mingxuzhang/ChEBI-Augmented huggingface dataset:
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]2O[C@@H]3[C@H]([C@@H](O[C@@H]([C@H]3O)CO)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)O)O[C@@H]6[C@H](OC([C@@H]([C@H]6O)O)O)CO)CO)CO)O)NC(=O)C)CO)O)O)O)O)O</smiles> is a linear amino hexasaccharide made up from one glucosamine, one glucose, one fucose and three galactose residues, linked as shown. It is an amino hexasaccharide and a glucosamine oligosaccharide.
The molecule <smiles>C1(C(=O)OP(OC[C@H]2O[C@@H](N3C=4N=CN=C(N)C4N=C3)[C@@H]([C@@H]2O)O)(=O)[O-])=CC=C(C=C1)N</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH group of 4-aminobenzoyl-AMP; the major species at pH 7.3. Its functional parent is 4-aminobenzoate. Its functional parent is adenosine 5'-monophosphate(2-). It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>CCCCC/C=C\\CC(/C=C/C=C\\CCCCC(=O)[O-])OO</smiles> is a polyunsaturated fatty acid anion that is the conjugate base of 10-HPO(6,8,12)TrE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It derives from a gamma-linolenate. It is a conjugate base of a 10-HPO(6,8,12)TrE.
The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C)C(=O)C</smiles> is 1-[(5S,6S,9R)-8-acetyl-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-phenylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>Cc1ncc(C[NH3+])c(N)n1</smiles> is the ammonium ion formed from 4-amino-5-aminomethyl-2-methylpyrimidine by protonation of the primary amino group; principle microspecies at pH 7.3. It is a conjugate acid of 4-amino-5-aminomethyl-2-methylpyrimidine. It is also related to or classified as ammonium ion derivative.
The molecule <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](O)C(O)O[C@@H]3CO)[C@@H]2O)[C@H](NC(C)=O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> is A branched-chain amino pentasaccharide comprising of beta-D-gal-(1->3)-beta-D-GlcNAc-(1->3)-beta-D-gal-(1->4)-D-glc in which the beta-D-GlcNAc residue is substituted at position 6 by a alpha-Neu5Ac group. It is found in human milk. It has the role of human metabolite. It is also related to or classified as neuraminic acids, amino pentasaccharide.
The molecule <smiles>CC(C)[C@@H](C(=O)N[C@@H](CCC(=O)[O-])C(=O)N1CCC[C@H]1C(=O)[O-])NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC3=CC=C(C=C3)O)[NH3+]</smiles> is a peptide anion obtained from the deprotonation of the two carboxy groups, and protonation of the primary amino group of beta-casochemotide-1. It is the major species at pH 7.3. It is a conjugate base of a beta-casochemotide-1.
The molecule <smiles>CCCC(=O)O[C@@H]1[C@H](C)[C@H](C)[C@@H](OC(C)=O)c2cc(OC)c(OC)c(OC)c2-c2c1cc1OCOc1c2OC</smiles> is A lignan with a dibenzocyclooctadiene skeleton isolated from Kadsura ananosma. It has the role of plant metabolite. It is also related to or classified as lignan .    It is also related to or classified as acetate ester . It is also related to or classified as butyrate ester . It is also related to or classified as aromatic ether, oxacycle, organic heterotetracyclic compound.
The molecule <smiles>[H][C@@]1(O[C@@H](OP([O-])([O-])=O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@H](O)COP([O-])([O-])=O</smiles> is the tetra-anion obtained by removal of all of the protons from the phosphate groups of D-glycero-beta-D-manno-heptose 1,7-bisphosphate. It is also related to or classified as D-glycero-D-manno-heptose 1,7-bisphosphate(4-) .
The molecule <smiles>CC1=CC2=C(C(=C1)O)C(=O)C3=C([C@@]2([C@H]4[C@@H]([C@H]([C@H]([C@@H](O4)OC(=O)C)O)OC(=O)C=C(C)C)O)O)C=CC=C3O</smiles> is a C-glycosyl compound that is 1,8,10-trihydroxy-3-methylanthracen-9-one substituted by a 1-O-acetyl-3-O-senecioyl-alpha-L-lyxopyranosyl moiety at position 10 via a C-glycosidic linkage (the 10R stereoisomer). It is isolated from the leaves of Alvaradoa haitiensis and exhibits cytotoxicity against human oral epidermoid carcinoma. It has a role as a metabolite and an antineoplastic agent. It is a C-glycosyl compound, an acetate ester, a member of anthracenes and a polyphenol. It derives from a 3-methylbut-2-enoic acid.
