regioselective hydration across the 2,3-double bond in the nicotinyl ring of NADPH, with the hydroxy group located at position 2, having (R)-configuration. Its functional parent is NADPH. It is a conjugate acid of (R)-NADPHX(4-).  It is also related to or classified as hemiaminal . It is also related to or classified as tetrahydronicotinamide adenine dinucleotide.
The molecule <smiles>O1C(C(O)C(O)C(O)C1OC=2C=C3OC(=O)C(C(C)(C)C=C)=CC3=CC2OC)CO</smiles> is 3-(1,1-Dimethylallyl)scopoletin 7-glucoside.  It is also related to or classified as glycoside . It is also related to or classified as coumarins.
The molecule <smiles>C[C@H]1/C=C/C=C/CC/C=C/C=C/C=C/C=C/C(CC2C(C(C[C@](O2)(CC(C(CCC(CC(CC(CC(=O)O[C@H]([C@@H]([C@@H]1O)C)C)O)O)O)O)O)O)O)C(=O)O)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)C)O)N)O</smiles> is a polyene macrolide antibiotic; part of the nystatin complex produced by several Streptococcus species. It is a member of nystatins and a carboxylic acid.
The molecule <smiles>C1=NC2=NC=NC(=C2N1)C(=O)N</smiles> is an aromatic amide that is purine bearing a carboxamido substituent at position 6. It is a member of purines, an aromatic amide and a monocarboxylic acid amide.
The molecule <smiles>C1(C)(C)CCCC(=C1\C=C\C(=C\C=C\C(=C\C(=O)[O-])\C)\C)CO</smiles> is A retinoid anion that is the conjugate base of all-trans-18-hydroxyretinoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as retinoid anion, hydroxy monocarboxylic acid anion.
The molecule <smiles>OC[C@H]1OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A UDP-sugar having D-glucose as the sugar component. It is a conjugate acid of UDP-D-glucose(2-). It is also related to or classified as UDP-sugar .
The molecule <smiles>CC[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=CC(=O)CC[C@H]34</smiles> is a 17beta-hydroxy steroid, a 3-oxo-Delta(4) steroid and a terminal acetylenic compound. It has a role as a contraceptive drug, a progestin, a synthetic oral contraceptive and a female contraceptive drug. It derives from a norgestrel. It is an enantiomer of a dexonorgestrel.
The molecule <smiles>NC(=O)C1=CN([C@@H](O)CC1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](OP(O)(O)=O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O</smiles> is A tetrahydronicotinamide adenine dinucleotide obtained by formal stereo- and regioselective hydration across the 2,3-double bond in the nicotinyl ring of NADPH, with the hydroxy group located at position 2, having (S)-configuration. Its functional parent is NADPH. It is a conjugate acid of (S)-NADPHX(4-).  It is also related to or classified as hemiaminal . It is also related to or classified as tetrahydronicotinamide adenine dinucleotide.
The molecule <smiles>C1=CC=C2C(=C1)C(=CN2)CCCC(=O)NCCOCCOCCOCCOCCOCCC(=O)NC(CCCCNC(=O)C3=CC=C(O3)[N+](=O)[O-])C(=O)N</smiles> is a furan having a nitro group at position 5 and a carboxamido group in turn bearing a long-chain multifunctional N-alkyl group at position 2. It is a C-nitro compound, a member of furans, a polyether, a member of indoles and a monocarboxylic acid amide.
The molecule <smiles>C1(C)(CO)CCCC(=C1\C=C\C(=C\C=C\C(=C\C(=O)[O-])\C)\C)C</smiles> is A retinoid anion that is the conjugate base of all-trans-16-hydroxyretinoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as retinoid anion, hydroxy monocarboxylic acid anion.
The molecule <smiles>[NH3+][C@H]1[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)O[C@H](CO)[C@@H](O)[C@@H]1O</smiles> is A nucleotide-sugar oxoanion that is the conjugate base of UDP-alpha-D-glucosamine, arising from deprotonation of the diphosphate group and protonation of the amino group; major species at pH 7.3. It is also related to or classified as nucleotide-sugar oxoanion.
