mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1c(O)ccc2c1oc(-c1ccc(O)c(O)c1)c(O)c2=O</smiles> is A  flavone C-glycoside that is fisetin substituted by a beta-D-glucopyranosyl residue at position 8 via a C-glycosidic linkage. It has the role of plant metabolite. Its functional parent is fisetin. It is also related to or classified as 3'-hydroxyflavonoid . It is also related to or classified as tetrahydroxyflavone . It is also related to or classified as 7-hydroxyflavonol . It is also related to or classified as flavone C-glycoside.
The molecule <smiles>O=C(C(CC1=C(OC)C(=C(O)C=C1C)C)C)CC(O)C</smiles> is Tagetolone. It is also related to or classified as phenols . It is also related to or classified as methoxybenzenes.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCC(C(=O)N[C@@H](COP(=O)([O-])O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1O[C@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)O)[C@@H](CCCCCCCCCCCCCCC)O)O</smiles> is a mannosylinositol phosphorylceramide(1-) having a tetracosanoyl group attached to the ceramide nitrogen, with hydroxylation at C-2 of the very-long-chain fatty acid. It is a conjugate base of a Man-beta1-2-Ins-1-P-Cer(d18:0/2-OH-24:0).
The molecule <smiles>CC(C(O)=O)C(O)=O</smiles> is A dicarboxylic acid that is malonic acid in which one of the methylene hydrogens is substituted by a methyl group. It has the role of human metabolite. Its functional parent is malonic acid. It is a conjugate acid of methylmalonate(1-). It is also related to or classified as C4-dicarboxylic acid.
The molecule <smiles>NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(OC(C)=O)[O-])[C@@H](O)[C@H]3O</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH group of acetyl-AMP; major species at pH 7.3. It is also related to or classified as acyl-AMP(1-) .
The molecule <smiles>C1(=CC=CC2=C1C(C=3[C@@H]4[C@H]([C@@](CC3O2)(C)OC4=O)O)=O)O</smiles> is A member of the class of xanthones that is agnestin A in which the double bond between positions 3 and 4 has been reduced and the carboxlic acid group at position 1 forms a single bond with the carbon atom at position 3 resulting in a cyclic ester. It has been isolated from the fungus Paecilomyces variotti. It has the role of fungal metabolite. It is also related to or classified as phenols . It is also related to or classified as secondary alcohol . It is also related to or classified as gamma-lactone . It is also related to or classified as organic heterotetracyclic compound, xanthones.
The molecule <smiles>C(C[N+](C)(C)C)OP(=O)([O-])OC[C@H](OC(CCCC(=O)[O-])=O)CO</smiles> is the conjugate base of 2-glutaroyl-sn-glycero-3-phosphocholine, obtained by deprotonation of the free carboxy group; major species at pH 7.3. It is also related to or classified as organic molecular entity.
The molecule <smiles>O1C(C(O)C(O)C(O)C1OC2=C3OC=CC3=C(OC)C4=C2OC(=O)C=C4)CO</smiles> is 9-Hydroxy-4-methoxypsoralen 9-glucoside.  It is also related to or classified as glycoside . It is also related to or classified as coumarins.
The molecule <smiles>CN1CCC[C@H]1CC(C)=O</smiles> is A 1-(1-methylpyrrolidin-2-yl)acetone that has S configuration.  It is also related to or classified as 1-(1-methylpyrrolidin-2-yl)acetone . It is also related to or classified as pyrrolidine alkaloid.
The molecule <smiles>C=C1C=CC=C1</smiles> is an organic cyclic compound that consists of cyclopentadiene bearing a methylene substituent. The parent of the class of fulvenes. It is also related to or classified as fulvenes .