The molecule <smiles>C1=CC=C2C(=C1)C(OS2(=O)=O)(C3=CC=C(C=C3)O)C4=CC=C(C=C4)O</smiles> is 3H-2,1-Benzoxathiole 1,1-dioxide in which both of the hydrogens at position 3 have been substituted by 4-hydroxyphenyl groups. A pH indicator changing colour from yellow below pH 6.8 to bright pink above pH 8.2, it is commonly used as an indicator in cell cultures and in home swimming pool test kits. It is also used in the (now infrequently performed) phenolsulfonphthalein (PSP) test for estimation of overall blood flow through the kidney. It has a role as a two-colour indicator, an acid-base indicator and a diagnostic agent. It is a 2,1-benzoxathiole, a member of phenols, a sultone and an arenesulfonate ester.
The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)C1O)[C@H](O)CO</smiles> is an altrofuranose that has D-configuration.  It is also related to or classified as D-altrose . It is also related to or classified as altrofuranose.
The molecule <smiles>CC(=CCC1=C(C=C2C(=C1[O-])C(=O)C(=CO2)C3=C(C=C(C=C3)O)O)OC)C</smiles> is a flavonoid oxoanion obtained by deprotonation of the 5-hydroxy group of 7-O-methylluteone. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a 7-O-methylluteone.
The molecule <smiles>[H][C@@]1(CC[C@]2(O)[C@]3([H])CC[C@]4(O)C[C@H](C[C@@H](O)[C@]4(CO)[C@@]3([H])[C@H](O)C[C@]12C)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)C1COC(=O)C1</smiles> is A cardenolide glycoside that is ouabain in which the double bond in the lactone ring has been reduced to a single bond. It is a cardiac glycoside and a derivative of ouabain which is used as a sodium pump antagonist and exhibits ionotropic effects. It has the role of radiosensitizing agent. It has the role of EC 3.6.3.9 (Na(+)/K(+)-transporting ATPase) inhibitor. Its functional parent is ouabain. It is also related to or classified as cardenolide glycoside.
The molecule <smiles>C(CCCCCC(=O)[O-])CCCCC(=O)[O-]</smiles> is a dicarboxylic acid dianion obtained by deprotonation of both carboxy groups of dodecanedioic acid; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a dodecanedioic acid.
The molecule <smiles>COc1cc2[C@H](OC(C)=O)[C@@H](C)[C@@H](C)[C@@H](OC(=O)C(C)C)c3cc4OCOc4c(OC)c3-c2c(OC)c1OC</smiles> is A lignan with a dibenzocyclooctadiene skeleton isolated from Kadsura ananosma. It has the role of metabolite. It has the role of plant metabolite. Its functional parent is isobutyric acid. It is also related to or classified as lignan .    It is also related to or classified as acetate ester . It is also related to or classified as aromatic ether, oxacycle, organic heterotetracyclic compound.
The molecule <smiles>S(OC1=CC=C(C=2C(=O)C3=C(OC2)C=C(O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C(O)=O)C=C3)C=C1)(O)(=O)=O</smiles> is daidzein 7-glucuronide-4'-sulfate. It is also related to or classified as acrovestone . It is also related to or classified as isoflavonoid.
The molecule <smiles>[H][C@@]1(O[C@H](OP([O-])([O-])=O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@H](O)COP([O-])([O-])=O</smiles> is the tetra-anion obtained by removal of all of the protons from the phosphate groups of D-glycero-alpha-D-manno-heptose 1,7-bisphosphate. It is also related to or classified as D-glycero-D-manno-heptose 1,7-bisphosphate(4-) .
The molecule <smiles>[NH4+].[NH4+].[O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-].[Ni+2]</smiles> is a nickel coordination entity comprising ammonium, nickel and sulfate in which the ratio of ammonium to iron(2+) to sulfate ions is 2:1:2. It is an ammonium salt, a metal sulfate and a nickel coordination entity. It contains a nickel(2+).
The molecule <smiles>CCCCCCCCCCCCCCCCCCCC(O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> is A 3-hydroxy fatty acyl-CoA in which the 3-hydroxy fatty acyl group is specified as 3-hydroxydocosanoyl. It has the role of Saccharomyces cerevisiae metabolite. It has the role of human metabolite. Its functional parent is 3-hydroxydocosanoic acid. It is a conjugate acid of 3-hydroxydocosanoyl-CoA(4-). It is also related to or classified as 3-hydroxy fatty acyl-CoA . It is also related to or classified as long-chain fatty acyl-CoA .
