mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C(\[C@H]1[C@@H](CC([C@@H]1C/C=C\CCCC(O)=O)=O)O)=C/[C@H](CCCCCO)O</smiles> is A prostaglandin E derivative that is prostaglandin E2 in which one of the methyl hydrogens at position 20 has been replaced by a hydroxy group. Its functional parent is prostaglandin E2. It is a conjugate acid of 20-hydroxyprostaglandin E2(1-). It is also related to or classified as secondary allylic alcohol . It is also related to or classified as primary alcohol . It is also related to or classified as prostaglandins E . It is also related to or classified as triol.
The molecule <smiles>C[C@@H]1CN[C@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=C(C=C3)F)C(=O)N(C[C@@H]1OC)C)C</smiles> is 4-fluoro-N-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=CC(=C(C=C34)OC)O</smiles> is a 17-oxo steroid that is estrone in which the hydrogen at position 2 has been replaced by a methoxy group. It has a role as a human metabolite and a mouse metabolite. It is a 3-hydroxy steroid, a 17-oxo steroid, an alicyclic ketone, a member of phenols and an aromatic ether. It derives from an estrone.
The molecule <smiles>C([C@@H](C(=O)[O-])N)C(=O)OP(=O)([O-])[O-]</smiles> is an L-alpha-amino acid anion arsing from deprotonation of the carboxy and phosphate OH groups of 4-phospho-L-aspartic acid. It has a role as a Saccharomyces cerevisiae metabolite. It derives from a L-aspartate(2-). It is a conjugate base of a 4-phospho-L-aspartic acid.
The molecule <smiles>CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)NC(=O)C)O[C@H]4[C@H]([C@H](O[C@H]([C@@H]4O)O[C@@H]5[C@H](O[C@H]([C@@H]([C@H]5O)NC(=O)C)O[C@H]6[C@H]([C@H](O[C@H]([C@@H]6O)O[C@@H]7[C@H](O[C@H]([C@@H]([C@H]7O)NC(=O)C)O)CO)CO)O)CO)CO)O)CO)O)O)O)O</smiles> is a linear amino heptasaccharide comprising alpha-sialyl, beta-D-galactosyl, N-acetyl-beta-D-glucosaminyl, beta-D-galactosyl, N-acetyl-beta-D-glucosaminyl, beta-D-galactosyl and N-acetyl-beta-D-glucosamine residues in a (2->6), (1->4), (1->3), (1->4), (1->3) and (1->4) sequence. It has a role as an epitope. It is an amino heptasaccharide and a glucosamine oligosaccharide.
The molecule <smiles>[H]C(=O)CP(O)([O-])=O</smiles> is an organophosphonate oxoanion that is the conjugate base of phosphonoacetaldehyde, arising from deprotonation of one of the two phosphonate OH groups; major species at pH 7.3. It is also related to or classified as organophosphonate oxoanion.
The molecule <smiles>NC(=O)NC[NH3+]</smiles> is conjugate acid of N-(aminomethyl)urea. It is a conjugate acid of N-(aminomethyl)urea. It is also related to or classified as ammonium ion derivative.
The molecule <smiles>C(CCCCCCCCCCCCC)CCCCCCCC(OP(OC[C@H]1O[C@@H](N2C=3N=CN=C(N)C3N=C2)[C@@H]([C@@H]1O)O)(=O)[O-])=O</smiles> is docosanoyl-AMP(1-). It is also related to or classified as saturated fatty acyl-AMP(1-) . It is also related to or classified as long-chain fatty acyl-AMP(1-) .
The molecule <smiles>CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1C\C=C/CCCC([O-])=O</smiles> is the conjugate base of prostaglandin E2; major species at pH 7.3. It has the role of oxytocic. It has the role of human metabolite. It is also related to or classified as prostaglandin carboxylic acid anion.