The molecule <smiles>COCC(=O)N1[C@H]([C@@H]([C@@H]1C#N)C2=CC=C(C=C2)C3=CCCCC3)CO</smiles> is (2R,3R,4R)-3-[4-(1-cyclohexenyl)phenyl]-4-(hydroxymethyl)-1-(2-methoxy-1-oxoethyl)-2-azetidinecarbonitrile. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)COP(=O)(O)O)O)C)O)F)C</smiles> is a steroid phosphate that is the 21-O-phospho derivative of betamethasone. It has a role as an anti-inflammatory agent and an immunosuppressive agent. It is a steroid phosphate, an 11beta-hydroxy steroid, a fluorinated steroid, a 17alpha-hydroxy steroid, a 20-oxo steroid, a 3-oxo-Delta(1),Delta(4)-steroid and a tertiary alpha-hydroxy ketone. It derives from a betamethasone. It is a conjugate acid of a betamethasone phosphate(2-).
The molecule <smiles>O=C1C2=C(O)C3=C(O[C@H]4O[C@H](CO)[C@H]([C@H]4O)O)C=C(OC)C=C3C=C2OC(=C1)C</smiles> is Rubrofusarin-6-O-alpha-D-ribofuranoside. It is also related to or classified as glycoside . It is also related to or classified as benzochromenone.
The molecule <smiles>CC1=CC(=O)C(CC([O-])=O)C1(C)C</smiles> is A 4-oxo monocarboxylic acid anion resulting from the removal of a proton from the carboxylic acid group of (2,2,3-trimethyl-5-oxocyclopent-3-en-1-yl)acetic acid. Its functional parent is acetate. It is also related to or classified as 4-oxo monocarboxylic acid anion, cyclic ketone.
The molecule <smiles>C[C@@H]1[C@H]([C@@H]([C@@H](C(O1)OC\\2CC(C(C(CC(=O)CC(CC(CC(CC(=O)CCCC(=O)CC(=O)OC(C(/C=C/C=C/C=C/C=C/C=C/C=C/C=C2)C)C(C)CC(C)C(CC(=O)C3=CC=C(C=C3)N)O)O)O)O)O)C(=O)O)O)O)N)O</smiles> is a 38-membered ring lactone containing seven (E)-double bonds between positions 22 and 35 and substituted by hydroxy groups at positions 9, 11, 13, 17 and 19, oxo groups at positions 3, 7 and 15, a carboxy group at position 18, a 3-amino-3,6-dideoxymannopyranosyloxy group at position 21, a methyl group at position 36 and a 7-(4-aminophenyl)-5-hydroxy-4-methyl-7-oxoheptan-2-yl group at position 37. It is the major component of candicidin, a mixture of antifungal heptaene macrolides obtained from a strain of Streptomyces griseus. It has a role as a bacterial metabolite and an antifungal drug. It is a macrolide antibiotic and a polyene antibiotic.
The molecule <smiles>[H][C@]1(O[C@@H](C)[C@]([H])(O[C@@H]2OC[C@@H](O)[C@]([H])(O[C@@H]3OC[C@](O)(CO)[C@H]3O)[C@H]2O)[C@@H](O)[C@H]1O)O[C@@H]1[C@@H](O)[C@@H](O)CO[C@H]1OC(=O)[C@]12CCC(C)(C)C[C@@]1([H])C1=CC[C@]3([H])[C@@]4(C)C[C@H](O)[C@H](O[C@]5([H])O[C@H](CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H](O)[C@H]5O)[C@@](C)(CO)[C@]4([H])CC[C@@]3(C)[C@]1(C)C[C@H]2O</smiles> is polygalacin D3. It has the role of metabolite. It is also related to or classified as triterpenoid saponin.
The molecule <smiles>C1[C@H]([C@H]([C@H](O[C@]1(C(=O)O)O[C@@H]2C[C@@](O[C@@H]([C@@H]2O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)[C@H](CO)O)OP(=O)(O)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)[C@H](CO[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)[C@H](CO)O)O)O)O)O)OP(=O)(O)O)O[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)[C@@H](CO)O)(C(=O)O)OC[C@@H]7[C@H]([C@@H]([C@H]([C@@H](O7)OC[C@@H]8[C@H]([C@@H]([C@H]([C@H](O8)OP(=O)(O)O)N)O)O)N)O)OP(=O)(O)O)[C@@H](CO)O)O)O</smiles> is an amino octasaccharide made up from one alpha-D-glucose residue, three L-alpha-D-Hep residues (two of which are monophosphorylated), two alpha-Kdo residues and two monophosphorylated alpha-D-glucosamine residues (one of which is at the reducing end). It is an oligosaccharide phosphate, a glucosamine oligosaccharide and an amino octasaccharide.