The molecule <smiles>OP(=O)([O-])[O-]</smiles> is a phosphate ion that is the conjugate base of dihydrogenphosphate. It has a role as a Saccharomyces cerevisiae metabolite and a cofactor. It is a divalent inorganic anion and a phosphate ion. It is a conjugate base of a dihydrogenphosphate. It is a conjugate acid of a phosphate(3-).
The molecule <smiles>O(C=1C=C(C(=O)NCC(O)=O)C=CC1)C</smiles> is 2-{[hydroxy(3-methoxyphenyl)methylidene]amino}acetic acid. Its functional parent is N-benzoylglycine. It is also related to or classified as N-acylglycine .
The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=CC=3OC=C(C4=CC=C(O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C(O)=O)C=C4)C(=O)C3C=C2)C(O)=O</smiles> is daidzein diglucuronide. It is also related to or classified as acrovestone . It is also related to or classified as isoflavonoid.
The molecule <smiles>C[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)OP(=O)(O)OC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)NC(=O)C)O[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)NC(=O)C)NC(=O)C</smiles> is a polyprenyl glycosyl phosphate consisting of N-acetyl-alpha-D-galactosaminyl-(1->3)-N,N'-diacetyl-alpha-D-bacillosamine linked via a diphospho group to tritrans,heptacis-undecaprenol. It is a conjugate acid of a N-acetyl-alpha-D-galactosaminyl-(1->3)-N,N'-diacetyl-alpha-D-bacillosaminyl-tritrans,heptacis-undecaprenyl diphosphate(2-).
The molecule <smiles>CCC(=O)O[C@@H]1[C@H](C)[C@H](C)[C@@H](OC(C)=O)c2cc(OC)c(OC)c(OC)c2-c2c1cc1OCOc1c2OC</smiles> is A lignan with a dibenzocyclooctadiene skeleton isolated from Kadsura ananosma. It has the role of plant metabolite. It is also related to or classified as lignan .  It is also related to or classified as propanoate ester .   It is also related to or classified as acetate ester . It is also related to or classified as aromatic ether, oxacycle, organic heterotetracyclic compound.
The molecule <smiles>O1[C@]([C@H]([C@@H]([C@@H]([C@@H]1OP(=O)(O)O)O)O)O)([H])[C@@H](COP(=O)(O)O)O</smiles> is d-glycero-beta-D-manno-heptose in which the hydrogens of the hydroxy groups at positions 1 and 7 are substituted by dihydrogen phosphate groups. It is a conjugate acid of D-glycero-beta-D-manno-heptose 1,7-bisphosphate(4-). It is also related to or classified as D-glycero-D-manno-heptose 1,7-bisphosphate .
The molecule <smiles>CCCCCCCCCCCCCCCCCCCC/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 a very long-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2E)-tricosenoic acid. It is an alk-2-enoyl-CoA, a trans-2-enoyl-CoA, a monounsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It is a conjugate acid of a (2E)-tricosenoyl-CoA(4-).
The molecule <smiles>CCN1C2=CC3=C(C=C2C(=CC1(C)C)C)C(=C4C=C5C(=CC([N+](=C5C=C4O3)CC)(C)C)C)C6=C(C=C(C=C6)C(=O)O)C(=O)O</smiles> is the meta-isomer of ATTO 590 cation. It has a role as a fluorochrome. It is a dicarboxylic acid, an organic heteropentacyclic compound, a xanthene dye and an organic cation.
The molecule <smiles>C1=CC=C2C(=C1)C(OS2(=O)=O)(C3=CC(=C(C(=C3)Br)O)Br)C4=CC(=C(C(=C4)Br)O)Br</smiles> is 3H-2,1-Benzoxathiole 1,1-dioxide in which both of the hydrogens at position 3 have been substituted by 3,5-dibromo-4-hydroxyphenyl groups. It is used as a laboratory indicator, changing from yellow below pH 3 to purple at pH 4.6, and as a size marker for monitoring the progress of agarose gel and polyacrylamide gel electrophoresis. It has also been used as an industrial dye. It has a role as a two-colour indicator, an acid-base indicator and a dye. It is a sultone, an arenesulfonate ester, a 2,1-benzoxathiole, a member of phenols and an organobromine compound.