The molecule <smiles>CC=CC1=CC=C(C=C1)[C@H]2[C@H](N(C23CN(C3)S(=O)(=O)C)C(=O)CC4CC4)CO</smiles> is LSM-39131. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CCC(=O)N1C[C@H]([C@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)C3CCOCC3)OC[C@H]1C)C)OC)C</smiles> is N-[(5R,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]-4-oxanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[H][C@@]1(O[C@H](OC[C@H](O)[C@@]2([H])O[C@H](O[C@@H]3[C@H](O)[C@@H](O[C@@H]4[C@@H](C[C@@](OC[C@H]5O[C@@H](OC[C@H]6O[C@H](OP(O)(O)=O)[C@H](N)[C@@H](O)[C@@H]6O)[C@H](N)[C@@H](O)[C@@H]5OP(O)(O)=O)(O[C@]4([H])[C@H](O)CO)C(O)=O)O[C@@]4(C[C@@H](O)[C@@H](O)[C@]([H])(O4)[C@H](O)CO)C(O)=O)O[C@]([H])([C@@H](O)CO)[C@H]3OP(O)(O)=O)[C@@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H]4O[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3O)[C@@H]2OP(O)(O)=O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@@H](O)CO</smiles> is A branched twelve-membered oligosaccharide phosphate consisting of two galactose residues, three glucose residues, two 3-deoxy-D-manno-oct-2-ulosonic acid residues, three L-glycero-alpha-D-manno-heptose residues and two glucosamine residues, one of which is at the reducing end.  The unit constitutes one of the two core oligosaccharide structures of enterobacterial lipopolysaccharide obtained from E. coli strain F470. It is also related to or classified as oligosaccharide phosphate.
The molecule <smiles>C[C@H](NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)[C@H](O)O[C@H](CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)C(=O)N[C@H](CCC(O)=O)C(N)=O</smiles> is an N-acetyl-beta-D-glycosaminyl glycopeptide consisting of an N-acetyl-beta-D-glycosaminyl-(1->4)-N-acetylmuramoyl moiety attached to the amino terminus of the dipeptide L-alanyl-D-isoglutamine. It is also related to or classified as N-acetyl-beta-D-glycosaminyl glycopeptide.
The molecule <smiles>C([C@H]([C@H]1[C@@H]([C@H]([C@@H](O1)O)O)O)O)OP(=O)(O)O</smiles> is a D-galactose 6-phosphate that is beta-D-galactofuranose in which the hydroxy group at position 6 has been converted into the corresponding dihydrogen phosphate derivative. It derives from a beta-D-galactofuranose.
The molecule <smiles>CC1=CC(=NN1)C(=O)O</smiles> is a memebr of the class of pyrazoles that is 1H-pyrazole with methyl and carboxylic acid group substituents at positions 5 and 3 respectively. It has a role as a metabolite. It is a member of pyrazoles and a monocarboxylic acid. It derives from a hydride of a 1H-pyrazole.
The molecule <smiles>Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@H]2OP([O-])(=O)O[C@@H]12</smiles> is an organophosphate oxoanion which is obtained from 2',3'-cyclic AMP by removal of a proton from the cyclic phosphate group. It has the role of Saccharomyces cerevisiae metabolite. It is also related to or classified as 2',3'-cyclic nucleotide(1-) .
The molecule <smiles>C1=CC=2C(C(=C1)C(F)(F)F)=NN(CC=3C=CC(=CC3Cl)F)C2C4=CC=C(C=C4)F</smiles> is LX-623. It has the role of liver X receptor agonist. It is also related to or classified as organic molecular entity.
The molecule <smiles>C(CCCCCCCCCCC)CCCCCCCC(OP(OC[C@H]1O[C@@H](N2C=3N=CN=C(N)C3N=C2)[C@@H]([C@@H]1O)O)(=O)[O-])=O</smiles> is icosanoyl-AMP(1-). It is also related to or classified as saturated fatty acyl-AMP(1-) . It is also related to or classified as long-chain fatty acyl-AMP(1-) .
The molecule <smiles>C(\[C@H]1[C@@H](CC([C@@H]1C/C=C\CCCC([O-])=O)=O)O)=C/[C@H](CCCCCO)O</smiles> is A prostaglandin carboxylic acid anion that is the conjugate base of 20-hydroxyprostaglandin E2, obtained by deprotonation of the carboxy group; major species at pH 7.3. Its functional parent is prostaglandin E2(1-). It is also related to or classified as prostaglandin carboxylic acid anion.
