mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C[C@H]1CCC[C@@]2([C@@]1(C[C@@H](CC2)C(C)(C)O)O)C</smiles> is a carbobicyclic compound that is decahydronaphthalene substituted at positions 2, 4a, 8 and 8a by 2-hydroxypropan-2-yl, methyl, methyl and hydroxy groups, respectively. The (3R,4aS,5S,8aS) stereoisomer. It has a role as a bacterial metabolite and a plant metabolite. It is a carbobicyclic compound, a eudesmane sesquiterpenoid, a tertiary alcohol and a diol.
The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3CC3)C(=O)N(C[C@H]1OC)C)C)C(=O)C4=CC=CC=C4F</smiles> is N-[(4S,7R,8S)-5-[(2-fluorophenyl)-oxomethyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>N[C@@H](CCC(=O)NCCCC(O)=O)C(O)=O</smiles> is an N-acyl-gamma-aminobutyric acid resulting from the formal condensation of the amino group of 4-aminobutanoic acid with the gamma-carbxy group of L-glutamic acid. It has the role of Escherichia coli metabolite. It is a conjugate acid of 4-(L-gamma-glutamylamino)butanoate. It is also related to or classified as N-acyl-gamma-aminobutyric acid . It is also related to or classified as amino dicarboxylic acid.
The molecule <smiles>CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCC(O)=O</smiles> is A very long-chain omega-3 fatty acid that is tetracosanoic acid having five double bonds located at positions 9, 12, 15, 18 and 21 (the (9Z,12Z,15Z,18Z,21Z-isomer). It is a conjugate acid of (9Z,12Z,15Z,18Z,21Z)-tetracosapentaenoate. It is also related to or classified as omega-3 fatty acid, tetracosapentaenoic acid.
The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=C(C=C3)OC)C(=O)N(C[C@H]1OC)C)C)C</smiles> is 4-methoxy-N-[(4R,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]benzamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1=CC(=CC=C1[C@@H]2[C@H](C(=O)C3=C(C=C(C=C3O2)O)O)[C@H]4[C@@H](OC5=CC(=CC(=C5C4=O)O)O)C6=CC=C(C=C6)O)O</smiles> is a biflavonoid that consists of two units of 5,7,4'-trihydroxyflavanone joined together at position 3 and 3''. It has a role as a plant metabolite. It is a biflavonoid and a hydroxyflavone.
The molecule <smiles>CC(=O)C1(O)OCc2c(O)cccc2C=C1</smiles> is 1-(3,9-Dihydroxy-1,3-dihydrobenzo[c]oxepin-3-yl)ethanone, (rac)-. It has the role of metabolite. It is also related to or classified as oxacycle.
The molecule <smiles>CC(C)(C)NCC(C1=CC(=C(C=C1)O)O)O</smiles> is a member of the class of ethanolamines that is catechol in which the hydrogen at position 4 is replaced by a 2-(tert-butylamino)-1-hydroxyethyl group. It has a role as a beta-adrenergic agonist, an anti-asthmatic drug and a bronchodilator agent. It is a member of catechols, a secondary amino compound, a secondary alcohol, a triol and a member of ethanolamines.
The molecule <smiles>[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)C(=CC[C@@]21[H])C(C)=O</smiles> is 16,17-didehydroprogesterone. Its functional parent is progesterone.  It is also related to or classified as 3-oxo-Delta(4) steroid . It is also related to or classified as enone . It is also related to or classified as 20-oxo steroid.
The molecule <smiles>CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCC(=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 an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (9Z,12Z,15Z,18Z,21Z)-tetracosapentaenoic acid. It is a member of the n-3 PUFA and is the product of alpha-linolenic acid metabolism. Its functional parent is (9Z,12Z,15Z,18Z,21Z)-tetracosapentaenoic acid. It is a conjugate acid of (9Z,12Z,15Z,18Z,21Z)-tetracosapentaenoyl-CoA(4-). It is also related to or classified as unsaturated fatty acyl-CoA, very long-chain fatty acyl-CoA.
