mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C1CCC(CC1)C(=O)N2CC3(C2)[C@@H]([C@@H](N3C(=O)C4=CN=CC=C4)CO)C5=CC=CC=C5</smiles> is cyclohexyl-[(2R,3R)-2-(hydroxymethyl)-1-[oxo(3-pyridinyl)methyl]-3-phenyl-1,6-diazaspiro[3.3]heptan-6-yl]methanone. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C1=CN=CC=C1C2=CNC(=O)C(=C2)N</smiles> is A 3,4'-bipyridine substituted at positions 5 and 6 by an amino group and a keto function respectively. A pyridine phosphodiesterase 3 inhibitor, it is a drug that may improve the prognosis in patients with congestive heart failure. It has the role of cardiovascular drug. It has the role of EC 3.1.4.* (phosphoric diester hydrolase) inhibitor. It is also related to or classified as bipyridines.
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@H](C)CO)C)CNC</smiles> is N-[(3S,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
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](CO)O)(C(=O)O)O[C@@H]3C[C@@](O[C@@H]([C@@H]3O)[C@@H](CO)O)(C(=O)O)OC[C@@H]4[C@H]([C@@H]([C@H]([C@@H](O4)OC[C@@H]5[C@H]([C@@H]([C@H]([C@H](O5)OP(=O)(O)O)N)O)O)N)O)OP(=O)(O)O)[C@@H](CO)O)O)O</smiles> is an amino pentasaccharide antigen consisting of three 3-deoxy-D-manno-oct-2-ulose residues and two glucosamine residues (one at the reducing end) in a linear sequence, with two phosphate groups attached. It has a role as an antigen.
The molecule <smiles>O=C1C2=C(O)C=CC=C2C(=O)C3=C1C=C4[C@@H](OC5OC(C(O)(C(O)C)C(C5)O)C)[C@@]6(O[C@]7(C(C4=C3O)C6)NC8=NCCC8=C7)C</smiles> is Isoquinocycline A. It is also related to or classified as quinone . It is also related to or classified as tetracenes.
The molecule <smiles>CCCCC[C@H](O)\C=C\[C@H]1O[C@H]2C[C@H](O2)[C@@H]1C\C=C/CCCC(O)=O</smiles> is A thromboxane which is produced by activated platelets and has prothrombotic properties: it stimulates activation of new platelets as well as increases platelet aggregation. It has the role of mouse metabolite. It is a conjugate acid of thromboxane A2(1-).  It is also related to or classified as thromboxanes A . It is also related to or classified as epoxy monocarboxylic acid.
The molecule <smiles>C[C@@H]1C[C@@H]2[C@@H](C2(C)C)[C@@H]3C=C([C@H]([C@]4([C@@]1(C3=O)C=C([C@@H]4O)C)O)O)CO</smiles> is a tetracyclic diterpenoid that is 1a,2,5,5a,6,9,10,10a-octahydro-1H-2,8a-methanocyclopenta[a]cyclopropa[e][10]annulen-11-one substituted at positions 5, 5a and 6 by hydroxy groups, positions 1, 1, 7 and 9 by methyl groups, position 4 by a hydroxymethyl group and position 1 by an oxo group (the 1aR,2S,5R,5aR,6S,8aS,9R,10aR diastereomer). It is a tetracyclic diterpenoid and a cyclic terpene ketone.
The molecule <smiles>CCCCC\C=C/C=C/[C@@H](O)CCCCCCCC([O-])=O</smiles> is A hydroxy fatty acid anion obtained by deprotonation of the carboxy group of 9(S)-HODE; major species at pH 7.3. It is also related to or classified as HODE(1-), polyunsaturated fatty acid anion, octadecanoid anion, hydroxy fatty acid anion.
The molecule <smiles>O[C@H](COP(O)(O)=O)[C@H](O)[C@@H](O)C=O</smiles> is A xylose phosphate that is D-xylose carrying a phosphate group at position 5. It has the role of bacterial metabolite. Its functional parent is aldehydo-D-xylose. It is also related to or classified as xylose phosphate.
The molecule <smiles>O([C@@H]1[C@@H](O)[C@H](O[C@@H]2[C@H](O)[C@@H](O)[C@@H](O[C@@H]2CO)O)O[C@@H]([C@H]1O)CO)[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO</smiles> is A trisaccharide consisting of two beta-D-glucopyranosyl groups and a beta-D-galactopyranosyl groupjoined in sequence by (1->3) and (1->4) glycosidic bonds. It is also related to or classified as trisaccharide.