The molecule <smiles>OCCP(O)(O)=O</smiles> is A phosphonic acid consisting of ethanol with the phospho group at the 2-position. Its functional parent is phosphonic acid. It is a conjugate acid of 2-hydroxyethylphosphonic acid(1-). It is also related to or classified as phosphonic acids.
The molecule <smiles>O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1OP(=O)([O-])[O-])CC=CCCCC=CCC=CCC=CCCCCC</smiles> is (3E,8Z,11Z,14Z)-icosatetraenoyl-CoA(4-). It is also related to or classified as trans-3-enoyl-CoA(4-) . It is also related to or classified as polyunsaturated fatty acyl-CoA(4-) .
The molecule <smiles>CCCCCOC1=CC=CC=C1/C(=C\\SC)/[N+]2=CNC=C2</smiles> is an imidazolium ion resulting from the protonation of the nitrogen at position 3 of the imidazole group of neticonazole. It is a conjugate acid of a neticonazole.
The molecule <smiles>C=1C=COC1[C@H](O)C#N</smiles> is optically active cyanohydrin that can be produced using the (S)-hydroxynitrile lyase from Hevea brasiliensis (https://doi.org/10.1016/0040-4020(96)00354-7). It is also related to or classified as cyanohydrin .
The molecule <smiles>CC(=O)NCCC[NH2+]CCCC[NH3+]</smiles> is a doubly-charged ammonium ion arising from protonation of the primary and secondary amino groups of N(1)-acetylspermidine; major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a N(1)-acetylspermidine.
The molecule <smiles>[H][C@]1(O[C@@H](C)[C@]([H])(O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O)O[C@@H]1[C@@H](O)[C@@H](O)CO[C@H]1OC(=O)[C@]12CCC(C)(C)C[C@@]1([H])C1=CC[C@]3([H])[C@@]4(C)C[C@H](O)[C@H](O[C@]5([H])O[C@H](CO[C@@H]6O[C@H](CO[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H](O)[C@H]5O)C(CO)(CO)[C@]4([H])CC[C@@]3(C)[C@]1(C)C[C@H]2O</smiles> is deapioplatycoside E. It has the role of metabolite. It is also related to or classified as triterpenoid saponin.
The molecule <smiles>C[C@@H]([C@H](P(=O)(O)O)SC[C@@H](C(=O)O)N)O</smiles> is an L-cysteine thioether in which the thiol hydrogen is replaced by a (1R,2S)-2-hydroxy-1-phosphonopropyl group It is a L-cysteine thioether, a member of phosphonic acids and a secondary alcohol. It is a conjugate acid of a (1R,2S)-1-(S-L-cysteinyl)-2-hydroxypropylphosphonate(2-).
The molecule <smiles>CCOC(=O)C1=C(N(C2=CC(=C(C(=C21)[N+](=O)[O-])O)[N+](=O)[O-])C)C</smiles> is 5-hydroxy-1,2-dimethyl-4,6-dinitro-3-indolecarboxylic acid ethyl ester. It is also related to or classified as indolyl carboxylic acid.
The molecule <smiles>CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@@H](CN([C@H](CO2)C)C(=O)C3=CC=NC=C3)C)OC)C</smiles> is N-[(5R,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-[oxo(pyridin-4-yl)methyl]-11-oxa-3,8-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>CCCCCCCCCCCCCC/C=C\\OC[C@H](COP(=O)([O-])OCC[NH3+])OC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC</smiles> is a 1-(Z)-alk-1-enyl-2-acyl-sn-glycero-3-phosphoethanolamine zwitterion in which the alk-1-enyl and acyl groups are specified as (1Z-hexadecenyl) and arachidonoyl respectively. It is a 1-(Z)-alk-1-enyl-2-acyl-sn-glycero-3-phosphoethanolamine zwitterion and a 1-O-(1Z-hexadecenyl)-2-acyl-sn-glycero-3-phosphoethanolamine zwitterion. It is a tautomer of a 1-(1Z-hexadecenyl)-2-arachidonoyl-sn-glycero-3-phosphoethanolamine.