The molecule <smiles>CCCNC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@@H](CN([C@H](CO2)C)C(=O)C)C)OC)C</smiles> is 1-[(5R,6R,9S)-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-propylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CN(C)CCC1=CNC2=C1C(=CC=C2)OP(=O)(O)O</smiles> is a tryptamine alkaloid that is N,N-dimethyltryptamine carrying an additional phosphoryloxy substituent at position 4. The major hallucinogenic alkaloid isolated from Psilocybe mushrooms (also known as Teonanacatl or "magic mushrooms"). It has a role as a hallucinogen, a fungal metabolite, a prodrug and a serotonergic agonist. It is a tryptamine alkaloid, a tertiary amino compound and an organic phosphate. It derives from a psilocin. It is a conjugate acid of a psilocybin(1-).
The molecule <smiles>C[C@@H](O)C\C=C\c1cccc(O)c1CO</smiles> is (E)-2-(Hydroxymethyl)-3-(4-hydroxypent-1-enyl)phenol. It has the role of metabolite. It is also related to or classified as olefinic compound.
The molecule <smiles>C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O</smiles> is an N-glycosyl compound that is cytosine in which the proton at position 1 is replaced by a beta-D-glucuronosyl residue. It has a role as a bacterial metabolite. It is a N-glycosyl compound, a nucleobase-containing molecular entity, a carbohydrate acid derivative and a monosaccharide derivative. It derives from a cytosine and a beta-D-glucuronic acid. It is a conjugate acid of a cytosylglucuronate.
The molecule <smiles>OC(=O)C(=O)\C=C/c1ccccc1C(O)=O</smiles> is the (Z)-isomer of 4-(2-carboxyphenyl)-2-oxobut-3-enoic acid. It is a conjugate acid of (3Z)-4-(2-carboxyphenyl)-2-oxobut-3-enoate(2-). It is also related to or classified as 4-(2-carboxyphenyl)-2-oxobut-3-enoic acid .
The molecule <smiles>O=C(O[C@H]1[C@]2(O[C@@](C1)(O[C@@H]([C@@]2(O)C(=O)O)C(=O)O)CCC(=C)[C@@H](OC(=O)C)[C@@H](CC3=CC=CC=C3)C)C(=O)O)/C=C/[C@H](C[C@H](CC)C)C</smiles> is Squalestatin S1. Its functional parent is hexacarboxylic acid. It is also related to or classified as organooxygen compound.
The molecule <smiles>C\C(CO)=C\CC\C(C)=C\CC\C(C)=C\CSC[C@H](N)C(O)=O</smiles> is an L-cysteine thioether that is S-(2E,6E)-farnesyl-L-cysteine bearing a hydroxy substituent on the pro-Z-methyl group at the 12-position. Its functional parent is S-farnesyl-L-cysteine. It is also related to or classified as L-cysteine thioether.
The molecule <smiles>CC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCC(=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 polyunsaturated fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (8Z,11Z,14Z,17Z)-icosatetraenoyl-CoA. It is also related to or classified as 3-substituted propionyl-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 fatty acyl-CoA(4-) . It is also related to or classified as (11Z)-Delta(11)-fatty acyl-CoA(4-) .
The molecule <smiles>CC(=O)CCOC(=O)C</smiles> is an acetate ester that is butyl acetate substituted by an oxo group at position 3. It has a role as a metabolite. It derives from a butyl acetate.
The molecule <smiles>C[C@@H](O)C(=O)C[C@@H]1OCc2c(O)cccc12</smiles> is (R)-3-Hydroxy-1-[(S)-4-hydroxy-1,3-dihydroisobenzofuran-1-yl]butan-2-one. It has the role of metabolite. It is also related to or classified as phenols .
The molecule <smiles>C1O[C@]21[C@]3([C@]45[C@@]([C@H]([C@H](C)[C@@]([C@H]4O)(O)OC5)S(O)(=O)=O)(O[C@@]2([C@H](O)C3)[H])[H])C</smiles> is DON-sulfonate 2. Its functional parent is deoxynivalenol. It is also related to or classified as trichothecene .
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O</smiles> is a C30, very long straight-chain, saturated fatty acid. It is a straight-chain saturated fatty acid and an ultra-long-chain fatty acid. It is a conjugate acid of a triacontanoate.
