mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>[H]C(N)=N</smiles> is the smallest member of the class of carboxamidines being formic acid with the O and OH groups from the carboxy function replaced by NH and NH2 groups respectively. The parent of the class of formamidines. It has the role of EC 1.14.13.39 (nitric oxide synthase) inhibitor. Its functional parent is formic acid. It is also related to or classified as formamidines .  It is also related to or classified as carboxamidine . It is also related to or classified as one-carbon compound.
The molecule <smiles>C=1(C=CC=C(C1NC2=NCCCS2)C)C</smiles> is A methyl benzene that is 1,3-dimethylbenzene which is substituted by a 5,6-dihydro-4H-1,3-thiazin-2-ylnitrilo group at position 2. It is an alpha2 adrenergic receptor agonist and frequently used in veterinary medicine as an emetic and sedative with analgesic and muscle relaxant properties. It has the role of emetic. It has the role of analgesic. It has the role of alpha-adrenergic agonist. It has the role of sedative. It has the role of muscle relaxant. It is also related to or classified as methylbenzene, 1,3-thiazine, secondary amino compound.
The molecule <smiles>[N+](=O)([O-])[O-].[N+](=O)([O-])[O-].[Mg+2]</smiles> is the inorganic nitrate salt of magnesium. It has a role as a fertilizer. It is an inorganic nitrate salt and a magnesium salt.
The molecule <smiles>[C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)SC(=NOS([O-])(=O)=O)C[C@H](C=C)O</smiles> is A xi-progoitrin(1-) that is the conjugate base of progoitrin. It is also related to or classified as xi-progoitrin(1-) .
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)C3=CC=CC=C3F)C</smiles> is N-[(4R,7S,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]butanamide. 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]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OCCC3=CC=CC=C3)O)O)O)O)O)O</smiles> is a 6-O-(beta-D-xylopyranosyl)-beta-D-glucopyranoside in which the anomeric substituent is specified as 2-phenylethyl. It has a role as a Camellia sinensis metabolite. It derives from a 2-phenylethanol.
The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3CC3)C(=O)N(C[C@@H]1OC)C)C)C(=O)C4CCCCC4</smiles> is N-[(5R,6S,9R)-8-[cyclohexyl(oxo)methyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-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>C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(C)=O)C(O)=O</smiles> is UDP-N-acetylmuramic acid. It is a conjugate acid of UDP-N-acetylmuramate(3-). It is also related to or classified as UDP-amino sugar.
The molecule <smiles>C1CCC(=CC1)C2=CC=C3[C@H]4[C@H]([C@@H]([C@H](N4)CN3C2=O)CO)C(=O)NCC5=CC=C(C=C5)F</smiles> is LSM-12217. Its functional parent is beta-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C1=C(OC(=C1)C(=O)O)CO</smiles> is a member of the class of furoic acids that is 2-furoic acid substituted at position 5 by a hydroxymethyl group. It has a role as a human urinary metabolite, a nematicide, a bacterial xenobiotic metabolite and a fungal metabolite. It is a furoic acid and an aromatic primary alcohol.
The molecule <smiles>C12=C(N=CC=C1C([O-])=O)C=CC=C2</smiles> is A monocarboxylic acid anion resulting from the deprotonation of the carboxy group of quinoline-4-carboxylic acid. It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>ClC1=CC=C(OC=2C=C(COC[C@H](C3=CC=C(OCC)C=C3)C(F)(F)F)C=CC2)C=C1</smiles> is A 1-(4-chlorophenoxy)-3-{[2-(4-ethoxyphenyl)-3,3,3-trifluoropropoxy]methyl}benzene that has (S)-configuration. It is also related to or classified as 1-(4-chlorophenoxy)-3-{[2-(4-ethoxyphenyl)-3,3,3-trifluoropropoxy]methyl}benzene .
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-12214. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C(CCCCCCCCCCC(=O)[O-])CCCCCCCCCC=O</smiles> is an oxo fatty acid anion that is the conjugate base of 22-ketodocosanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a long-chain fatty acid anion, an omega-oxo fatty acid anion and an aldehydic acid anion. It is a conjugate base of a 22-oxodocosanoic acid.
