mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>OC(C([O-])=O)c1ccccc1</smiles> is mandelate. Its functional parent is acetate. It is also related to or classified as hydroxy monocarboxylic acid anion.
The molecule <smiles>CC1=CC[C@H](/C(=C/C=C(\\CCC2=C[C@@H](C1)OC2=O)/C(=C)C)/C)OC</smiles> is a cembrane diterpenoid that is cembra-1E,3E,7E,11Z,15-pentaen-20,10-olide substituted by a methoxy group at position 5. It has been isolated from the leaves of Croton gratissimus. It has a role as a metabolite. It is a cembrane diterpenoid, a diterpene lactone, a macrocycle and an ether.
The molecule <smiles>CC(C)CCCC/C=C\\CCOS(=O)(=O)O</smiles> is a sulfuric ester obtained by the formal condensation of (3Z)-9-methyldec-3-en-1-ol with sulfuric acid. It has a role as a Daphnia pulex metabolite and a kairomone. It is an organic sulfate and a sulfuric ester. It is a conjugate acid of a (3Z)-9-methyldec-3-en-1-yl sulfate.
The molecule <smiles>O=C1O[C@H](OC)C2=C[C@H]3OC([C@@]4([C@H]3[C@@](C2=C1)(CCC4)C)C)=O</smiles> is LL-Z 1271alpha. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>Cc1c(CCC(O)=O)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(C)c5C=C)c(C)c4C=C)c(C)c3CCC(O)=O</smiles> is A cyclic tetrapyrrole that consists of porphyrin bearing four methyl substituents at positions 3, 8, 13 and 17, two vinyl substituents at positions 7 and 12 and two 2-carboxyethyl substituents at positions 2 and 18. The parent of the class of protoporphyrins. It has the role of metabolite. It has the role of photosensitizing agent. It has the role of mouse metabolite. It has the role of Escherichia coli metabolite. It is a conjugate acid of protoporphyrinate. It is a conjugate acid of protoporphyrin(2-). It is also related to or classified as protoporphyrins.
The molecule <smiles>C=1(C=C(C2=C(C1)[C@@]3(C=CC[C@@]3([C@@H](C4=CN=CC=C4)N2)[H])[H])F)F</smiles> is A 6,8-difluoro-4-(pyridin-3-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline that has 3aS,4S,9bR configuration. It is also related to or classified as 6,8-difluoro-4-(pyridin-3-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline .
The molecule <smiles>[O-]Cl(=O)(=O)=O.CCNc1cc2oc3cc(=[NH+]CC)c(C)cc3c(CCC(=O)NCCCCCNC(=O)CCCCC3SCC4NC(=O)NC34)c2cc1C</smiles> is ATTO 520-7. Its functional parent is ATTO 520-2. It is also related to or classified as thiabicycloalkane.
The molecule <smiles>C(C[NH+]1CCCC1)OC1=C2COC\C=C\COCC3=CC=CC(=C3)C3=CC=NC(NC(C=C1)=C2)=N3</smiles> is A tertiary ammonium ion that is the conjugate acid of pacritinib resulting from the protonation of the pyrrolidine nitrogen; Major species at pH 7.3. It is a conjugate acid of pacritinib. It is also related to or classified as tertiary ammonium ion .
The molecule <smiles>C(NC(CCNC(=O)[C@@H](C(COP([O-])(=O)[O-])(C)C)O)=O)CSC(=O)CCCCCCC/C=C\CCCCCCCC</smiles> is S-oleoyl-4'-phosphopantetheine(2-). Its functional parent is oleate. It is also related to or classified as S-acyl-4'-phosphopantetheine(2-) .
The molecule <smiles>CCCC(=O)c1c(O)cc(OC)c(C)c1O</smiles> is Aspidinol. Its functional parent is phloroglucinol. It is also related to or classified as carboxylic ester .
The molecule <smiles>CC(C)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</smiles> is a methylbutanoyl-CoA is the S-isovaleryl derivative of coenzyme A. It has a role as a mouse metabolite. It derives from an isovaleric acid and a butyryl-CoA. It is a conjugate acid of an isovaleryl-CoA(4-).
The molecule <smiles>[O-]Br</smiles> is a monovalent inorganic anion obtained by deprotonation of hypobromous acid. It is a bromine oxoanion and a monovalent inorganic anion. It is a conjugate base of a hypobromous acid.
The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)([O-])[O-])O)O)O</smiles> is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate groups of oscr#25-CoA; major species at pH 7.3. It is a conjugate base of an oscr#25-CoA.
The molecule <smiles>C[C@H]1CCCC(=O)CCCCCc2cc(O)cc(O)c2C(=O)O1</smiles> is Zearalanone. It is also related to or classified as macrolide . It is also related to or classified as resorcinols.