The molecule <smiles>C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@H]([C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)O)C)C)(C)C=O)O</smiles> is a pentacyclic triterpenoid that is olean-12-ene substituted by hydroxy groups at positions 3 and 16, an oxo group at position 23 and a carboxy group at position 28 (the 3beta,16alpha stereoisomer). It has a role as an anti-inflammatory agent and a metabolite. It is a pentacyclic triterpenoid, a hydroxy monocarboxylic acid and an aldehyde. It derives from a hydride of an oleanane.
The molecule <smiles>COc1cc(COc2cc(N)c(Cl)cc2C(=O)CCC2CCN(CCNS(C)(=O)=O)CC2)cc(OC)c1</smiles> is an aromatic ether that is the 3,5-dimethoxybenzyl derivative of N-(2-{4-[3-(4-amino-5-chloro-2-hydroxyphenyl)-3-oxopropyl]piperidin-1-yl}ethyl)methanesulfonamide. A potent and selective 5-HT4 antagonist, with a pKi of 9.1 at 5-HT4 receptors in guinea pig striatal membranes and greater than 1000-fold selectivity over 5-HT1A, 2C, 3 and D1, D2, M1, M2, AT1, B1 and alpha1C receptors. The ketone group gives RS 39604 a relatively long half life; it is also orally active and so suitable for in vivo studies. It has the role of serotonergic antagonist.  It is also related to or classified as sulfonamide . It is also related to or classified as piperidines, aromatic ether, aromatic ketone, monochlorobenzenes.
The molecule <smiles>S1C(NCC2=CC=CC=C2)=NC=C1C(O)=O</smiles> is 2-(benzylamino)-1,3-thiazole-5-carboxylic acid. It is also related to or classified as aromatic carboxylic acid, thiazoles.
The molecule <smiles>S(OC1=C(OC=2C(C1=O)=C(O)C=C(OC)C2)C3=CC=C(OC)C=C3)(O)(=O)=O</smiles> is Kaempferol 7,4'-dimethyl ether 3-O-sulfate. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>C[C@H](CC1=CC(=C(C=C1)O)OC)[C@@H](C)CC2=CC(=C(C=C2)O)OC</smiles> is a lignan that is 2,3-dimethylbutane substituted by 2-methoxyphenol groups at positions 1 and 4 respectively. It has been isolated from the bark of Machilus robusta. It has a role as a plant metabolite. It is a lignan and a member of guaiacols.
The molecule <smiles>C1(C)(CO)CCCC(=C1\C=C\C(=C\C=C\C(=C\C(=O)O)\C)\C)C</smiles> is A retinoid that consists of all-trans-retinoic acid bearing an hydroxy substituent at position 16. Its functional parent is all-trans-retinoic acid. It is a conjugate acid of all-trans-16-hydroxyretinoate. It is also related to or classified as retinoid . It is also related to or classified as hydroxy monocarboxylic acid.
The molecule <smiles>CCCCCCCCCCCCCCCCCCC(O)CCCCCCC</smiles> is A secondary fatty alcohol that is hexacosane substituted by a hydroxy group at position 8. It is also related to or classified as secondary fatty alcohol . It is also related to or classified as hexacosanol.
The molecule <smiles>N[C@H]1[C@@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)O[C@H](CO)[C@@H](O)[C@@H]1O</smiles> is A UDP-amino sugar having alpha-D-glucosamine as the amino-sugar component. It is a conjugate acid of UDP-alpha-D-glucosamine(1-). It is also related to or classified as UDP-amino sugar.
The molecule <smiles>C=CCNC1=NC(=NC(=N1)N2CCN(CC2)C(C3=CC=C(C=C3)F)C4=CC=C(C=C4)F)NCC=C</smiles> is a triamino-1,3,5-triazine compound having allylamino substituents at the 2- and 4-positions and a 4-(bis(p-fluorophenyl)methyl)-1-piperazinyl group at the 6-position. It has a role as a central nervous system stimulant. It is a triamino-1,3,5-triazine and a member of piperazines.