The molecule <smiles>O([C@@H]1[C@@H](O)[C@@H](O)[C@H](O[C@H]1O)CO[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO)[C@@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)CO</smiles> is A galactotriose that is beta-D-galactopyranose in which the hydroxy groups at positions 2 and 6 have been converted to the corresponding beta-D-galactopyranosyl derivatives. Its functional parent is beta-(1->6)-galactobiose. Its functional parent is beta-D-Galp-(1->2)-beta-D-Galp. It is also related to or classified as galactotriose.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@H]([C@H](OC1OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)CO)O)O</smiles> is dianion of UDP-N-acetyl-D-galactosamine arising from deprotonation of the diphosphate OH groups; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of an UDP-N-acetyl-D-galactosamine.
The molecule <smiles>COc1cc2[C@H](OC(C)=O)[C@@H](C)[C@@H](C)[C@@H](OC(C)=O)c3cc4OCOc4c(OC)c3-c2c(OC)c1OC</smiles> is A lignan with a dibenzocyclooctadiene skeleton isolated from Kadsura ananosma. It has the role of neuroprotective agent. It has the role of plant metabolite. It is also related to or classified as lignan .    It is also related to or classified as acetate ester . It is also related to or classified as aromatic ether, oxacycle, organic heterotetracyclic compound.
The molecule <smiles>[H][C@@]1(O[C@H](OP(O)(O)=O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@H](O)COP(O)(O)=O</smiles> is d-glycero-alpha-D-manno-heptose in which the hydrogens of the hydroxy groups at positions 1 and 7 are substituted by dihydrogen phosphate groups. It is a conjugate acid of D-glycero-alpha-D-manno-heptose 1,7-bisphosphate(4-). It is also related to or classified as D-glycero-D-manno-heptose 1,7-bisphosphate .
The molecule <smiles>C([C@@H](C(=O)O)N)C(=O)OP(=O)(O)O</smiles> is the 4-phospho derivative of L-aspartic acid. It has a role as an Escherichia coli metabolite. It is an aminoacyl phosphate, a L-aspartic acid derivative and a non-proteinogenic L-alpha-amino acid. It is a conjugate acid of a 4-phosphonato-L-aspartic acid(2-) and a 4-phospho-L-aspartate.
The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3CCOCC3)C(=O)N(C[C@H]1OC)C)C)C</smiles> is N-[(4S,7R,8S)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-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>C[C@H](CO)C1=CC2=C(C=C1)C=C(C=C2)OC</smiles> is an aromatic ether in which the substituents on oxygen are 6-[(2S)-1-hydroxypropan-2-yl]-2-naphthyl and methyl. It has a role as a non-steroidal anti-inflammatory drug, a non-narcotic analgesic and an antipyretic.
The molecule <smiles>C[C@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)C#N)OC[C@@H]3[C@@H](CC[C@@H](O3)CCN(C1=O)C)OC)C)OC</smiles> is LSM-11551. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCC[C@@H](/C=C/C=C\\C/C=C\\C=C\\[C@H](CCCC(=O)O)O)O</smiles> is a DiHETE that is (6E,8Z,11Z,13E)-icosatetraenoic acid in which the two hydroxy substituents are placed at the 5S- and 15S-positions. It has a role as a rat metabolite and a human xenobiotic metabolite. It is a conjugate acid of a 5(S),15(S)-DiHETE(1-).
The molecule <smiles>COc1cc2[C@H](OC(C)=O)[C@@H](C)[C@@H](C)[C@@H](O)c3cc4OCOc4c(OC)c3-c2c(OC)c1OC</smiles> is A lignan with a dibenzocyclooctadiene skeleton isolated from Kadsura ananosma. It has the role of metabolite. It has the role of plant metabolite. It is also related to or classified as lignan .  It is also related to or classified as secondary alcohol .   It is also related to or classified as acetate ester . It is also related to or classified as aromatic ether, oxacycle, organic heterotetracyclic compound.
The molecule <smiles>COC1=C(C=CC(=C1)CO)O</smiles> is a monomethoxybenzene that is 2-methoxyphenol substituted by a hydroxymethyl group at position 4. It has a role as a plant metabolite. It is a member of guaiacols and a member of benzyl alcohols.
The molecule <smiles>[H][C@@]1(O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@H](O)COP([O-])([O-])=O</smiles> is the dianion obtained by removal of two protons from the phosphate group of D-glycero-beta-D-manno-heptose 7-phosphate. It is also related to or classified as D-glycero-D-manno-heptose 7-phosphate(2-) .