The molecule <smiles>O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1OP(=O)([O-])[O-])CCC=CCC=CCC=CCCCCC</smiles> is (4Z,7Z,10Z)-hexadecatrienoyl-CoA(4-). It is also related to or classified as polyunsaturated fatty acyl-CoA(4-) . It is also related to or classified as long-chain 3-substituted propanoyl-CoA(4-) .
The molecule <smiles>C1=CC=C2C(=C1)C(=CN2)C(C#N)SC[C@@H](C(=O)O)N</smiles> is an S-conjugate that is the S-cyano(1H-indol-3-yl)methyl derivative of L-cysteine. It has a role as a plant metabolite. It is a S-conjugate, a member of indoles, a nitrile and a L-cysteine thioether. It derives from an indole-3-acetonitrile. It is a tautomer of a L-Cys(IAN) zwitterion.
The molecule <smiles>CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\\C)/C=C/C=C(\\C)/C=C/C=O)/C)/C</smiles> is an apo carotenoid compound arising from oxidative degradation of the beta,beta-carotene skeleton at the 6'-position. It is an apo carotenoid and an enal.
The molecule <smiles>C=1C=C([C@@H](C#N)O)C=CC1OC</smiles> is optically active cyanohydrin that can be produced using the (S)-hydroxynitrile lyase from Hevea brasiliensis (https://doi.org/10.1016/0040-4020(96)00354-7). It is also related to or classified as cyanohydrin .
The molecule <smiles>[H][C@]1(O[C@@H](C)[C@]([H])(O[C@@H]2OC[C@@H](O)[C@]([H])(O[C@@H]3OC[C@](O)(CO)[C@H]3O)[C@H]2O)[C@@H](O)[C@H]1O)O[C@@H]1[C@@H](O)[C@@H](O)CO[C@H]1OC(=O)[C@]12CCC(C)(C)C[C@@]1([H])C1=CC[C@]3([H])[C@@]4(C)C[C@H](O)[C@H](O[C@]5([H])O[C@H](CO[C@@H]6O[C@H](CO[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H](O)[C@H]5O)C(CO)(CO)[C@]4([H])CC[C@@]3(C)[C@]1(C)C[C@H]2O</smiles> is platycoside E. It has the role of metabolite. It is also related to or classified as triterpenoid saponin.
The molecule <smiles>OS(=O)(=O)c1cccc(c1)\N=N\c1ccccc1</smiles> is azobenzene derivative carrying a single sulfonate substituent at the meta-position. It is a conjugate acid of m-azobenzenesulfonate. It is also related to or classified as azobenzenes . It is also related to or classified as arenesulfonic acid.
The molecule <smiles>CC1=C(C2=CC3=NC(=CC4=C(C(=C([N-]4)C=C5C(=C(C(=N5)C=C1[N-]2)C=C)C)[C@H](CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)O)C)C(=C3CCC(=O)O)C)CCC(=O)O.[Fe+2]</smiles> is a ferroheme having a methyl group at ring position 8 and an isoprenoid chain at position 2. It is a heme o and a ferroheme. It is a conjugate acid of a ferroheme o(2-).
The molecule <smiles>CC(=O)[C@@H](O)[C@H](O)C[C@H]([NH3+])C([O-])=O</smiles> is zwitterionic form of 2-amino-2,3,7-trideoxy-D-lyxo-hept-6-ulosonic acid. It is also related to or classified as amino-acid zwitterion.
The molecule <smiles>C1CCC(CC1)NC(=O)C(C2=CC=CC=C2F)N(CC3=CC=CO3)C(=O)CN4C5=CC=CC=C5N=N4</smiles> is 2-[[2-(1-benzotriazolyl)-1-oxoethyl]-(2-furanylmethyl)amino]-N-cyclohexyl-2-(2-fluorophenyl)acetamide. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1OP(=O)([O-])[O-])C=CCCC=CCC=CCC=CCCCCC</smiles> is (2E,6Z,9Z,12Z)-octadecatetraenoyl-CoA(4-). It is also related to or classified as polyunsaturated fatty acyl-CoA(4-) . It is also related to or classified as long-chain 2,3-trans-enoyl CoA(4-) .