The molecule <smiles>C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@H]1CN(C)CC4=CC(=C(C=C4)Cl)Cl)[C@@H](C)CO</smiles> is N-[(2R,3S)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-(4-morpholinyl)propanamide. Its functional parent is beta-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)C(=O)CN3CCOCC3</smiles> is N-[(5S,6R,9S)-5-methoxy-3,6,9-trimethyl-8-[2-(4-morpholinyl)-1-oxoethyl]-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@@](CC1=CC(=C(C=C1OC)I)OC)([H])N.Cl</smiles> is (-)-2,5-dimethoxy-4-iodoamphetamine hydrochloride. It has the role of serotonergic agonist. It is also related to or classified as organic molecular entity.
The molecule <smiles>CC(=O)[O-].CC(=O)[O-].[Cd+2]</smiles> is cadmium acetate. It has the role of carcinogenic agent. It is also related to or classified as organic molecular entity.
The molecule <smiles>C(CS(=O)O)C(=O)O</smiles> is a monocarboxylic acid that is propionic acid in which one of the methyl hydrogens is replaced by a sulfino group. It is a monocarboxylic acid and an organosulfinic acid. It is a conjugate acid of a 3-sulfinatopropionate.
The molecule <smiles>CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)NC(=O)C)O[C@H]4[C@H]([C@H](OC([C@@H]4NC(=O)C)O)CO)O)CO)CO)O)O</smiles> is a linear amino tetrasaccharide comprising alpha-sialyl, beta-D-galactosyl, N-acetyl-beta-D-glucosaminyl and N-acetyl-D-galactosamine residues in a (2->3), (1->4) and (1->3) sequence. It has a role as an epitope. It is an amino tetrasaccharide, a glucosamine oligosaccharide and a galactosamine oligosaccharide.
The molecule <smiles>C[NH+]1CCN(CC2=CC=C(NC(=O)C3=CC(C#CC4=CN=C5C=CC=NN45)=C(C)C=C3)C=C2C(F)(F)F)CC1</smiles> is A tertiary ammonium ion that is the conjugate acid of ponatinib resulting from the protonation of the piperazine nitrogen. Major microspecies at pH 7.3. It is a conjugate acid of ponatinib. It is also related to or classified as tertiary ammonium ion .
The molecule <smiles>CCC(=O)N1C[C@@H]([C@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)C3=CC=C(C=C3)F)OC[C@H]1C)C)OC)C</smiles> is 4-fluoro-N-[(5R,6S,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]benzamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[H][C@@]12C[C@H](O)[C@]([H])([C@H](C)C(=O)CCC(C)C)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@@H](O)CC[C@]12C</smiles> is A C27-steroid that is cholesterol carrying a hydroxy group at position 16S and an oxo group at position 22. It has the role of plant metabolite. Its functional parent is (16S,22S)-dihydroxycholesterol.  It is also related to or classified as 3beta-hydroxy-Delta(5)-steroid . It is also related to or classified as 16beta-hydroxy steroid . It is also related to or classified as 3beta-sterol . It is also related to or classified as C27-steroid, cholestanoid.
The molecule <smiles>C(NC(OC)=O)C=1C(=CC=C(/C(=N\OCC=2N=C(C=CC2)C)/C)C1)Cl</smiles> is A (2-chloro-5-{N-[(6-methylpyridin-2-yl)methoxy]ethanimidoyl}benzyl)carbamate that has Z-configuation at the C=N bond of the oxime ether group. It is also related to or classified as methyl (2-chloro-5-{N-[(6-methylpyridin-2-yl)methoxy]ethanimidoyl}benzyl)carbamate .
The molecule <smiles>OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O</smiles> is A tetrasaccharide comprising three alpha-D-mannose residues, all linked (1->2), with a beta-D-galactose residue also linked (1->4) to the reducing-end mannose residue. A Leishmania lipophosphoglycan capping tetrasaccharide. It is also related to or classified as tetrasaccharide .
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@H](C)CO)C)CN(C)C(=O)C4=CC=CC=C4</smiles> is N-[(3S,9R,10S)-9-[[benzoyl(methyl)amino]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]-4-pyridinecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[H][C@@]1(O[C@](O)(C[C@@H](O[C@@]2(C[C@@H](O)[C@@H](O)[C@]([H])(O2)[C@H](O)CO[C@@]2(C[C@@H](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])(O2)[C@H](O)CO)C(O)=O)C(O)=O)[C@H]1O)C(O)=O)[C@H](O)CO</smiles> is A tetrasaccharide consisting of four 3-deoxy-D-manno-oct-2-ulose residues in a linear sequence, joined via alpha-linkages. It has the role of epitope. It is also related to or classified as tetrasaccharide .