The molecule <smiles>C=1(C=C(C2=C(C1)[C@]3(C=CC[C@]3([C@H](C4=CN=CC=C4)N2)[H])[H])F)F</smiles> is A 6,8-difluoro-4-(pyridin-3-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline that has 3aR,4R,9bS configuration. It is also related to or classified as 6,8-difluoro-4-(pyridin-3-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline .
The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C)C(=O)C</smiles> is 1-[(4S,7S,8R)-5-acetyl-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-phenylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>ClC=1NC=2C3=C([C@@]4([C@](N(C[C@@H](C4)CC#N)C)(CC31)[H])[H])C=CC2</smiles> is lergotrile. It is also related to or classified as organonitrogen heterocyclic compound, organic heterotetracyclic compound.
The molecule <smiles>CCC(C(=O)[O-])NC(=O)CCC(C(=O)[O-])[NH3+]</smiles> is a peptide anion that is the conjugate base of gamma-Glu-Abu, obtained by removal of protons from the two carboxy groups as well as protonation of the amino group; major species at pH 7.3. It is a conjugate base of a gamma-Glu-Abu.
The molecule <smiles>COC1=C(C=CC(=C1)/C=C\\C(=O)O[C@@H]([C@@H](C(=O)O)O)C(=O)O)O</smiles> is a cinnamate ester obtained by formal condensation of the carboxy group of cis-ferulic acid with one of the hydroxy groups of D-tartaric acid. It has a role as a metabolite. It derives from a cis-ferulic acid and a D-tartaric acid. It is an enantiomer of a (2R,3R)-cis-fertaric acid.
The molecule <smiles>CNC(=O)Oc1ccc(C)c(C)c1</smiles> is xylylcarb. It has the role of agrochemical. It has the role of carbamate insecticide. It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor. Its functional parent is 3,4-xylenol. Its functional parent is methylcarbamic acid. It is also related to or classified as carbamate ester.
The molecule <smiles>C[N+]1(CCC(=C(C2=CC=CC=C2)C3=CC=CC=C3)CC1)C.COS(=O)(=O)[O-]</smiles> is the alkene resulting from the formal Wittig olefination of benzophenone and 1,1-dimethyl-4-bromopiperidinium methylsulfate. A quaternary ammonium anticholinergic, it binds muscarinic acetycholine receptors and thereby decreases secretory excretion of stomach acids, saliva and sweat, It is used topically in the treatment of hyperhidorsis (excessive sweating). It has a role as a muscarinic antagonist, a parasympatholytic and a bronchodilator agent. It is a quaternary ammonium salt and a member of piperidines.
The molecule <smiles>[H][C@]12SCC(C=CC)=C(N1C(=O)[C@@]2([H])NC(=O)[C@H](N)c1ccc(O)cc1)C(O)=O</smiles> is A semisynthetic, second-generation cephalosporin, with prop-1-enyl and (R)-2-amino-2-(4-hydroxyphenyl)acetamido groups at positions 3 and 7, respectively, of the cephem skeleton. It is used to treat bronchitis as well as ear, skin and other bacterial infections. It has the role of antibacterial drug. It is also related to or classified as cephalosporin . It is also related to or classified as semisynthetic derivative.
The molecule <smiles>C=1(C=C(C2=C(C1)[C@@]3(C=CC[C@@]3([C@H](C4=CN=CC=C4)N2)[H])[H])F)F</smiles> is A 6,8-difluoro-4-(pyridin-3-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline that has 3aS,4R,9bR configuration. It is the most active stereoisomer of golgicide A. It has the role of cis-Golgi ArfGEF GBF inhibitor. It is also related to or classified as 6,8-difluoro-4-(pyridin-3-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline .
The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=C(C=C3)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)NC(C)C</smiles> is (4R,7S,8R)-8-methoxy-4,7,10-trimethyl-14-[(4-methylphenyl)sulfonylamino]-11-oxo-N-propan-2-yl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[H][C@]1(C[C@@]2([H])NCCc3cc(O)c(OC)cc23)C[C@]2([H])N(CCc3cc(OC)c(OC)cc23)C[C@@H]1CC</smiles> is A pyridoisoquinoline comprising emetam having a hydroxy group at the 6'-position and methoxy substituents at the 7'-, 10- and 11-positions. It is also related to or classified as pyridoisoquinoline.