The molecule <smiles>CCCN</smiles> is A member of the class of  alkylamines that is propane substituted by an amino group at C-1. It is also related to or classified as alkylamines.
The molecule <smiles>C=1(C=CC=C(C1NC2=NCCCS2)C)C.Cl</smiles> is the hydrochloride salt of xylazine. It is used as a sedative, analgesic, and muscle relaxant in veterinary medicine. It has the role of emetic. It has the role of analgesic. It has the role of alpha-adrenergic agonist. It has the role of sedative. It has the role of muscle relaxant. It is also related to or classified as hydrochloride.
The molecule <smiles>COC1=C(C=C2C(=C1)C(=NC=N2)[NH2+]C3=CC(=CC=C3)Br)OC</smiles> is an organic cation obtained by protonation of the secondary amino function of PD-153035. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a PD-153035.
The molecule <smiles>CC(N)=N</smiles> is acetamidine. Its functional parent is acetic acid. It is also related to or classified as carboxamidine .
The molecule <smiles>CCS(=O)(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@H]([C@@H](CN(C2=O)C)OC)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]ethanesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CSCCC[NH3+]</smiles> is conjugate acid of 3-methylthiopropylamine; major species at pH 7.3. It is a conjugate acid of 3-methylthiopropylamine. It is also related to or classified as ammonium ion derivative.
The molecule <smiles>CCCCCCCCCCC[C@H](CC(=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)O</smiles> is a 3-hydroxy fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (R)-3-hydroxytetradecanoyl-CoA. It is a (R)-3-hydroxyacyl-CoA(4-), a 3-hydroxy fatty acyl-CoA(4-) and an 11,12-saturated fatty acyl-CoA(4-). It is a conjugate base of a (R)-3-hydroxytetradecanoyl-CoA.
The molecule <smiles>CN(C)c1ccc2cc3ccc(cc3[n+](CCCC(O)=O)c2c1)N(C)C</smiles> is the cationic form of 10-(3-carboxypropyl)-3,6-bis(dimethylamino)acridine. It has the role of fluorochrome. It is also related to or classified as monocarboxylic acid, aminoacridines, acridinium ion.
The molecule <smiles>N1C=CC=Cc2ccccc12</smiles> is 1-benzazepine.  It is also related to or classified as benzazepine . It is also related to or classified as mancude organic heterobicyclic parent, polycyclic heteroarene.
The molecule <smiles>C1=C(N=CN1C2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)CC(=O)O</smiles> is a N-glycosyl compound, a ribose monophosphate, a member of imidazoles and a monocarboxylic acid. It is a conjugate acid of a [1-(5-phosphonatoribosyl)imidazol-4-yl]acetate(3-).
The molecule <smiles>CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1CC(=O)CCCCC(O)=O</smiles> is A prostaglandin E that is prostaglandin E1 bearing a keto substituent at the 6-position. It has the role of metabolite. It has the role of platelet aggregation inhibitor. Its functional parent is prostaglandin E1. It is a conjugate acid of 6-oxoprostaglandin E1(1-). It is also related to or classified as prostaglandins E .
The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=CC(=C3)F)C(=O)N(C[C@H]1OC)C)C)CC4=C(C=CC(=C4)F)F</smiles> is N-[(4R,7R,8S)-5-[(2,5-difluorophenyl)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-fluorobenzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(=CC1C(C1(C)C)C(=O)OCN2C(=O)C3=C(C2=O)CCCC3)C</smiles> is a phthalimide insecticide, a member of maleimides and a cyclopropanecarboxylate ester. It has a role as a pyrethroid ester insecticide. It derives from a chrysanthemic acid.
The molecule <smiles>ClC1=CC=C2CCC3=CC=CC=C3N(CCCN3CCC4(CC3)N3CCCCC3NC4=O)C2=C1</smiles> is A dibenzoazepine that is 10,11-dihydro-5H-dibenzo[b,f]azepine which is substituted by chlorine at position 3 and in which the hydrogen attached to the nitrogen is replaced by a 3-(2-oxohexahydro-2H-spiro[imidazo[1,2-a]pyridine-3,4'-piperidin]-1'-yl)propyl group.  It is also related to or classified as organochlorine compound . It is also related to or classified as dibenzoazepine . It is also related to or classified as azaspiro compound, tertiary amino compound.