The molecule <smiles>CCC(CN1CCOCC1)(CN2CCOCC2)[N+](=O)[O-]</smiles> is a C-nitro compound that is a bismorpholine consisting of two morpholinomethyl groups bonded to C-1 of 1-nitropropane. It has a role as an allergen. It is a member of morpholines and a C-nitro compound.
The molecule <smiles>[H][C@]1(O[C@@H](C)[C@]([H])(O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O)O[C@@H]1[C@@H](O)[C@@H](O)CO[C@H]1OC(=O)[C@]12CCC(C)(C)C[C@@]1([H])C1=CC[C@]3([H])[C@@]4(C)C[C@H](O)[C@H](O[C@]5([H])O[C@H](CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H](O)[C@H]5O)C(CO)(CO)[C@]4([H])CC[C@@]3(C)[C@]1(C)C[C@H]2O</smiles> is deapio-platycodin D3. It has the role of metabolite. It is also related to or classified as triterpenoid saponin.
The molecule <smiles>C1NCNN1</smiles> is A triazolidine that is cyclopentane in which the methylene groups at positions 1, 2 and 4 are replaced by NH groups. It is also related to or classified as triazolidine, 1,2,4-triazolidines.
The molecule <smiles>CCCCCCOC(=O)/N=C(\\C1=CC=C(C=C1)NCC2=NC3=C(N2C)C=CC(=C3)C(=O)N(CCC(=O)OCC)C4=CC=CC=N4)/N</smiles> is an aromatic amide obtained by formal condensation of the carboxy group of 2-{[(4-{N'-[(hexyloxy)carbonyl]carbamimidoyl}phenyl)amino]methyl}-1-methyl-1H-benzimidazole-5-carboxylic acid with the secondary amino group of ethyl N-pyridin-2-yl-beta-alaninate. A prodrug for dabigatran, a thrombin inhibitor and anticoagulant which is used for the prevention of stroke and systemic embolism. It has a role as an anticoagulant, a prodrug and an EC 3.4.21.5 (thrombin) inhibitor. It is a member of benzimidazoles, an aromatic amide, a carboxylic ester, a carboxamidine, a member of pyridines and a beta-alanine derivative. It derives from a dabigatran. It is a conjugate base of a dabigatran etexilate(1+).
The molecule <smiles>[O-]S(=O)(=O)c1cccc(c1)\N=N\c1ccccc1</smiles> is the conjugate base of m-azobenzenesulfonic acid. It is also related to or classified as benzenesulfonates .
The molecule <smiles>CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])[C@H](C(=O)NCCC(=O)NCCSC(=O)CCO)O</smiles> is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate groups of 3-hydroxypropanoyl-CoA. It has a role as a human metabolite. It is a conjugate base of a 3-hydroxypropanoyl-CoA.
The molecule <smiles>C=1(C=C([C@@H](C#N)O)C=CC1)OC</smiles> is optically active cyanohydrin that can be produced using the (S)-hydroxynitrile lyase from Hevea brasiliensis (https://doi.org/10.1016/0040-4020(96)00354-7). It is also related to or classified as cyanohydrin .
The molecule <smiles>O1[C@@H](O[C@H]([C@@H](NC(=O)C)CO)[C@@H](O)[C@H](O)CO)[C@H](O)[C@@H](O)[C@@H](O)[C@H]1CO</smiles> is A glycosyl alditol derivative consisting of beta-D-galactopyranose and N-acetyl-D-galactosaminitol joined in sequence by a (1->3) glycosidic bond. Its functional parent is beta-D-galactose. Its functional parent is N-acetyl-D-galactosaminitol. It is also related to or classified as acetamides, glycosyl alditol derivative.
The molecule <smiles>CC(=O)NC1=CC=C(C=C1)Cl</smiles> is acetamide substituted on nitrogen by a para-chlorophenyl group. It is a member of acetamides and a member of monochlorobenzenes.