The molecule <smiles>C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]\\2[C@@]1(CCC/C2=C\\C=C/3\\C[C@H]([C@H]([C@@H](C3=C)O)OCCCO)O)C</smiles> is a hydroxycalciol that is calcitriol with a 3-hydroxypropoxy group at position 2. It has a role as a metabolite. It is a tetrol, a member of D3 vitamins and a hydroxycalciol. It derives from a calcitriol.
The molecule <smiles>CC1=C(NC(=C1CCC(=O)O)CC2=C(C(=C(N2)/C=C/3\\NC(=O)C(=C3C)C=C)C)CCC(=O)O)/C=C/4\\NC(=O)C(=C4C)C=C</smiles> is a biladiene that is a linear tetrapyrrole and a regioisomer of bilirubin IXalpha, in which the dipyrroles are of exovinyl type only. It is a dicarboxylic acid and a member of biladienes.
The molecule <smiles>[I-].[I-].[I-].[I-].[H]C(=C1Oc2ccccc2N1C)c1cc[n+](CCC[N+](C)(C)CCC[N+](C)(C)CCC[n+]2ccc(C([H])=C3Oc4ccccc4N3C)c3ccccc23)c2ccccc12</smiles> is YoYo-1. It has the role of fluorochrome. It is also related to or classified as cyanine dye, organic iodide salt.
The molecule <smiles>C(C(=O)C(=O)O)C(CC(=O)O)(C(=O)O)O</smiles> is a tricarboxylic acid that is the 2-oxo derivative of homocitric acid. It derives from a homocitric acid. It is a conjugate acid of a 2-hydroxy-4-oxobutane-1,2,4-tricarboxylate.
The molecule <smiles>CCC(=O)N1C[C@@H]([C@H](CN(C(=O)C2=C(C=C(C=C2)NS(=O)(=O)C)OC[C@H]1C)C)OC)C</smiles> is 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]methanesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCC(=O)N1C[C@H]([C@@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)C3CCCCC3)OC[C@@H]1C)C)OC)C</smiles> is N-[(5S,6R,9S)-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]cyclohexanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC1=CC(=CC=C1)C2CN(CCC3=C(C(=C(C=C23)O)O)Cl)C.Br</smiles> is a hydrobromide salt prepared from N-methyl-6-chloro-1-(3-methylphenyl)-2,3,4,5-tetrahydro-3-benzazepine-7,8-diol and one equivalent of hydrogen bromide. Dopamine D1-like receptor partial agonist (Ki values are 1.18, 7.56, 920 and 399 nM for rat D1, D5, D2 and D3 receptors respectively). May act as an antagonist in vivo, producing anti-Parkinsonian effects and antagonising the behavioral effects of cocaine. It has a role as a dopamine agonist and a prodrug. It contains a N-methyl-6-chloro-1-(3-methylphenyl)-2,3,4,5-tetrahydro-3-benzazepinium-7,8-diol(1+).
The molecule <smiles>OC(CC(O)=O)C(O)=O.CN(C)CCc1c[nH]c2ccc(CS(=O)(=O)N3CCCC3)cc12</smiles> is the malate salt of almotriptan. It has the role of non-steroidal anti-inflammatory drug. It has the role of serotonergic agonist. It has the role of vasoconstrictor agent. It is also related to or classified as malate salt.
The molecule <smiles>COc1cc2[C@@H](O)[C@@H](C)[C@@H](C)[C@@H](OC(C)=O)c3cc4OCOc4c(OC)c3-c2c(OC)c1OC</smiles> is A lignan with a dibenzocyclooctadiene skeleton isolated from Kadsura ananosma. It has the role of metabolite. It has the role of plant metabolite. It is also related to or classified as lignan .  It is also related to or classified as secondary alcohol .   It is also related to or classified as acetate ester . It is also related to or classified as aromatic ether, oxacycle, organic heterotetracyclic compound.