The molecule <smiles>[C@@H]1(C(C[C@H]([C@@H]1/C=C/[C@H](CCCCC)O)O)=O)CC(CCCCC(=O)[O-])=O</smiles> is A prostaglandin carboxylic acid anion that is the conjugate base of 6-oxoprostaglandin E1, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as prostaglandin carboxylic acid anion.
The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC(=CC=C3)OC)C(=O)N(C[C@H]1OC)C)C)CC4CC4</smiles> is 1-[(4S,7S,8S)-5-(cyclopropylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-(3-methoxyphenyl)urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[C@@H]1([C@@H]([C@H](O[C@@H]([C@@H]1O)OP(=O)([O-])[O-])C(=O)[O-])O)O</smiles> is an organophosphate oxoanion resulting from the deprotonation of the carboxy and phosphate groups of 1-phospho-alpha-D-glucuronic acid; major species at pH 7.3. It is an organophosphate oxoanion, a carbohydrate acid derivative anion and a monocarboxylic acid anion. It is a conjugate base of a 1-phospho-alpha-D-glucuronic acid.
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](CO)O[C@@H](O[C@@H]4[C@@H](CO)O[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]5CO)[C@@H](O)[C@H]4O[C@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C(O)=O)[C@@H]3O)O[C@@H]2CO)[C@@H](O)[C@@H](O)[C@@H]1O</smiles> is A branched hexasaccharide consisting of beta-D-mannosyl, alpha-D-glucosyl, beta-D-glucosyl, beta-D-mannosyl and beta-D-glucosyl residues linked sequentially (1->4), (1->3), (1->4) and (1->4), to the mannosyl residue proximal to the reducing end of which has also linked (1->3) to it an alpha-D-glucuronosyl residue. It has the role of antigen. It is also related to or classified as hexasaccharide.
The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@@H]1[C@@H](O)[C@H](O)O[C@H](CO)[C@@H]1O</smiles> is an amino disaccharide comprising N-acetyl-beta-D-glucosamine linked (1->3) to a beta-D-galactose residue. It has the role of epitope. It is also related to or classified as amino disaccharide, glucosamine oligosaccharide.
The molecule <smiles>O(C(=O)CCCCCCCCCCCCCC)[C@H](COC(=O)CCCCCCCCCCCCC)COP(OCC[N+](C)(C)C)(=O)[O-]</smiles> is A phosphatidylcholine 29:0 in which the fatty acyl groups at positions 1 and 2 are specified as tetradecanoyl and pentadecanoyl respectively. It has the role of Papio hamadryas metabolite. It is also related to or classified as phosphatidylcholine 29:0 .
The molecule <smiles>O=C1OC[C@@]23O[C@@H]2[C@H]4OC([C@@]5(C4[C@@](C3=C1)(CC[C@H]5O)C)C)=O</smiles> is (1S,2R,4R,10S,13R,14R)-13-hydroxy-10,14-dimethyl-3,6,16-trioxapentacyclo[8.6.1.02,4.04,9.014,17]heptadec-8-ene-7,15-dione. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C</smiles> is an O-acyl-L-carnitine in which the acyl group is specified as stearoyl (octadecanoyl). It has a role as a human metabolite. It derives from an octadecanoic acid.
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)C(=O)C3CC3</smiles> is N-[(4R,7R,8R)-5-[cyclopropyl(oxo)methyl]-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>O=C(CC1=C(C(OC)=C(O)C(=C1)O)C=O)C</smiles> is Reticulone. It is also related to or classified as phenols . It is also related to or classified as methoxybenzenes.
The molecule <smiles>O=C1OC(C2=CC(OC)=C(OC)C(=C2)OC)=CC3=C1C[C@]4(O)[C@]5(C(=O)C=C(OC)C([C@]5(O)CC[C@]4(O3)C)(C)C)C</smiles> is Terreulactone D. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>CCCCCCCCCC(=O)C</smiles> is a dialkyl ketone with methyl and nonyl as the two alkyl groups. It has a role as a rodenticide and a plant metabolite. It is a dialkyl ketone and a methyl ketone.