The molecule <smiles>NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(OC(C4=CC=C(C=C4)C)=O)[O-])[C@@H](O)[C@H]3O</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH group of 4-methylbenzoyl-AMP; major microspecies at pH 7.3. Its functional parent is p-toluate. Its functional parent is adenosine 5'-monophosphate(2-). It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>NC(=N)NCCCC(N)=O</smiles> is A butanamide having a guanidino group at the 4-position. It is also related to or classified as butanamides, guanidines.
The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C</smiles> is an O-acylcarnitine having arachidonoyl as the acyl substituent. It has a role as a metabolite. It is an O-acylcarnitine, an ammonium betaine and a carboxylic ester. It derives from a carnitine.
The molecule <smiles>C1=C(C(=CC2=C1N(C=C(C2=O)C(=O)O)C3CC3)F)N4CCN(CC4)CC</smiles> is A quinolinemonocarboxylic acid that is 1,4-dihydroquinoline-3-carboxylic acid substituted by an oxo group at position 4, a fluoro group at position 6, a cyclopropyl group at position 1 and a 4-ethylpiperazin-1-yl group at position 7. It is a veterinary antibacterial agent used for the treatment of pets. It has the role of antimicrobial agent. It has the role of antibacterial agent. It has the role of antineoplastic agent.   It is also related to or classified as organofluorine compound . It is also related to or classified as quinolone, quinolinemonocarboxylic acid, N-alkylpiperazine, N-arylpiperazine, cyclopropanes.
The molecule <smiles>[H][C@]1(O[C@@H](C)[C@]([H])(O[C@@H]2OC[C@@H](O)[C@]([H])(O[C@@H]3OC[C@](O)(CO)[C@H]3O)[C@H]2O)[C@@H](O)[C@H]1O)O[C@@H]1[C@@H](O)[C@@H](O)CO[C@H]1OC(=O)[C@]12CCC(C)(C)C[C@@]1([H])C1=CC[C@]3([H])[C@@]4(C)C[C@H](O)[C@H](O[C@]5([H])O[C@H](CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H](O)[C@H]5O)C(CO)(CO)[C@]4([H])CC[C@@]3(C)[C@]1(C)C[C@H]2O</smiles> is platycodin D3. It has the role of metabolite. It is also related to or classified as triterpenoid saponin.
The molecule <smiles>C1=CC=C(C(=C1)C#CC2=CC=C(C=C2)[C@@H]3[C@@H](N([C@@H]3C#N)C(=O)C4=CN=CC=C4)CO)F</smiles> is (2S,3S,4R)-3-[4-[2-(2-fluorophenyl)ethynyl]phenyl]-4-(hydroxymethyl)-1-[oxo(3-pyridinyl)methyl]-2-azetidinecarbonitrile. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C1=CC=C(C(=C1)C(=O)[O-])N</smiles> is an aminobenzoate that is the conjugate base of anthranilic acid, obtained by deprotonation of the carboxy group. It has a role as a human metabolite, a mouse metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of an anthranilic acid.
The molecule <smiles>C[C@@]12CC[C@@H]3[C@@]([C@H]1CCC4=C5CC(CC[C@@]5(CC[C@@]24C)C(=O)O)(C)C)(C[C@H]([C@@H](C3(C)C)O)O)C</smiles> is a pentacyclic triterpenoid that is olean-13(18)-en-28-oic acid substituted by hydroxy groups at positions 2 and 3 (the 2alpha,3beta-stereoisomer). It has been isolated from the leaves of Rosa laevigata. It has a role as an anti-inflammatory agent and a plant metabolite. It is a pentacyclic triterpenoid and a dihydroxy monocarboxylic acid. It derives from a hydride of an oleanane.
The molecule <smiles>C=1C(=C([C@@H](C#N)O)C=CC1)OC</smiles> is optically active cyanohydrin that can be produced using the (S)-hydroxynitrile lyase from Hevea brasiliensis (https://doi.org/10.1016/0040-4020(96)00354-7). It is also related to or classified as cyanohydrin .