The molecule <smiles>CCCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@H]([C@@H](CN(C2=O)C)OC)C)C(=O)CN3CCOCC3)C</smiles> is N-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-5-[2-(4-morpholinyl)-1-oxoethyl]-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C\C=C1\CN2[C@H]3Cc4c([nH]c5ccccc45)[C@@H]2C[C@@H]1[C@@H]3C=O</smiles> is an indole alkaloid that is vellosimine in which the carbon bearing the aldehyde function has been epimerised. It has the role of plant metabolite. It is also related to or classified as aldehyde . It is also related to or classified as organic heteropentacyclic compound, indole alkaloid.
The molecule <smiles>O=C/1N[C@H](C(=O)N\C1=C/C=2C3=C(C(=CC=C3)C[C@H](O)C(OC)(C)C)NC2C(C=C)(C)C)C</smiles> is Rubrumazine A. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCC(=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 an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (8Z,11Z,14Z,17Z)-icosatetraenoic acid. It is a member of the n-3 PUFA and is the product of alpha-linolenic acid metabolism. It is a conjugate acid of (8Z,11Z,14Z,17Z)-icosatetraenoyl-CoA(4-). It is also related to or classified as long-chain fatty acyl-CoA . It is also related to or classified as unsaturated fatty acyl-CoA.
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)C4=CC=CS4)O</smiles> is an acyl-CoA(4-) that is the tetraanion of thiophene-2-carbonyl-CoA, arising from deprotonation of phosphate and diphosphate functions. It is a conjugate base of a thiophene-2-carbonyl-CoA.
The molecule <smiles>C[C@@H](O)C(=O)C[C@H]1OCc2c(O)cccc12</smiles> is (R)-3-Hydroxy-1-[(R)-4-hydroxy-1,3-dihydroisobenzofuran-1-yl]butan-2-one. It has the role of metabolite. It is also related to or classified as phenols .
The molecule <smiles>C[C@@H](C(=O)N[C@H](CCC(=O)N[C@@H](CCCCN)C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)O)C(=O)O)NC(=O)[C@@H](C)O[C@H]1[C@@H]([C@H](OC([C@@H]1NC(=O)C)OP(=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</smiles> is uDP-glycopeptide having N-acetylmuramoyl as the glyco portion and L-alanyl-D-glutamyl-L-lysyl-D-alanyl-D-alanine as the peptide portion (attached via an amide bond between the amino terminus and the muramoyl carboxy group). It is a conjugate acid of an UDP-N-acetylmuramoyl-L-alanyl-gamma-D-glutamyl-L-lysyl-D-alanyl-D-alanine(3-).
The molecule <smiles>[H]C(=CC([H])=C(O)C([O-])=O)C(=O)C1=CC=CC=C1N</smiles> is A 6-oxo monocarboxylic acid anion which is obtained by removal of a proton from the carboxylic acid group of 6-(2-aminophenyl)-2-hydroxy-6-oxohexa-2,4-dienoic acid. It is also related to or classified as 6-oxo monocarboxylic acid anion, hydroxy monocarboxylic acid anion.
The molecule <smiles>CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCC(=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 polyunsaturated fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (7Z,10Z,13Z,16Z,19Z)-docosapentaenoyl-CoA. It is also related to or classified as (7Z,10Z,13Z,16Z,19Z)-docosapentaenoyl derivative . It is also related to or classified as 3-substituted propionyl-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 fatty acyl-CoA(4-) .
The molecule <smiles>C1=CC=C2C(=C1)C(=O)OC23C4=CC(=C(C(=C4OC5=C(C(=C(C=C35)[N+](=O)[O-])[O-])Br)Br)[O-])[N+](=O)[O-].[Na+].[Na+]</smiles> is an organic sodium salt which is the disodium salt of eosin b diphenol. It has a role as a fluorescent dye and a histological dye. It contains an eosin b(2-).
The molecule <smiles>CC1(O)C(=O)C=Cc2c(CO)c(O)ccc12</smiles> is Cyclosordariolone, (rac)-. It has the role of metabolite. It is also related to or classified as naphthols.
The molecule <smiles>[H][C@@]12N3CC[C@]11C(Nc4cc(O)ccc14)=C(C[C@]2(CC)C=CC3)C(=O)OC</smiles> is 16-hydroxytabersonine. Its functional parent is tabersonine. It is also related to or classified as methyl ester . It is also related to or classified as organic heteropentacyclic compound, monoterpenoid indole alkaloid.