The molecule <smiles>C[C@@H](NCC1=C2C(=CC(=C1)Br)NC(=O)C(=O)N2)P(=O)(O)O</smiles> is a phosphonic acid in which the hydrogen attached to phosphorous is substituted by a 1-{[(7-bromo-2,3-dioxo-1,2,3,4-tetrahydroquinoxalin-5-yl)methyl]amino}ethyl group. Potent and selective NMDA antagonist that acts through the glycine site (IC50 = 5 nM). Displays >500-fold selectivity over kainate and AMPA receptors (IC50 values are 2.7 and 3 muM respectively). Anticonvulsant in vivo following systemic administration. It has a role as a NMDA receptor antagonist and an anticonvulsant. It is a quinoxaline derivative, an organobromine compound, a secondary amino compound and a member of phosphonic acids. It contains a CGP 78608(1+).
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,6R,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>C[C@@H]1C=C(C(=O)[C@]2([C@H]1C[C@@H]3[C@]45[C@@H]2[C@H]([C@@H]([C@]([C@@H]4[C@H](C(=O)O3)OC(=O)/C=C(\\C)/C(C)C)(OC5)C(=O)OC)O)O)C)O</smiles> is a quassinoid isolated from Brucea antidysenterica and has been shown to exhibit in vitro cytotoxicity towards several human tumour cell lines. It has a role as a metabolite and an antineoplastic agent. It is a delta-lactone, a cyclic ether, an enoate ester, an organic heteropentacyclic compound, a pentacyclic triterpenoid, a quassinoid, a triol, an enol and a methyl ester.
The molecule <smiles>C=1(C=C(C2=C(C1)[C@]3(C=CC[C@]3([C@@H](C4=CN=CC=C4)N2)[H])[H])F)F</smiles> is A 6,8-difluoro-4-(pyridin-3-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline that has 3aR,4S,9bS configuration. It is also related to or classified as 6,8-difluoro-4-(pyridin-3-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline .
The molecule <smiles>N1(C(NC(=O)C(=C1)CNCC(=O)O)=S)[C@@H]2O[C@H](COP(O)(=O)O)[C@H]([C@H]2O)O</smiles> is A pyrimidine ribonucleoside 5'-monophosphate having 5-carboxymethylamino-2-thiouracil as the nucleobase. It has the role of Mycoplasma genitalium metabolite. It is also related to or classified as glycine derivative, pyrimidine ribonucleoside 5'-monophosphate.
The molecule <smiles>CCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC/C=C\\CCCCCCCC</smiles> is a 1,2-diacyl-sn-glycerol that has lauroyl and oleoyl as 1- and 2-acyl groups respectively. It is a 1,2-diacyl-sn-glycerol, a 1-lauroyl-2-oleoylglycerol and a dodecanoate ester. It is an enantiomer of a 3-lauroyl-2-oleoyl-sn-glycerol.
The molecule <smiles>S1C(=NC(=C1)C(=O)OC)C2=C(NC)C=CC=C2</smiles> is Anithiactin A. It is also related to or classified as aromatic carboxylic acid, thiazoles.
The molecule <smiles>C=1(C(=C(C=C2C1OC(C(=C2O)NC(=O)C3=CC=C(N3)C(O)=O)=O)Cl)O)Cl</smiles> is A derivative of cacibiocin A where the hydrogen atoms in positions 6 and 8 of the coumarin moiety are substituted with chlorine atoms. It has the role of bacterial metabolite. Its functional parent is cacibiocin A. It is also related to or classified as delta-lactone . It is also related to or classified as diol .   It is also related to or classified as organochlorine compound . It is also related to or classified as pyrrolecarboxylic acid, secondary amide, aminocoumarin.
The molecule <smiles>S(OCCCC(O)=O)(O)(=O)=O</smiles> is 4-(sulfooxy)butanoic acid. It is also related to or classified as alkyl sulfate, fatty acid derivative.
The molecule <smiles>CN(C)C1=CC=CC2=C1C=CC=C2S(=O)(=O)NCC3=CC=C(C=C3)N=O</smiles> is a sulfonamide obtained by formal condensation of the sulfo group of 5-(dimethylamino)-naphthalene-1-sulfonic acid with the amino group of 4-nitrosobenzylamine. It has a role as a hapten and an allergen. It is a sulfonamide and a nitroso compound.
The molecule <smiles>COc1c(O)c2c(oc(cc2=O)-c2ccc(O)cc2)c(OC)c1OC</smiles> is A trimethoxyflavone that is flavone substituted by methoxy groups at positions 6, 7 and 8 and hydroxy groups at positions 5 and 4'. It has the role of antineoplastic agent. It has the role of plant metabolite. Its functional parent is flavone. It is also related to or classified as trimethoxyflavone, dihydroxyflavone.