The molecule <smiles>CC1(C)[C@@H]2C[C@]3(O)CC(=O)[C@](O)([C@@H]2[C@H]3O)C2=COc3cc(O)ccc3[C@@H]12</smiles> is miroestrol. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>[H]C(=O)CNC(=O)Cc1ccccc1</smiles> is degradation product of benzylpenicillin in which the thiolamino acid penicillamine and carbon dioxide from the labile carboxyl group have been lost, leaving a phenylacetylamino-acetaldehyde. It has the role of allergen. Its functional parent is acetaldehyde. Its functional parent is phenylacetic acid. It is also related to or classified as amino aldehyde.
The molecule <smiles>CCCCCC(=O)C1=C(C=C2C(=C1O)C(=O)C3=C(C2=O)C=C(C=C3O)O)O</smiles> is a polyketide that is anthraquinone bearing four hydroxy substituents at positions 1, 3, 6 and 8 as well as a hexanoyl substituent at position 2. It has a role as a fungal metabolite. It is a polyketide and a tetrahydroxyanthraquinone. It is a conjugate acid of a norsolorinate(1-).
The molecule <smiles>C(CC(=O)[O-])[C@@H](C=O)N</smiles> is a monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of (S)-4-amino-5-oxopentanoic acid. It is a monocarboxylic acid anion and a gamma-amino acid anion. It derives from a valerate. It is a conjugate base of a (S)-4-amino-5-oxopentanoic acid.
The molecule <smiles>CC(CC(C)(C)C)CC(C)(C)CC(C)(C)C</smiles> is a branched alkane that is nonane carrying seven methyl substituents at positions 2, 2, 4, 4, 6, 8 and 8.
The molecule <smiles>[H][C@]1(O[C@@H](C)[C@]([H])(O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O)O[C@@H]1[C@@H](O)[C@@H](O)CO[C@H]1OC(=O)[C@]12CCC(C)(C)C[C@@]1([H])C1=CC[C@]3([H])[C@@]4(C)C[C@H](O)[C@H](O[C@]5([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C(CO)(CO)[C@]4([H])CC[C@@]3(C)[C@]1(C)C[C@H]2O</smiles> is deapio-platycodin D. It has the role of metabolite. It is also related to or classified as triterpenoid saponin.
The molecule <smiles>[H]C(N[C@@H](C([O-])=O)C(C)(C)S)=C1N=C(Cc2ccccc2)OC1=O</smiles> is the conjugate base of benzylpenicillenic acid. It has the role of allergen. It is also related to or classified as penicillinate anion .
The molecule <smiles>C[C@]12CCC/C(=C\\C=C/3\\C[C@H](CCC3=C)O)/[C@@H]1CC[C@@H]2[C@](C)(CC(CC(C)(C)O)O)O</smiles> is a hydroxycalciol that consists of vitamin D3 (calciol) carrying additional hydroxy groups at positions 20 (with S-configuration), 23 and 25. It has a role as a human metabolite and a rat metabolite. It is a hydroxycalciol, a member of D3 vitamins and a tetrol.
The molecule <smiles>C1=CC=CC=C1/C=C/[C@@H](C#N)O</smiles> is optically active cyanohydrin that can be produced using the (S)-hydroxynitrile lyase from Hevea brasiliensis (https://doi.org/10.1016/0040-4020(96)00354-7). It is also related to or classified as cyanohydrin .
The molecule <smiles>O([C@@H]1[C@H](O)[C@@H](NC(=O)C)C(O[C@@H]1CO)O)[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO</smiles> is an amino disaccharide consisting of beta-D-galactopyranose and 2-acetamido-2-deoxy-D-galactopyranose residues joined in sequence by a (1->4) glycosidic bond. It is also related to or classified as acetamides, amino disaccharide, glycosylgalactose derivative.
The molecule <smiles>C1=NC(=O)NC(=C1CO)N</smiles> is a nucleobase analogue that is cytosine in which the hydrogen at position 5 is replaced by a hydroxymethyl group. It has a role as a human metabolite and a mouse metabolite. It is an aminopyrimidine, a nucleobase analogue, a pyrimidone and an aromatic primary alcohol. It derives from a cytosine.