The molecule <smiles>[H][C@@]1(O[C@H](OC[C@H](O)[C@@]2([H])O[C@H](O[C@@H]3[C@H](O)[C@@H](O[C@@H]4[C@@H](C[C@@](OC[C@H]5O[C@@H](OC[C@H]6O[C@H](OP(O)(O)=O)[C@H](N)[C@@H](O)[C@@H]6O)[C@H](N)[C@@H](O)[C@@H]5OP(O)(O)=O)(O[C@]4([H])[C@H](O)CO)C(O)=O)O[C@@]4(C[C@@H](O)[C@@H](O)[C@]([H])(O4)[C@H](O)CO)C(O)=O)O[C@]([H])([C@@H](O)CO)[C@H]3OP(O)(O)=O)[C@@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@H](O)[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5N)[C@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O)[C@@H]2OP(O)(O)=O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@@H](O)CO</smiles> is A branched twelve-membered oligosaccharide phosphate consisting of one galactose residue, three glucose residues, two 3-deoxy-D-manno-oct-2-ulosonic acid residues, three L-glycero-alpha-D-manno-heptose residues and three glucosamine residues, one of which is at the reducing end. The unit constitutes one of the two core oligosaccharide structures of enterobacterial lipopolysaccharide obtained from E. coli strain F653. It is also related to or classified as oligosaccharide phosphate.
The molecule <smiles>C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C=C(C(=C3O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O</smiles> is a C-glycosyl compound that consists of apigenin substituted by a 1,5-anhydro-D-glucitol moiety at position 6. It has a role as an EC 3.2.1.20 (alpha-glucosidase) inhibitor and a metabolite. It is a C-glycosyl compound and a trihydroxyflavone. It derives from an apigenin. It is a conjugate acid of an isovitexin-7-olate.
The molecule <smiles>C1=CC=C(C=C1)C[C@@H](C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)N[C@@H](CC(=O)O)C(=O)O)N</smiles> is a tripeptide composed of L-phenylalanine, L-tyrosine and L-aspartic acid joined by peptide linkages. It has a role as a human urinary metabolite. It derives from a L-phenylalanine, a L-aspartic acid and a L-tyrosine.
The molecule <smiles>O(C12C3C4N(CC5(C(C4(C6C1C(OC(=O)C7=CC=CC=C7)C(O)(C6)C(OC)C2O)C(OC)CC5O)C3OC)COC)CC)C(=O)C</smiles> is Aconitin cristallisat. Its functional parent is aconitane. It is also related to or classified as diterpene alkaloid.
The molecule <smiles>C[C@@H]1[C@H](CN(C(=O)C2=CC=CC(=C2OCC[C@H]3CC[C@H]([C@H](O3)CN(C1=O)C)OC)C#N)C)OC</smiles> is LSM-39121. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>Cl.CN1CCN(CC2=CC=C(NC(=O)C3=CC(C#CC4=CN=C5C=CC=NN45)=C(C)C=C3)C=C2C(F)(F)F)CC1</smiles> is the hydrochloride salt of ponatinib. It is a potent pan inhibitor of tyrosine kinases, active in all single resistance ABL kinase mutations including the T315l mutation. It is approved for the treatment of chronic myeloid leukemia. It has the role of antineoplastic agent. It has the role of tyrosine kinase inhibitor. It is also related to or classified as hydrochloride.
The molecule <smiles>[C@H]1([C@@H]([C@H](CO[C@H]1C/C(=C/C(OCCCCCCCC([O-])=O)=O)/C)C/C=C/[C@H]([C@H](C)O)C)O)O</smiles> is A monocarboxylic acid anion resulting from the deprotonation of the carboxy group of marinolic acid C. The major species at pH 7.3. It is also related to or classified as marilonates . It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>Cc1ccc2ccccc2c1C</smiles> is A dimethylnaphthalene carrying methyl groups at positions 1 and 2. It is also related to or classified as dimethylnaphthalene.