The molecule <smiles>CC[C@](C(=O)C)(C(=O)O)O</smiles> is a 3-oxo monocarboxylic acid that is butanoic acid in which the hydrogens at position 2 are replaced by an acetyl and a hydroxy group (the S enantiomer). It is a 3-oxo monocarboxylic acid, a hydroxy monocarboxylic acid and a tertiary alpha-hydroxy ketone. It derives from a butyric acid. It is a conjugate acid of a (S)-2-acetyl-2-hydroxybutanoate.
The molecule <smiles>[Br-].CCCCCCCCCC[N+](C)(C)C</smiles> is A quarternary ammonium salt whose basic unit comprises a decyltrimethylammonium cation and a bromide anion. It has the role of surfactant. It is also related to or classified as bromide salt, quaternary ammonium salt.
The molecule <smiles>C[C@@]12C[C@H](O)C[C@H]1[C@@H]1CC=C3C[C@@H](O)CC[C@]3(C)[C@H]1CC2</smiles> is 5-Androstene-3beta,16alpha-diol. It has the role of androgen. It is also related to or classified as 3-hydroxy steroid.
The molecule <smiles>O([C@H]1O[C@@H]([C@@H](O[C@H]2O[C@@H]([C@@H](O[C@H]3O[C@@H]([C@@H](O[C@H]4O[C@@H]([C@@H](O)[C@@H]([C@H]4O)O)CO)[C@@H]([C@H]3O)O)CO)[C@@H]([C@H]2O)O)CO)[C@@H]([C@H]1O)O)CO)[C@@H]5[C@H](OC(=O)[C@@H]([C@H]5O)O)CO</smiles> is D-maltopentaono-1,5-lactone. Its functional parent is D-glucono-1,5-lactone. It is also related to or classified as pentasaccharide.
The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC=2C=3C(C=CC2)=CC=CC3)CO</smiles> is A beta-D-glucoside that is beta-D-glucopyranose in which the anomeric hydroxy hydrogen has been replaced by a 1-naphthyl group. It has the role of Brassica napus metabolite. It has the role of algal metabolite. Its functional parent is 1-naphthol. It is also related to or classified as beta-D-glucoside . It is also related to or classified as naphthalenes.
The molecule <smiles>CCCN(C)C[C@@H]1[C@@H](CN(C(=O)C2=C(C=CC(=C2)N(C)C)O[C@@H](CCCCO1)C)[C@H](C)CO)C</smiles> is (3R,9S,10R)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC([C@H](C(NCCC(NCCSC(CCCCO[C@@H]4O[C@@H](C)[C@@H](C[C@H]4O)O)=O)=O)=O)O)(C)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate groups of oscr#9-CoA; major species at pH 7.3. It is also related to or classified as acyl-CoA(4-) .
The molecule <smiles>S1[C@@]23N(C(=O)[C@@]45S[C@@H]6CC([C@@H]([C@H](N4C2=O)[C@H]6O)C5)=O)[C@@H]7[C@H]([C@H]1CC(=O)[C@@H]7C3)O</smiles> is Epicoccin D. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C1=CC=C2C(=C1)C(=CN2)C(=O)OC3=CC=C(C=C3)C(=O)N[C@H](CCCN=C(N)N)C(=O)O</smiles> is a D-arginine derivative, a N-acyl-D-amino acid, a heteroarenecarboxylate ester, a member of indoles and a member of guanidines. It has a role as a metabolite.
The molecule <smiles>O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1cc(O)c(O)c(O)c1</smiles> is A flavan-3,3',4',5,5',7-hexol having (2R,3R)-configuration. It has the role of antioxidant. It has the role of plant metabolite. It has the role of food component. It is also related to or classified as catechin . It is also related to or classified as flavan-3,3',4',5,5',7-hexol .
The molecule <smiles>CC(C)[C@@H](C(=O)O)NC(=O)C</smiles> is an L-valine derivative in which one of the amino hydrogens of L-valine has been replaced by an acetyl group. It is a N-acetyl-L-amino acid and a L-valine derivative. It is a conjugate acid of a N-acetyl-L-valinate.