The molecule <smiles>[H][C@@]12CC[C@]3(O)C[C@H](C[C@@H](O)[C@]3(CO)[C@@]1([H])[C@H](O)C[C@]1(C)[C@H](CC[C@]21O)C1=CC(=O)OC1)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O</smiles> is A steroid hormone that is a multi-hydroxylated alpha-L-rhamnosyl cardenoloide. It binds to and inhibits the plasma membrane Na(+)/K(+)-ATPase (sodium pump). It has been isolated naturally from Strophanthus gratus. It has the role of anti-arrhythmia drug. It has the role of cardiotonic drug. It has the role of EC 3.6.3.10 (H(+)/K(+)-exchanging ATPase) inhibitor. It has the role of ion transport inhibitor. It has the role of EC 3.6.3.9 (Na(+)/K(+)-transporting ATPase) inhibitor. It has the role of plant metabolite. It has the role of EC 2.3.3.1 [citrate (Si)-synthase] inhibitor. It has the role of EC 3.1.3.41 (4-nitrophenylphosphatase) inhibitor. It is a conjugate acid of ouabain(1-).   It is also related to or classified as alpha-L-rhamnoside . It is also related to or classified as 11alpha-hydroxy steroid, steroid hormone, 14beta-hydroxy steroid, cardenolide glycoside, 5beta-hydroxy steroid.
The molecule <smiles>O1[C@]([C@H]([C@@H]([C@@H]([C@@H]1O)O)O)O)([H])[C@@H](COP(=O)(O)O)O</smiles> is the 1-beta-anomer of D-glycero-D-manno-heptose 7-phosphate. It is a conjugate acid of D-glycero-beta-D-manno-heptose 7-phosphate(2-). It is also related to or classified as D-glycero-D-manno-heptose 7-phosphate .
The molecule <smiles>CCCCC/C=C\\C/C=C\\[C@@H]([C@@H]1[C@@H](O1)C/C=C\\CCCC(=O)O)O</smiles> is an epoxy(hydroxy)icosatrienoic acid that is the (8S,9S)-epoxy-(10R)-hydroxy derivative of icosa-(5Z,11Z,14Z)-trienoic acid. It is a conjugate acid of an (8S,9S)-epoxy-(10R)-hydroxyicosa-(5Z,11Z,14Z)-trienoate.
The molecule <smiles>C[C@H](CCC=C(C)C)[C@H]1CC[C@@H]2[C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4CO)O)C)C</smiles> is a 3beta-sterol that is zymosterol which carries a hyroxymethyl group at position 4. It has a role as a Saccharomyces cerevisiae metabolite. It is a primary alcohol, a 3beta-sterol and a cholestanoid. It derives from a zymosterol.
The molecule <smiles>COC1=CC=C(C=C1)C#CC2=CC=C(C=C2)[C@H]3[C@H]4CN(CC(=O)N4[C@@H]3CO)C(=O)C5=CC=C(C=C5)F</smiles> is (6S,7S,8S)-4-[(4-fluorophenyl)-oxomethyl]-8-(hydroxymethyl)-7-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CCCCCCCCCCCCCCCCOC[C@H](COC(=O)CCCCCCC/C=C\\CCCCCCCC)OC(=O)C</smiles> is a 1-alkyl-2-acetyl-3-acyl-sn-glycerol in which the alkyl and acyl groups are specified as palmityl and oleoyl. It derives from a 1-O-palmityl-2-acetyl-sn-glycerol and an oleic acid.
The molecule <smiles>COc1cc2[C@@H](O)[C@@H](C)[C@@H](C)[C@@H](O)c3cc4OCOc4c(OC)c3-c2c(OC)c1OC</smiles> is A lignan with a dibenzocyclooctadiene skeleton isolated from Kadsura ananosma. It has the role of metabolite. It has the role of plant metabolite. It is also related to or classified as diol . It is also related to or classified as lignan . It is also related to or classified as aromatic ether, oxacycle, organic heterotetracyclic compound.
The molecule <smiles>C1(=C(C(CCC1(C)C)=O)C)/C=C/C(=C/C=C/C(=C/CO)/C)/C</smiles> is A retinoid that is all-trans-retinol in which the hydrogens at position 4 have been replaced by an oxo group. It has the role of antineoplastic agent. Its functional parent is all-trans-retinol. It is also related to or classified as primary allylic alcohol . It is also related to or classified as retinoid .  It is also related to or classified as enone . It is also related to or classified as cyclic ketone.
The molecule <smiles>C1=CC(=CC=C1/C=C(/C(=O)O)\\S)I</smiles> is an organoiodine compound that is acrylic acid in which the vinylic hydrogens at positions 2 and 3 are replaced by mercapto and 4-iodophenyl groups respectively (the Z geoisomer). It has a role as a calpain inhibitor and an apoptosis inhibitor. It is an organoiodine compound, a member of cinnamic acids and a thioenol. It derives from a trans-cinnamic acid.