The molecule <smiles>NCCCCCO[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[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]5O[C@H](CO)[C@@H](O)[C@H](O[C@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O)C(O)=O)[C@@H]5O)[C@H](O)[C@H]4O)[C@H]3O)[C@H](O[C@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)[C@@H]2O)[C@H](O)[C@H]1O</smiles> is an alpha-D-glucoside that is the 5-aminopentyl glycoside of a branched heptasaccharide consisting of alpha-D-glucuronosyl, beta-D-mannosyl, alpha-D-glucosyl, beta-D-glucosyl, beta-D-mannosyl and beta-D-glucosyl residues linked sequentially (1->3), (1->4), (1->3), (1->4) and (1->4), to the mannosyl residue proximal to the reducing end of which has also linked (1->3) to it an alpha-D-glucuronosyl residue. The 5-aminopentyl group at the reducing end is a spacer to enable further conjugation to a carrier protein for immunological studies. Its functional parent is alpha-D-GlcpA-(1->3)-beta-D-Manp-(1->4)-alpha-D-Glcp-(1->3)-beta-D-Glcp-(1->4)-[alpha-D-GlcpA-(1->3)]-beta-D-Manp-(1->4)-alpha-D-Glcp. It is also related to or classified as alpha-D-glucoside . It is also related to or classified as heptasaccharide derivative.
The molecule <smiles>CCCN1C[C@@H]([C@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)C3=CC(=CC=C3)OC)OC[C@H]1C)C)OC)C</smiles> is 3-methoxy-N-[(5R,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-propyl-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>CC#CC#CC#C[C@H]1[C@@H](O1)CO</smiles> is an epoxide substituted at position 2 by a hydroxymethyl group and at position 3 by a hepta-1,3,5-triyn-1-yl group (the 2S,3S)-diastereomer. It is isolated from Trametes pubescens and exhibits antifungal properties. It has a role as a metabolite and an antifungal agent. It is an epoxide and a primary alcohol.
The molecule <smiles>[O-]Cl(=O)(=O)=O.CN(C)c1ccc2cc3ccc(cc3[n+](CCCC(=O)NCCCCCNC(=O)CCCCC3SCC4NC(=O)NC34)c2c1)N(C)C</smiles> is ATTO 495-7. Its functional parent is ATTO 495-2. It is also related to or classified as thiabicycloalkane.
The molecule <smiles>[O-]Cl(=O)(=O)=O.CN(C)c1ccc2cc3ccc(cc3[n+](CCCC(=O)NCCN3C(=O)C=CC3=O)c2c1)N(C)C</smiles> is ATTO 495-4. Its functional parent is ATTO 495-2. It is also related to or classified as dicarboximide .
The molecule <smiles>NCCCCCO[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[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]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H](O[C@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O)C(O)=O)[C@@H]5O)[C@H](O)[C@H]4O)[C@H]3O)[C@H](O[C@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)[C@@H]2O)[C@H](O)[C@H]1O</smiles> is an alpha-D-glucoside that is the 5-aminopentyl glycoside of a branched octasaccharide consisting of beta-D-glucosyl, beta-D-mannosyl, alpha-D-glucosyl, beta-D-glucosyl, beta-D-mannosyl and beta-D-glucosyl residues linked sequentially (1->4), (1->4), (1->3), (1->4) and (1->4), with both mannosyl residues also having linked (1->3) to them alpha-D-glucuronosyl residues. The 5-aminopentyl group at the reducing end is a spacer to enable further conjugation to a carrier protein for immunological studies. Its functional parent is beta-D-Glcp-(1->4)-[alpha-D-GlcpA-(1->3)]-beta-D-Manp-(1->4)-alpha-D-Glcp-(1->3)-beta-D-Glcp-(1->4)-[alpha-D-GlcpA-(1->3)]-beta-D-Manp-(1->4)-alpha-D-Glcp. It is also related to or classified as alpha-D-glucoside . It is also related to or classified as octasaccharide derivative.