The molecule <smiles>O=C(\C=C\c1ccccc1)N1CCCC(=C1)[C@@H]1CCCCN1</smiles> is Adenocarpine. It is also related to or classified as tertiary carboxamide . It is also related to or classified as cinnamamides.
The molecule <smiles>O=C(O)[C@@]1(O)[C@@]2(O[C@@](CCCC(OC(=O)C)C(C/C=C/C3=CC=CC=C3)C)(O[C@H]1C(=O)OC)[C@H]([C@@H]2OC(=O)CCCCCC/C=C/C4=CC=CC=C4)O)C(=O)O</smiles> is F-10863B. Its functional parent is hexacarboxylic acid. It is also related to or classified as organooxygen compound.
The molecule <smiles>[C@@]12([C@](CC[C@@H]([C@]13OC=4[C@](C3)(C(=C(C(C4C)=O)C(=O)OC)C)C)C)([H])C(C(CC2)=O)(C)C)C</smiles> is chermesin D methyl ester. It is also related to or classified as methyl ester . It is also related to or classified as organic heterotetracyclic compound, cyclic ketone, meroterpenoid.
The molecule <smiles>C1=CC2=C(C=C(C=C2)S(=O)(=O)NC3=C(C=C(C=C3)Cl)Cl)C(=O)C1NC(=O)CNC4=C(C=C(C=C4)Cl)Cl</smiles> is a naphthalen-1-one having an N-2,4-dichlorophenylglycinamido group at the 2-position and a [(2,4-dichlorophenyl)amino]sulfonyl group at the 7-position. It is a sulfonamide, a naphthalenone and a dichlorobenzene.
The molecule <smiles>CCCCC\C=C/C[C@@H]1O[C@@H]1\C=C\C(O)C\C=C/CCCC(O)=O</smiles> is A C20 trienoic hydroxy fatty acid consisting of 8-hydroxyicosa-5,9,14-trienoic acid having an epoxy group at the 11,12-position. Its functional parent is (5Z,9E,14Z)-icosa-5,9,14-trienoic acid. It is a conjugate acid of (5Z,9E,14Z)-(8xi,11R,12S)-11,12-epoxy-8-hydroxyicosa-5,9,14-trienoate.  It is also related to or classified as long-chain fatty acid . It is also related to or classified as hydroxy polyunsaturated fatty acid, epoxy fatty acid, trienoic fatty acid.
The molecule <smiles>[O-][N+](=O)N1CN(CN(C1)[N+]([O-])=O)N=O</smiles> is 1,3-dinitro-5-nitroso-1,3,5-triazinane. It is also related to or classified as nitrosamine . It is also related to or classified as 1,3,5-triazinanes, N-nitro compound.
The molecule <smiles>CC(C)=CCc1cc(ccc1O)C(=O)Nc1c(O)c2ccc(O[C@@H]3OC(C)(C)[C@H](O)[C@@H](O)[C@H]3O)c(C)c2oc1=O</smiles> is A hydroxycoumarin that is novobiocin lacking the 3-O-carbamoyl and 4-O-methyl groups from the hexose ring. It has the role of metabolite. It is a conjugate acid of desmethyldescarbamoylnovobiocin(1-).  It is also related to or classified as hexoside . It is also related to or classified as benzamides, hydroxycoumarin, monosaccharide derivative.
The molecule <smiles>O([C@H]1O[C@@H]([C@@H](O[C@H]2O[C@@H]([C@@H](O[C@H]3O[C@@H]([C@@H](O)[C@@H]([C@H]3O)O)CO)[C@@H]([C@H]2O)O)CO)[C@@H]([C@H]1O)O)CO)[C@@H]4[C@H](OC(=O)[C@@H]([C@H]4O)O)CO</smiles> is D-maltotetraono-1,5-lactone. Its functional parent is D-glucono-1,5-lactone. It is also related to or classified as tetrasaccharide .
The molecule <smiles>[C@@H](OC(CCCCCCCCCCCCCCC)=O)(COC(CCCCCCCCCCCCCCC)=O)COP(=O)(OC[C@H](COP(=O)(O)O)O)O</smiles> is A 3-(3-sn-phosphatidyl)-sn-glycerol 1-phosphate in which both phosphatidyl acyl groups are specified as hexadecanoyl (palmitoyl). It has the role of Brassica napus metabolite. Its functional parent is hexadecanoic acid. It is also related to or classified as 1-(3-sn-phosphatidyl)-sn-glycerol 3-phosphate .