The molecule <smiles>CC1=CC(=CC(=C1O)Br)C2(C3=CC=CC=C3S(=O)(=O)O2)C4=CC(=C(C(=C4)C)O)Br</smiles> is a member of the class of 2,1-benzoxathioles that is 2,1-benzoxathiole 1,1-dioxide in which both of the hydrogens at position 3 have been substituted by 3-bromo-4-hydroxy-5-methylphenyl groups. A hydrophilic dye that is used as a pH indicator and to measure serum albumin concentrations. It has a role as an acid-base indicator, a dye and a two-colour indicator. It is a 2,1-benzoxathiole, an arenesulfonate ester, an organobromine compound, a sultone and a polyphenol.
The molecule <smiles>C(CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)N</smiles> is a beta-D-glucoside that is the 2-aminoethyl glycoside of the monosaccharide beta-D-glucopyranose. It is a beta-D-glucoside and a monosaccharide derivative.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OCC(O)CO)OC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> is A phosphatidylglycerol in which the 1- and 2-acyl groups are specified as palmitoyl and oleoyl respectively. Its functional parent is hexadecanoic acid. Its functional parent is oleic acid. It is a conjugate acid of 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphoglycerol(1-). It is also related to or classified as phosphatidylglycerol .
The molecule <smiles>O=C(C=1C=CC=CC1)N(C(=N)O)C=2C=CC=CC2</smiles> is benzoylphenylurea. It has the role of insecticide. It is also related to or classified as organic molecular entity.
The molecule <smiles>O=C1C2=C(OC=C1C3=CC=C(O)C=C3)C=C(OC)C=C2O[C@@H]4O[C@H]([C@H](C)[C@H]([C@H]4C)C)C</smiles> is 7-O-methyl-5-O-alpha-L-rhamnopyranosylgenestein. It is also related to or classified as acrovestone . It is also related to or classified as isoflavonoid.
The molecule <smiles>ClC=1C(=O)C2=C(O)C=CC=C2[C@]3(C1C=C(OC3)C(=O)NC4=C(O)CCC4=O)O</smiles> is (+)-Oryzanaphthopyran B. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>[C@](CC(N[C@@H](C([O-])=O)CCCNC(C[C@](CC([O-])=O)(C(=O)[O-])O)=O)=O)(CC([O-])=O)(O)C([O-])=O</smiles> is the structure is based on pmid:19138128. There is no evidence supporting the stereoconfiguration of the (R)-citryl group on N(2), so if you find evidence supporting it being (S) you are welcome to change the structure. It is also related to or classified as organic molecular entity.
The molecule <smiles>C1[C@]2([C@]3([C@@](C4=C(C=C(O)C=C4)CC3)(CC[C@@]2([C@@H](O)[C@@H]1O[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)O)O)C(O)=O)C)[H])[H])[H]</smiles> is A steroid glucosiduronic acid that is estriol in which the phenolic hydrogen has been replaced by a beta-D-glucuronyl residue. It has the role of human urinary metabolite. Its functional parent is estriol. It is a conjugate acid of estriol 16-O-(beta-D-glucuronide)(1-).   It is also related to or classified as phenols . It is also related to or classified as 17beta-hydroxy steroid . It is also related to or classified as beta-D-glucosiduronic acid, steroid glucosiduronic acid, 3-hydroxy steroid.
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)[C@H](C)CO)C)CN(C)CC5=CC(=C(C=C5)Cl)Cl</smiles> is 1-[(3S,9R,10R)-9-[[(3,4-dichlorophenyl)methyl-methylamino]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]-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>CCCN(C)C[C@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)F)O[C@H](CCCCO1)C)[C@H](C)CO)C</smiles> is 1-(4-fluorophenyl)-3-[(3S,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@@H]1O[C@@H](O[C@H]2[C@@H](O)O[C@H](CO)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O</smiles> is A disaccharide consisting of alpha-L-rhamnose and alpha-D-galactose linked via a 1->2 glycosidic bond. It is also related to or classified as glycosylgalactose.
The molecule <smiles>C[C@@]([H])(C(=O)[O-])O.[Na+]</smiles> is sodium L-lactate. It has the role of antimicrobial cosmetic preservative. It has the role of antimicrobial agent. It has the role of antimicrobial food preservative. It is also related to or classified as organic molecular entity.