The molecule <smiles>CN1CCCC(CC1)N2C(=O)C3=CC=CC=C3C(=N2)CC4=CC=C(C=C4)Cl.Cl</smiles> is the hydrochloride salt of azelastine. It has a role as a platelet aggregation inhibitor, a bronchodilator agent, an anti-asthmatic drug, an anti-allergic agent, a H1-receptor antagonist and an EC 1.13.11.34 (arachidonate 5-lipoxygenase) inhibitor. It contains an azelastine.
The molecule <smiles>CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCC(=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 an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (7Z,10Z,13Z,16Z,19Z)-docosapentaenoic acid. It is a member of n-3 PUFA and a product of alpha-linolenic acid metabolism. Its functional parent is (7Z,10Z,13Z,16Z,19Z)-docosapentaenoic acid. It is a conjugate acid of (7Z,10Z,13Z,16Z,19Z)-docosapentaenoyl-CoA(4-). It is also related to or classified as long-chain fatty acyl-CoA . It is also related to or classified as unsaturated fatty acyl-CoA.
The molecule <smiles>CCCC[C@](C)(C/C=C/[C@H]1[C@@H](CC(=O)[C@@H]1CCCCCCC(=O)OC)O)O</smiles> is a methyl (13E)-11,16-dihydroxy-16-methyl-9-oxoprost-13-en-1-oate that has 8R,11R,12R,16R-configuration. It is a pharmacologically inactive diastereoisomeric component of misoprostol. It is an enantiomer of an (11S,16S)-misoprostol.
The molecule <smiles>Oc1cccc2C=CC(=O)OCc12</smiles> is (Z)-9-hydroxybenzo[c]oxepin-3(1H)-one. It has the role of metabolite. It is also related to or classified as oxacycle.
The molecule <smiles>O([C@H]1O[C@@H]([C@H](O)[C@H](O)[C@H]1O[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO)CO)[C@H]3[C@H](O)[C@H](OC(O)[C@@H]3O)CO</smiles> is A trisaccharide consisting of alpha-D-glucopyranose, alpha-D-galactopyranose and D-glucopyranose residues joined in sequence by (1->2) and (1->3) glycosidic bonds. It is also related to or classified as trisaccharide.
The molecule <smiles>C1=CC=C(C=C1)CC(=O)N</smiles> is a monocarboxylic acid amide that is acetamide substituted by a phenyl group at position 2. It has a role as a mouse metabolite. It derives from a phenylacetic acid.
The molecule <smiles>O([C@@H]1[C@@H](O)[C@@H](O[C@@H]([C@@H]1O)CO)O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@@H]2CO)O)[C@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3NC(=O)C)CO</smiles> is an amino trisaccharide consisting of 2-acetamido-2-deoxy-alpha-D-galactopyranose, beta-D-galactopyranose and alpha-D-glucopyranose residues joined in sequence by (1->3) and (1->4) glycosidic bonds. Its functional parent is alpha-lactose. Its functional parent is alpha-D-GalpNAc-(1->3)-beta-D-Galp. It is also related to or classified as acetamides, amino trisaccharide.
The molecule <smiles>[H]C(CCO)=CCC(=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 hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 6-hydroxyhex-3-enoic acid. Its functional parent is coenzyme A. Its functional parent is 6-hydroxyhex-3-enoic acid. It is also related to or classified as homoallylic alcohol . It is also related to or classified as monounsaturated fatty acyl-CoA, hydroxy fatty acyl-CoA.
The molecule <smiles>CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC(=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 an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (6Z,9Z,12Z,15Z,18Z,21Z)-tetracosahexaenoyl-CoA; major species at pH 7.3. It is also related to or classified as very long-chain fatty acyl-CoA(4-) . It is also related to or classified as polyunsaturated fatty acyl-CoA(4-) . It is also related to or classified as very long-chain acyl-CoA(4-) .
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O[C@@]5(C[C@@H]([C@H]([C@@H](O5)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)NC(=O)C)O[C@@]6(C[C@@H]([C@H]([C@@H](O6)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O</smiles> is a sialopentaosylceramide consisting of a alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glucosyl unit attached to a Cer(d18:1/23:0). It has a role as a mouse metabolite. It derives from a tricosanoic acid.