The molecule <smiles>[H+].COc1cc(COc2cc(N)c(Cl)cc2C(=O)CCC2CCN(CCNS(C)(=O)=O)CC2)cc(OC)c1</smiles> is an organic cation obtained by protonation of RS 39604. It is also related to or classified as organic cation, ammonium ion derivative.
The molecule <smiles>O1C(C(=C([C@@H]1CO)[O-])O)=O</smiles> is an organic anion that is the conjugate base of dehydro-L-arabinono-1,4-lactone, arising from selective deprotonation of the 3-hydroxy group; major species at pH 7.3. It is also related to or classified as organic anion.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC(CCCCCCCCC)CCCCCCCC(=O)O</smiles> is a FAHFA (fatty acid ester of a hydroxy fatty acid) obtained by formal condensation of the carboxy group of palmitic acid with the hydroxy group of 9-hydroxyoctadecanoic acid (9-hydroxystearic acid). It has a role as a human metabolite, a hypoglycemic agent and an anti-inflammatory agent. It is a FAHFA and a long-chain fatty acid. It derives from a hexadecanoic acid and an octadecanoic acid. It is a conjugate acid of a 9-PAHSA(1-).
The molecule <smiles>C1C(C(=C(C(C1)=O)C)\C=C\C(=C/C=C/C(=C/C(=O)O)/C)\C)(C)C</smiles> is A retinoid that consists of 9-cis-retinoic acid bearing an oxo substituent at position 4 on the cyclohexenyl ring. It has the role of human xenobiotic metabolite. Its functional parent is 9-cis-retinoic acid. It is a conjugate acid of 9-cis-4-oxoretinoate. It is also related to or classified as retinoid . It is also related to or classified as enone .
The molecule <smiles>C1=CC=C(C(=C1F)CN2C=C(N=N2)C(=O)N)F</smiles> is rufinamide. It is also related to or classified as heteroarene . It is also related to or classified as aromatic amide.
The molecule <smiles>[C@H]([C@@H](C(=O)O)O)(C(=O)O)O</smiles> is the D-enantiomer of tartaric acid. It has a role as an Escherichia coli metabolite. It is a conjugate acid of a D-tartrate(1-). It is an enantiomer of a L-tartaric acid.
The molecule <smiles>COc1cc(cc(C)c1C(C)=O)C(O)=O</smiles> is A methoxybenzoic acid having a single methoxy group at the 3-position together with acetyl and methyl substituents at the 4- and 5-positions respectively. Its functional parent is benzoic acid. It is a conjugate acid of macrophomate. It is also related to or classified as methoxybenzoic acid.
The molecule <smiles>C1[C@@H](N=C(S1)C2=NC3=C(S2)C=C(C=C3)O)C(=O)[O-]</smiles> is the conjugate base of Photinus luciferin; major species at pH 7.3. It is a conjugate base of a Photinus luciferin. It is an enantiomer of an ent-Photinus luciferin(1-).
The molecule <smiles>Cl.COc1cc(COc2cc(N)c(Cl)cc2C(=O)CCC2CCN(CCNS(C)(=O)=O)CC2)cc(OC)c1</smiles> is A hydrochloride salt obtained by mixing equimolar amounts of RS 39604 with hydrochloric acid. A potent and selective 5-HT4 antagonist, with a pKi of 9.1 at 5-HT4 receptors in guinea pig striatal membranes and greater than 1000-fold selectivity over 5-HT1A, 2C, 3 and D1, D2, M1, M2, AT1, B1 and alpha1C receptors. The ketone group gives RS 39604 a relatively long half life; it is also orally active and so suitable for in vivo studies. It has the role of serotonergic antagonist. It is also related to or classified as hydrochloride.
The molecule <smiles>[H][C@@]12CC(C)(C)CC[C@@]1([C@H](O)C[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O)[C@@](C)(C=O)[C@]3([H])CC[C@@]12C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> is A beta-D-glucoside that is quillaic acid in which the carboxy group at position 28 is substituted by a beta-D-glucopyranoside group. It has the role of plant metabolite. Its functional parent is quillaic acid. It is also related to or classified as beta-D-glucoside . It is also related to or classified as triterpenoid saponin, monosaccharide derivative.