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](CO)O[C@@H](O[C@@H]4[C@@H](CO)O[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]5CO)[C@@H](O)[C@H]4O[C@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C(O)=O)[C@@H]3O)O[C@@H]2CO)[C@@H](O)[C@@H](O[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)[C@@H]1O</smiles> is A branched heptasaccharide consisting of alpha-D-glucuronosyl, beta-D-mannosyl, alpha-D-glucosyl, beta-D-glucosyl, beta-D-mannosyl and beta-D-glucosyl residues linked sequentially (1->3), (1->4), (1->3), (1->4) and (1->4), to the mannosyl residue proximal to the reducing end of which has also linked (1->3) to it an alpha-D-glucuronosyl residue. It has the role of antigen. It is also related to or classified as heptasaccharide.
The molecule <smiles>C[C@]12CC[C@H]([C@@]([C@@H]1CC[C@@H]3[C@@]24CC[C@@]([C@H](C3)C4)(CO)O)(C)CO)O</smiles> is a tetracyclic diterpenoid that has an tetradecahydro-8,11a-methanocyclohepta[a]naphthalene skeleton with two hydroxymethyl substituents at positions 4 and 9, two methyl substituents at positions 4 and 11b and two hydroxy substituents at positions 3 and 9. An antibiotic with antiviral and antimitotical properties. Aphidicolin is a reversible inhibitor of eukaryotic nuclear DNA replication. It has a role as an antimicrobial agent, an antiviral drug, an antineoplastic agent, an EC 2.7.7.7 (DNA-directed DNA polymerase) inhibitor, a DNA synthesis inhibitor, an apoptosis inducer and a fungal metabolite.
The molecule <smiles>[Na+].[H][C@]12SCC(COC(C)=O)=C(N1C(=O)[C@H]2NC(=O)CSc1ccncc1)C([O-])=O</smiles> is the sodium salt of cephapirin. A first-generation cephalosporin antibiotic, it is effective against gram-negative and gram-positive organisms. Being more resistant to beta-lactamases than penicillins, it is effective agains most staphylococci, though not methicillin-resistant staphylococci. It has the role of antibacterial drug. It is also related to or classified as cephalosporin . It is also related to or classified as organic sodium salt.
The molecule <smiles>O=C1NC=2C(N(C3CC3)C=4N=CC=CC41)=NC=CC2CO</smiles> is A dipyridodiazepine that is nevirapine in which one of the hydrogens of the methyl group has been substituted by a hydroxy group. It is a metabolite of the anti-HIV drug, nevirapine. It has the role of drug metabolite. Its functional parent is nevirapine. It is also related to or classified as aromatic primary alcohol . It is also related to or classified as cyclopropanes, dipyridodiazepine.
The molecule <smiles>C1=CC=NC(=C1)C2=NC(=C(N=N2)C3=CC=C(C=C3)S(=O)(=O)O)C4=CC=C(C=C4)S(=O)(=O)O</smiles> is an arenesulfonic acid that is the 4,4'-disulfo derivative of 5,6-diphenyl-3-(pyridin-2-yl)-1,2,4-triazine. It has a role as an iron chelator. It is an arenesulfonic acid, a member of 1,2,4-triazines and a member of pyridines. It is a conjugate acid of a ferrozine(2-).
The molecule <smiles>O=C(NC1=C(O)C=CC(=C1)COC)C</smiles> is Venezueline G. It is also related to or classified as anilide . It is also related to or classified as acetamides.
The molecule <smiles>O=C1OC(=O)C2=C1[C@H]3[C@]4(OC([C@](C2)(CC(=O)O)C4=C[C@H]([C@@H]3C[C@@H](O)C(=O)CC/C=C/C)CCCCC/C=C/C)=O)O</smiles> is CP-225,917. Its functional parent is tetracarboxylic acid. It is also related to or classified as organooxygen compound.
The molecule <smiles>CC=CC1=CC=C(C=C1)[C@H]2[C@H]3CN(CC(=O)N3[C@@H]2CO)S(=O)(=O)C4=CC=CC=C4</smiles> is LSM-42005. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>O([C@@H]1C(C=2[C@]([C@]3([C@]([C@]4([C@@]([C@](CC4)([C@@H](CC[C@@H](O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)CO)C(O)(C)C)C)[H])(CC3)C)C)(CC2)[H])C)(CC1)[H])(C)C)[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O)CO</smiles> is 11-dehydroxy-mogroside IIE. It is also related to or classified as beta-D-glucoside . It is also related to or classified as 3-hydroxy steroid, steroid saponin.