The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)CC3CCCCC3</smiles> is N-[(4S,7S,8R)-5-(cyclohexylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-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>CCCCCCCC/C=C\\CCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCC/C=C\\C/C=C\\C/C=C\\CCCCC)COP(=O)([O-])OCC[N+](C)(C)C</smiles> is a phosphatidylcholine 42:4 in which the acyl groups specified at positions 1 and 2 are (6Z,9Z,12Z)-octadecatrienoyl and (15Z)-tetracosenoyl respectively. It derives from a gamma-linolenic acid and a (15Z)-tetracosenoic acid.
The molecule <smiles>BrCC#CCCCCCCCC#CC#CCCCC(=O)OC</smiles> is methyl 18-bromooctadeca-5,7,16-triynoate. It is also related to or classified as fatty acid methyl ester .
The molecule <smiles>C12=NC=C(N=C2C(NC(=N1)N)=O)C(=O)[O-]</smiles> is the conjugate base of 2-amino-4-oxo-6-pteridinecarboxylic acid obtained by deprotonation of the carboxy group; major species pH 7.3. It is also related to or classified as pteroic acids.
The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC([C@H](C(NCCC(NCCSC(CCCCO[C@@H]4O[C@@H](C)[C@@H](C[C@H]4O)O)=O)=O)=O)O)(C)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of oscr#9. Its functional parent is oscr#9. It is a conjugate acid of oscr#9-CoA(4-). It is also related to or classified as acyl-CoA .
The molecule <smiles>C[N+]1(CCCCC1)CC2=CC=C(C=C2)C(=O)NCCO</smiles> is benzamide substituted on nitrogen by a 2-hydroxyethyl group and at the 4-position by an (N-methylpiperidinio)methyl group. It has a role as a hapten. It is a monocarboxylic acid amide, a piperidinium ion and a member of benzamides.
The molecule <smiles>[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])C[C@H](O)C2=CC(=O)C=C[C@]12C</smiles> is A glucocorticoid that is prednisolone carrying a hydroxy group at the 6alpha position. It is a metabolite of prednisolone found in human urine. It has the role of human urinary metabolite. Its functional parent is prednisolone. It is also related to or classified as primary alpha-hydroxy ketone . It is also related to or classified as tertiary alpha-hydroxy ketone .    It is also related to or classified as 11beta-hydroxy steroid .   It is also related to or classified as C21-steroid . It is also related to or classified as 3-oxo-Delta(1),Delta(4)-steroid . It is also related to or classified as glucocorticoid, 17alpha-hydroxy steroid, 21-hydroxy steroid, 6alpha-hydroxy steroid, 20-oxo steroid.
The molecule <smiles>CCCCC\C=C/C[C@@H](O)C(O)\C=C\C(O)C\C=C/CCCC(O)=O</smiles> is A hydroxy monocarboxylic acid consisting of icosa-5,9,14-trienoic acid having three hydroxy groups placed at the 8-, 11- and 12-positions. Its functional parent is (5Z,9E,14Z)-icosa-5,9,14-trienoic acid. It is a conjugate acid of (5Z,9E,12S,14Z)-8,11,12-trihydroxyicosa-5,9,14-trienoate. It is also related to or classified as hydroxy monocarboxylic acid.
The molecule <smiles>C1C(=C(N2[C@H](S1)[C@@H](C2=O)NC(=O)CCC[C@H](C(=O)O)N)C(=O)O)CO</smiles> is a 3-hydroxymethylcephalosporin having a (5-amino-5-carboxypentanoyl)amino group at the 7-position. It is a conjugate acid of a deacetylcephalosporin C(1-).
The molecule <smiles>OCC(C(O)=O)c1ccccc1</smiles> is A 3-hydroxy monocarboxylic acid that is propionic acid in which one of the hydrogens at position 2 is substituted by a phenyl group, and one of the methyl hydrogens is substituted by a hydroxy group. It has the role of human xenobiotic metabolite. Its functional parent is propionic acid. Its functional parent is hydratropic acid. It is a conjugate acid of tropate. It is also related to or classified as 3-hydroxy monocarboxylic acid.