The molecule <smiles>SCC(NC(=O)CC[C@H]([C@@]1([C@@]2([C@]([C@]3([C@@]([C@@]4([C@](C[C@H]3O)(C[C@H](O)CC4)[H])C)(C[C@@H]2O)[H])[H])(CC1)[H])C)[H])C)C(O)=O</smiles> is Cysteine conjugated cholic acid. It is also related to or classified as bile acid glycine conjugate.
The molecule <smiles>C(CS(=O)(=O)O)C(=O)O</smiles> is a carboxyalkanesulfonic acid that is the C-sulfo derivative of propanoic acid. It has a role as a metabolite. It derives from a propionic 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](O[C@@H]([C@@H]2O)CO)O[C@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)O)OCCCCCN)CO)NC(=O)C)NC(=O)C)O[C@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)NC(=O)C)O</smiles> is a linear tetrasaccharide derivative consisting of N-acetyl-alpha-D-mannosaminyl, N-acetyl-alpha-L-fucosaminyl, N-acetyl-alpha-D-galactosaminyl and alpha-D-galactosyl residues linked sequentially (1->3), (1->3) and (1->4), and at the reducing end linked glycosidically to a 5-aminopentyl group. It is a tetrasaccharide derivative and a glycoside.
The molecule <smiles>CCCC#CC1=CC=C(C=C1)[C@@H]2[C@H]3CN(CCCCN3[C@H]2CO)CCC</smiles> is [(8S,9R,10R)-9-(4-pent-1-ynylphenyl)-6-propyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>[NH3+][C@@H](C([O-])=O)CCCNC(C[C@](CC([O-])=O)(C(=O)[O-])O)=O</smiles> is N(5)-[(S)-citryl]-D-ornithine(2-). Its functional parent is staphyloferrin A. It is also related to or classified as organic molecular entity.
The molecule <smiles>C1[C@]2([C@]3([C@@](C4=C(C=C(O)C=C4)CC3)(CC[C@@]2([C@@H](O)[C@@H]1O[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)O)O)C([O-])=O)C)[H])[H])[H]</smiles> is A steroid glucuronide anion that is the conjugate base of estriol 16-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid function; major species at pH 7.3.   It is also related to or classified as beta-D-glucosiduronate . It is also related to or classified as steroid glucosiduronic acid anion, estrane conjugate.
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@H](C)CO)C)CN(C)C</smiles> is N-[(3S,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]methanesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC[C@]12C[C@@]([C@H]3[C@@]4([C@H]1[NH+](CC4)CC=C2)C5=CC=CC=C5N3)(C(=O)OC)O</smiles> is an indole alkaloid cation that is the conjugate acid of (3R)-3-hydroxy-2,3-dihydrotabersonine, obtained by protonation of the tertiary amino group. Major species at pH 7.3. It is a conjugate acid of a (3R)-3-hydroxy-2,3-dihydrotabersonine.
The molecule <smiles>C1=CC=C(C=C1)CC2CC(COC3=CC=CC=C3[N+]([O-])=O)OC2=O</smiles> is 3BDO. It has the role of autophagy inhibitor. It is also related to or classified as organic molecular entity.
The molecule <smiles>C[C@H](C[C@@H](CC(C)(C)O)O)[C@H]1CC[C@@H]\\2[C@@]1(CCC/C2=C\\C=C/3\\C[C@H](C[C@@H](C3=C)O)O)C</smiles> is a hydroxycalciol that consists of vitamin D3 (calciol) bearing additional hydroxy substituents at positions 1, 23 and 25 (with 1alpha,23S-configuration). An intermediate in the degradation pathway of 1alpha,25-(OH)2D3. It has a role as a human metabolite. It is a hydroxycalciol, a tetrol, a member of D3 vitamins and a hydroxy seco-steroid. It derives from a calciol.
The molecule <smiles>C1C[C@H](C=C[C@@H]1CC(=O)C(=O)O)O</smiles> is a tetrahydro-4-hydroxyphenylpyruvic acid with (1S,4R)-stereochemistry. It has a role as a bacterial metabolite. It is a conjugate acid of a 3-[(1S,4R)-4-hydroxycyclohex-2-en-1-yl]pyruvate.