The molecule <smiles>C[C@]12CC[C@@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4OS(=O)(=O)O)C)OS(=O)(=O)O</smiles> is an androstane sulfate that is 5alpha-androstan-3beta,17beta-diol in which both hydroxy hydrogens have been replaced by sulfo groups. It derives from a 5alpha-androstane-3beta,17beta-diol. It is a conjugate acid of a 5alpha-androstane-3beta,17beta-diol disulfate anion and a 5alpha-androstane-3beta,17beta-diol disulfate(2-).
The molecule <smiles>O=C1OC(CC=2C1=C(O)C3=C(O)C=C(O)C(=C3C2)C4=C(O)C=C(O)C=5C4=CC=6CC(C)CC(C6C5O)=O)C</smiles> is Aschernaphthopyrone A. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>O=C1O[C@H](CCCC(=O)[C@H](O)[C@H](CC=CC2=C1C(O)=CC(=C2OC)OC)O)C</smiles> is Hamigeromycin D. It is also related to or classified as macrolide . It is also related to or classified as resorcinols.
The molecule <smiles>C[C@H](C#CC1=CC=C(C=C1)[C@H]2[C@H]3CN(CCCCN3[C@H]2CO)C(=O)C4=CC5=C(C=C4)OCO5)O</smiles> is 1,3-benzodioxol-5-yl-[(8S,9S,10R)-9-[4-[(3R)-3-hydroxybut-1-ynyl]phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>O([C@@H]1[C@]2([C@]3([C@@]([C@](CC3)([C@@H](CC(O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)CO)C=C(C)C)C)[H])(CC[C@]2([C@]5(C(=C1)C([C@@H](O)CC5)(C)C)[H])CO)C)C)[H])[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O)CO</smiles> is Kuguaglycoside E. It is also related to or classified as beta-D-glucoside . It is also related to or classified as 3-hydroxy steroid, steroid saponin.
The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CC[C@H]4[C@@]3(C=CC(=O)C4)C</smiles> is a 3-oxo Delta(1)-steroid with 5beta-configuration formed from 17beta-hydroxyandrosta-1,4-dien-3-one by reduction across the C4-C5 double bond. It has a role as a human xenobiotic metabolite. It is a 17beta-hydroxy steroid and a 3-oxo-Delta(1) steroid. It derives from a 5beta-androstane.
The molecule <smiles>O=C/1N[C@@](OC)(C(=O)N\C1=C/C=2C3=C(C=CC(=C3)CC=C(C)C)NC2C(C=C)(C)C)C</smiles> is Variecolorin I. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>O[C@@H](CC(=O)C([O-])=O)[C@@H](O)C([O-])=O</smiles> is A dicarboxylic acid dianion obtained by removal of a proton from both of the carboxylic acid groups of 5-dehydro-4-deoxy-D-glucarate. Its functional parent is D-glucarate(2-). It is also related to or classified as dicarboxylic acid dianion .
The molecule <smiles>OS(=O)S([O-])=O</smiles> is dithionite(1-). It is a conjugate acid of dithionite(2-). It is also related to or classified as sulfur oxoanion.
The molecule <smiles>ClC1=C(/C=C/C)[C@@H](O)C[C@H]1O</smiles> is Cyclohelminthol III. It is also related to or classified as alcohol . It is also related to or classified as organochlorine compound .
The molecule <smiles>C1CC(C1)CNC[C@@H]2[C@H]([C@H](N2CC3CC3)CO)C4=CC=CC=C4</smiles> is [(2S,3R,4S)-4-[(cyclobutylmethylamino)methyl]-1-(cyclopropylmethyl)-3-phenyl-2-azetidinyl]methanol. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>O[C@H]1[C@@]2([C@]([C@]3([C@@]([C@](CC3)([C@@H](CC[C@@H](O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)CO)C(O)(C)C)C)[H])(C1)C)C)(CC=C5[C@]2(CC[C@H](O[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O)CO)C5(C)C)[H])[H])C</smiles> is Mogroside II-E.  It is also related to or classified as beta-D-glucoside . It is also related to or classified as mogroside, 3-hydroxy steroid, steroid saponin.