The molecule <smiles>O1C(C(O)C(O)C(O)C1OC=2C=3OC(CC3C=C4C2OC(=O)C=C4)C(C)=C)CO</smiles> is (R)-Apiumetin 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]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@H](C)CO)C)CNC</smiles> is 1-[(3R,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-propan-2-ylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>O([C@H]1O[C@@H]([C@@H](O[C@H]2O[C@@H]([C@@H](O)[C@@H]([C@H]2O)O)CO)[C@@H]([C@H]1O)O)CO)[C@@H]3[C@H](OC(=O)[C@@H]([C@H]3O)O)CO</smiles> is D-maltotriono-1,5-lactone. Its functional parent is D-glucono-1,5-lactone. It is also related to or classified as trisaccharide.
The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=CC(=C(O)C=C2)C(O)=O)CO</smiles> is A monohydroxybenzoic acid that is 2,5-dihydroxybenzoic acid in which the phenolic hydrogen at position 5 has been replaced by a beta-D-glucosyl residue. It has the role of Brassica napus metabolite. Its functional parent is 2,5-dihydroxybenzoic acid. It is also related to or classified as beta-D-glucoside . It is also related to or classified as monohydroxybenzoic acid.
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)C(=O)NC3=CC4=C(C=C3)OCO4</smiles> is 3-(1,3-benzodioxol-5-yl)-1-[[(3R,9S,10R)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCc1nc2CCCCC(=O)c2n1Cc1ccc(cc1)-c1ccccc1-c1nnn[nH]1</smiles> is pratosartan. It has the role of antihypertensive agent. It is also related to or classified as biphenylyltetrazole.
The molecule <smiles>O=C1NC=2C(=O)C(=C(OC)C(C2)=O)C[C@H](C[C@H](OC)[C@H](O)[C@H](C=C([C@@H]([C@H](CCC=C1C)OC)O)C)C)C</smiles> is 4,5-dihydro-7-O-descarbamoyl-7-hydroxygeldanamycin. It is also related to or classified as enol ether . It is also related to or classified as enone .
The molecule <smiles>CC1([C@@H]2C[C@H]1C(=O)C[C@@H]2CO)C</smiles> is a cyclic monoterpene ketone that is bicyclo[3.1.1]heptan-2-one which is substituted at positions 4, 6, and 6 by hydroxymethyl, methyl, and methyl groups (the 1R,4S,5R stereoisomer). It has been found in Japanese Paeoniae Radix, which has been used in various Chinese medicinal preparations as an anodyne, sedative, antispasmodic, and astringent. It has a role as a plant metabolite. It is a carbobicyclic compound, a monoterpenoid, a primary alcohol and a cyclic monoterpene ketone.
The molecule <smiles>C(CCCC([O-])=O)O[C@@H]1O[C@@H](C)[C@@H](C[C@H]1O)O</smiles> is A hydroxy fatty acid ascaroside anion resulting from the deprotonation of the carboxy group of oscr#9. The conjugate base of oscr#9 and the major species at pH 7.3. It is also related to or classified as hydroxy fatty acid ascaroside anion.
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)CO)O)O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)N)O)O)O</smiles> is alpha-D-GalpN-(1->3)-[alpha-L-Fucp-(1->2)]-D-Galp in which the configuration of the anomeric carbon of the galactose residue at the reducing end is beta.
The molecule <smiles>C=1C(=CC2=C(C1)C=C(C=C2)O)Br</smiles> is A member of the class of naphthols that is 2-naphthol carrying an additional bromo substituent at position 6. Its functional parent is 2-naphthol.  It is also related to or classified as organobromine compound . It is also related to or classified as naphthols.
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@H](C)CO)C)CNC</smiles> is 1-[(3S,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-propan-2-ylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(C)(C)C1=CC(=C(C=C1NC(=O)C2=CNC3=CC=CC=C3C2=O)O)C(C)(C)C</smiles> is an aromatic amide obtained by formal condensation of the carboxy group of 4-oxo-1,4-dihydroquinoline-3-carboxylic acid with the amino group of 5-amino-2,4-di-tert-butylphenol. Used for the treatment of cystic fibrosis. It has a role as a CFTR potentiator and an orphan drug. It is a quinolone, a member of phenols, an aromatic amide and a monocarboxylic acid amide.