The molecule <smiles>C[C@@H](O)COC1=CN2N=CN=C(OC3=C(F)C4=C(NC(C)=C4)C=C3)C2=C1C</smiles> is A secondary alcohol resulting from the hydrolysis of the carboxylic ester group of brivanib alaninate. It is a dual VEGFR-2/FGFR-1 kinase inhibitor whose alanine prodrug, brivanib alaninate is currently under development as an oral agent for the treatment of cancer. It has the role of antineoplastic agent. It has the role of angiogenesis inhibitor. It has the role of drug metabolite. 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 apoptosis inducer.   It is also related to or classified as secondary alcohol . It is also related to or classified as fluoroindole, aromatic ether, diether, pyrrolotriazine.
The molecule <smiles>C1=CC(=CC(=C1)S(=O)(=O)O)NC2=NC(=NC(=N2)N)Cl</smiles> is a diamino-1,3,5-triazine with the amino groups situated at C-2 and C-4 and with a chloro group at C-6; the amino group at C-4 is substituted with a 2-sulfophenyl group. It is a diamino-1,3,5-triazine and an arenesulfonic acid. It is a conjugate acid of a 2-amino-6-chloro-4-(3-sulfonatoanilino)-1,3,5-triazine.
The molecule <smiles>C1C(C(=C(C(C1)=O)C)\C=C\C(=C/C=C/C(=C/C(=O)[O-])/C)\C)(C)C</smiles> is A retinoid anion that is the conjugate base of 9-cis-4-oxoretinoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as retinoid anion, oxo monocarboxylic acid anion.
The molecule <smiles>OC1=C2C(=C(C=C1Br)C)C=CC=N2</smiles> is tilbroquinol. It is also related to or classified as organohalogen compound . It is also related to or classified as quinolines.
The molecule <smiles>CC[C@H](C(=O)[O-])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 acyl-CoA oxoanion arising from deprotonation of the phosphate, diphosphate and carboxy groups of (2R)-ethylmalonyl-CoA; major species at pH 7.3. It is a carboxylic acid anion and an omega-carboxyacyl-CoA(5-). It is a conjugate base of a (R)-ethylmalonyl-CoA.
The molecule <smiles>O1C(C(=C([C@@H]1CO)O)O)=O</smiles> is A gamma-lactone that is 5-(hydroxymethyl)furan-2(5H)-one substituted at positions 3 and 4 by hydroxy groups (the 5S-stereoisomer). It is a conjugate acid of dehydro-L-arabinono-1,4-lactone(1-). It is also related to or classified as gamma-lactone .
The molecule <smiles>NC[C@@H]1O[C@@H](Cc2c(O)c(O)ccc12)C12CC3CC(CC(C3)C1)C2</smiles> is an isochromene that is 3,4-dihydroisochromene-5,6-diol bearing additional aminomethyl and 1-adamantyl substituents at positions 1 and 3 respectively (the 1R,3S-diastereomer). Potent and selective dopamine D1-like receptor agonist (pEC50 values are 8.97 and < 5 for D1-like and D2-like receptors respectively). Displays anti-Parkinsonian activity following oral administration in vivo. It has the role of antiparkinson drug. It has the role of dopamine agonist. It is also related to or classified as catechols . It is also related to or classified as isochromenes, primary amino compound, adamantanes.
The molecule <smiles>CC(=CCC/C(=C/C(=O)[O-])/C)C</smiles> is an unsaturated fatty acid anion that is the conjugate base of geranic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a geranic acid.
The molecule <smiles>[H][C@]12C=C[C@H](O)[C@@H]3Oc4c(OC)ccc5C[C@H]1[NH+](C)CC[C@@]23c45</smiles> is the conjugate acid of codeine arising from protonation of the tertiary amino group; major species at pH 7.3. It is a conjugate acid of codeine. It is also related to or classified as ammonium ion derivative.