The molecule <smiles>[H][C@]12C[C@@]3([H])C(C)(C)OC4=C(C(C)C)C(=O)[C@@]5(CC[C@]6([H])C(C)(C)CCC[C@@]66C[C@@]15[C@@]34O6)C(=O)C=C2C</smiles> is Perovskone B. It has the role of metabolite. It is also related to or classified as sesterterpenoid.
The molecule <smiles>COc1cc(cc(OC)c1OC)C(=O)NCc1ccc(OCCN(C)C)cc1</smiles> is the amide obtained by formal condensation of 3,4,5-trihydroxybenzoic acid with 4-[2-(N,N-dimethylamino)ethoxy]benzylamine. It is used to prevent nausea and vomitting in humans. It has the role of antiemetic. It is also related to or classified as benzamides, tertiary amino compound.
The molecule <smiles>C[C@@]1(CC[C@@H]2[C@@H](C1)CC[C@H]3[C@H]2CC[C@@H](C3=C)O)C4CO4</smiles> is a tricyclic diterpenoid that is 15,16-epoxydolabrene in which the pro-S hydrogen at position 3 has been replaced by a hydroxy group. It is a secondary allylic alcohol, an epoxide and a tricyclic diterpenoid. It derives from a 15,16-epoxydolabrene.
The molecule <smiles>CC(Cc1ccc(O)cc1)NCC(O)c1cc(O)cc(O)c1</smiles> is A member of the class  resorcinols that is 5-(1-hydroxyethyl)benzene-1,3-diol in which one of the methyl hydrogens is replaced by a 1-(4-hydroxyphenyl)propan-2-amino group. A beta2-adrenergic agonist, it is used (as the hydrobromide salt) as a bronchodilator in the management of reversible airway obstruction. It has the role of beta-adrenergic agonist. It has the role of bronchodilator agent. It has the role of sympathomimetic agent. It has the role of tocolytic agent.  It is also related to or classified as secondary alcohol . It is also related to or classified as resorcinols, secondary amino compound.
The molecule <smiles>O.Cc1ccc(cc1)S(O)(=O)=O.N[C@H]1CCN(C1)c1nc2n(cc(C(O)=O)c(=O)c2cc1F)-c1ccc(F)cc1F</smiles> is A hydrate that is the monohydrate form of (S)-tosufloxacin tosylate. It is also related to or classified as hydrate.
The molecule <smiles>CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC(O)=O</smiles> is A very long-chain polyunsaturated fatty acid that is tetracosanoic acid having six double bonds located at positions 6, 9, 12, 15, 18 and 21 (the (6Z,9Z,12Z,15Z,18Z,21Z-isomer). It is a conjugate acid of (6Z,9Z,12Z,15Z,18Z,21Z)-tetracosahexaenoate. It is also related to or classified as omega-3 fatty acid, tetracosahexaenoic acid.
The molecule <smiles>C1=CC(=C(C(=C1)Cl)CO[C@@H](CN2C=CN=C2)C3=C(C=C(C=C3)Cl)Cl)Cl</smiles> is a 1-{2-[(2,6-dichlorobenzyl)oxy]-2-(2,4-dichlorophenyl)ethyl}imidazole that is the (R)-enantiomer of isoconazole. It is a conjugate base of a (R)-isoconazole(1+). It is an enantiomer of a (S)-isoconazole.
The molecule <smiles>CC1=C(C(=O)N(N1C)C2=CC=CC=C2)NC(=O)CCCCC(=O)O</smiles> is a dicarboxylic acid monoamide that is the N-antipyrinyl derivative of adipamic acid. It is a monocarboxylic acid, a dicarboxylic acid monoamide and a pyrazolone. It derives from an antipyrine and an adipamic acid.
The molecule <smiles>[H][C@@]12CC[C@@]34CC(C=C)=C[C@]5([H])[C@@]6([H])[C@](C)(O)CO[C@]7(O[C@@]1(CCCC2(C)C)C[C@@]357)C(=O)[C@@]6(C(C)C)C4=O</smiles> is Salvadione C. It has the role of metabolite. It is also related to or classified as oxacycle.