The molecule <smiles>OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)C(O)O[C@@H]7CO)O[C@@H]6CO)O[C@@H]5CO)O[C@@H]4CO)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A maltoheptaose heptasaccharide consisting of six alpha-D-glucose residues and a D-glucose residue joined in sequence by (1->4) glycosidic bonds. It is also related to or classified as maltoheptaose heptasaccharide.
The molecule <smiles>CC(C)(C=C)c1c(O)cc(O)c2c1oc(-c1ccccc1)c(O)c2=O</smiles> is A trihydroxyflavone that is galangin substituted by a 1,1-dimethylallyl moiety at position 8. It is isolated from the buds of Platanus acerifolia. Its functional parent is galangin.  It is also related to or classified as flavonols . It is also related to or classified as trihydroxyflavone.
The molecule <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[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](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O</smiles> is A branched amino heptasaccharide consisting of alpha-D-mannose,  beta-D-mannose and two N-acetyl-beta-D-glucosamine residues linked sequentially (1->6), (1->4) and (1->4), to the alpha-D-mannose residue of which are linked (1->3) and (1->6) two further alpha-D-mannose residues and to the beta-D-mannose residue of which is (1->3)-linked also an alpha-D-mannose residue. It has the role of epitope. It is also related to or classified as alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->6)]-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-2-D-GlcpNAc . It is also related to or classified as glucosamine oligosaccharide, amino heptasaccharide.
The molecule <smiles>S(C[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O)C(=NO)CCCCCSC</smiles> is an S-substituted glutathione in which the thiol hydrogen of glutathoine has been replaced by a 6-methylthiohexylhydroximoyl group. It has the role of Brassica napus metabolite. It is also related to or classified as N-hydroxyimidothioate . It is also related to or classified as S-substituted glutathione .
The molecule <smiles>CCCNC(=O)N1C[C@@H]2[C@H]([C@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C#CCC4CCCC4</smiles> is (6S,7R,8S)-7-[4-(3-cyclopentylprop-1-ynyl)phenyl]-8-(hydroxymethyl)-2-oxo-N-propyl-1,4-diazabicyclo[4.2.0]octane-4-carboxamide. It is also related to or classified as benzenes, ring assembly, azetidines.
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)CC3=CC=CC=C3C(=O)O</smiles> is 2-[[(5R,6S,9R)-14-acetamido-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-8-yl]methyl]benzoic acid. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CN(C)CCOC(c1ccccc1)c1ccc(Br)cc1</smiles> is A  tertiary amino compound that is the 4-bromobenzhydryl ether of 2-(dimethylamino)ethanol. An antihistamine with antimicrobial properties, it is used in the control of cutaneous allergies. It has the role of antimicrobial agent. It has the role of H1-receptor antagonist. It has the role of muscarinic antagonist. It is also related to or classified as organobromine compound . It is also related to or classified as tertiary amino compound.
The molecule <smiles>O=C(NCCCC(=O)OC)C1=CC(O)=C(O)C=C1</smiles> is methyl 4-(3,4-dihydroxybenzamido)butanoate. Its functional parent is gamma-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](OC1O)CO[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O</smiles> is an amino disaccharide consisting of alpha-D-mannopyranose and 2-acetamido-2-deoxy-D-glucopyranose residues joined in sequence by a (1->6) glycosidic bond. It is a member of acetamides, an amino disaccharide and a glycosylglucose derivative. It derives from an alpha-D-mannose and a N-acetyl-D-glucosamine.
The molecule <smiles>O(C[C@H](COP([O-])(=O)OC[C@H](COC(CCCCCCCCCCCCCCC)=O)O)O)C(CCCCCCCCCCCCCCC)=O</smiles> is 1-palmitoyl-sn-glycero-3-phospho-(3'-palmitoyl-1'-sn-glycerol)(1-). Its functional parent is hexadecanoate. It is also related to or classified as (R,S)-2,2'-lysobisphophatidate(1-) .
The molecule <smiles>[C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCC\C=C\C(=O)SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]2O[C@@H](N3C4=C(C(=NC=N4)N)N=C3)[C@@H]([C@@H]2OP([O-])([O-])=O)O)(=O)[O-])(=O)[O-])(C)C)O)=O</smiles> is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate groups of oscr#7-CoA; major species at pH 7.3. It is also related to or classified as acyl-CoA(4-) .