The molecule <smiles>CC[C@@]1(O)C[C@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)c2c(O)c3C(=O)c4c(OC)cccc4C(=O)c3c(O)c2C1</smiles> is an aminoglycoside antibiotic that is (1S,3S)-3-ethyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracene having a 3-amino-2,3,6-trideoxy-alpha-L-lyxo-hexopyranosyl residue attached at position 1 via a glycosidic linkage.    It is also related to or classified as anthracycline . It is also related to or classified as aminoglycoside antibiotic, p-quinones, deoxy hexoside, monosaccharide derivative.
The molecule <smiles>C1=CC=C(C=C1)N=NC2=CC=C(C=C2)N=NC3=C(C=CC4=CC(=CC(=C43)S(=O)(=O)[O-])S(=O)(=O)[O-])O</smiles> is an organosulfonate oxoanion obtained by deprotonation of the sulfo groups of 7-hydroxy-8-{[4-(phenyldiazenyl)phenyl]diazenyl}naphthalene-1,3-disulfonic acid. It is a conjugate base of a 7-hydroxy-8-{[4-(phenyldiazenyl)phenyl]diazenyl}naphthalene-1,3-disulfonic acid.
The molecule <smiles>[H]C(CC)=CCC(O)=O</smiles> is A hexenoic acid with the double bond at position 3. It has the role of plant metabolite. It is also related to or classified as hexenoic acid.
The molecule <smiles>O=C1C2=C3OC(=CC(C3=C(C(C(=O)OC)C4OC(C(O)C(C4O)OC)C)C=C2C(=O)C=5C1=C(O)C(=CC5)C6OC(C(OC7OC(C(O)C(C7)OC)C)C(C6)(N(C)C)C)C)=O)C8(OC8C)C</smiles> is Altromycin F. It is also related to or classified as glycoside . It is also related to or classified as benzochromenone.
The molecule <smiles>CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC(=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 an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (6Z,9Z,12Z,15Z,18Z,21Z)-tetracosahexaenoic acid. It is a member of n-3 PUFA and a product of alpha-linolenoic acid metabolism. It has the role of mouse metabolite. Its functional parent is (6Z,9Z,12Z,15Z,18Z,21Z)-tetracosahexaenoic acid. It is a conjugate acid of (6Z,9Z,12Z,15Z,18Z,21Z)-tetracosahexaenoyl-CoA(4-). It is also related to or classified as unsaturated fatty acyl-CoA, very long-chain fatty acyl-CoA.
The molecule <smiles>CC(=O)N[C@H]1[C@H]([C@@H]([C@H](OC1O)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O</smiles> is an amino disaccharide consisting of beta-D-galactopyranose and 2-acetamido-2-deoxy-D-mannopyranose joined in sequence by a (1->4) glycosidic bond. It is an amino disaccharide, a member of acetamides and a glycosylmannose derivative. It derives from a N-acetyl-D-mannosamine and a beta-D-galactose.
The molecule <smiles>CC1=CSC(=C1N(C(C)COC)C(=O)CCl)C</smiles> is an organochlorine compound that is 2-chloroacetamide substituted by a 2,4-dimethylthiophen-3-yl and a 1-methoxypropan-2-yl group at the nitrogen atom. It is a member of thiophenes, an aromatic amide, an ether and an organochlorine compound.
The molecule <smiles>COc1cc2O[C@@H](CC(=O)c2c(O)c1Cc1ccccc1O)c1ccccc1</smiles> is 7-Methoxyisochamanetin. It has the role of metabolite. It is also related to or classified as diarylheptanoid.
The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@]2([C@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)CO)O)O)O)O</smiles> is a disaccharide phosphate. It has a role as an Escherichia coli metabolite. It derives from a sucrose. It is a conjugate acid of a sucrose 6(F)-phosphate(2-).
The molecule <smiles>OC([C@@H]([C@H]([C@H](C=O)O)O)OC)(C)C</smiles> is A deoxyhexose derivative that is 5-methylhexanal which has been substituted at position 4 by a methoxy group and at positions 2, 3, and 5 by hydroxy groups (the 2R,3S,4R stereoisomer). Its functional parent is aldehydo-L-lyxose. It is also related to or classified as deoxyhexose derivative.
The molecule <smiles>C[C@H]1CN[C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=CC=C3OC)C(=O)N(C[C@H]1OC)C)C</smiles> is 1-(2-methoxyphenyl)-3-[(4R,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.