The molecule <smiles>COC1=C(C=CC(=C1)C2=[O+]C3=CC(=CC(=C3C=C2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)/C=C\\C5=CC=C(C=C5)O)O)O)O)O)O)O</smiles> is an anthocyanin cation that is peonidin substituted at position 3 by a 6-O-(cis-4 coumaryl)-beta-D-glucosyl residue. It has a role as a metabolite. It is a beta-D-glucoside, an anthocyanin cation, a cinnamate ester, an aromatic ether and a polyphenol. It derives from a cis-4-coumaric acid and a peonidin.
The molecule <smiles>C=1(C=C(C2=C(C1)C3C=CCC3C(C4=CN=CC=C4)N2)F)F</smiles> is an organic heterotricyclic compound that is 3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline which is substituted by a pyridin-3-yl at position 4 and by fluorines at positions 6 and 8.   It is also related to or classified as organofluorine compound . It is also related to or classified as pyridines, organic heterotricyclic compound, secondary amino compound.
The molecule <smiles>C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=CC(=C3)C#N)O[C@@H]1CN(C)C)[C@H](C)CO</smiles> is 3-[(4S,5S)-5-[(dimethylamino)methyl]-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-8-yl]benzonitrile. It is also related to or classified as nitrile . It is also related to or classified as benzenes.
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 alpha-D-GalNAc-(1->3)-D-Gal having beta-configuration at the reducing end anomeric centre. It has the role of epitope. It is also related to or classified as alpha-D-GalNAc-(1->3)-D-Gal .
The molecule <smiles>CCCN(C)C1=NC(=C(N=C1Cl)C(=O)N=C(N)N)N</smiles> is a member of the class of pyrazines that is amiloride in which the primary amino group adjacent to the chloro substiuent has been substituted by a methyl group and a propyl group. It has a role as a sodium channel blocker. It is a member of pyrazines, a member of guanidines, an organochlorine compound, a tertiary amino compound and a primary amino compound. It derives from an amiloride.
The molecule <smiles>CCNCCCNCCCNCCCNCC</smiles> is n(1),N(11)-bis(ethyl)norspermine (DENSPM), a N-terminally alkylated tetraamine and polyamine mimetics, disrupts polyamine pool homeostasis by modulating the activities of the biosynthetic enzymes, ornithine decarboxylase (ODC), and S-adenosylmethionine decarboxylase (AdoMetDC). It is also related to or classified as organic molecular entity.
The molecule <smiles>C1C(C(C(C=C1C(=O)O)O)O)O</smiles> is a cyclohexenecarboxylic acid that is 1-cyclohexene-1-carboxylic acid carrying three hydroxy substituents at positions 3, 4 and 5. It has a role as a bacterial metabolite. It is an alpha,beta-unsaturated monocarboxylic acid, a cyclohexenecarboxylic acid and a hydroxy monocarboxylic acid.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@H]2[C@H]([C@@H]([C@H](O[C@@H]2OC[C@@H]3[C@H]([C@@H]([C@@H]([C@@H](O3)O[C@@H]4[C@H](O[C@H]([C@@H]([C@H]4O)NC(=O)C)O[C@@H]5[C@H](OC([C@@H]([C@H]5O)NC(=O)C)O)CO)CO)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O[C@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO)O)O)O)NC(=O)C)O)CO)O)O)CO)O)O</smiles> is an amino octasaccharide in which an N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl disaccharide chain and a beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl chain are linked (1->6) and (1->3) respectively to the mannose residue of a beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-D-glucosamine trisaccharide. It is a glucosamine oligosaccharide and an amino octasaccharide.
The molecule <smiles>O=C1C(=C(O)[C@H](O)[C@]([C@@H]1OC2=C(C(O)=CC(=C2)C)C)(OC)C)C</smiles> is Aculeatusquinone C. It is also related to or classified as xylene . It is also related to or classified as phenols .
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-[(4S,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>[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@]2(NC(=O)C([H])(C(O)=O)c1ccsc1)OC)C(O)=O</smiles> is A penicillin compound having a 6alpha-methoxy and 6beta-[2-carboxy(thiophen-3-yl)acetamido side-groups. It is a conjugate acid of temocillin(2-). It is also related to or classified as penicillin .
The molecule <smiles>OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)C(O)=O</smiles> is an unspecified mixture of (2R)- and 2(S)-D-gluco-heptonic acid. It is a conjugate acid of (2xi)-D-gluco-heptonate. It is also related to or classified as monocarboxylic acid, carbohydrate acid.
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCCCCC(=O)NC3=CC=CC=C3N)[C@@H](C)CO)C)CN(C)C</smiles> is N'-(2-aminophenyl)-N-[(3S,9S,10S)-9-[(dimethylamino)methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]heptanediamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC</smiles> is a 1-acyl-2-alkyl-sn-glycero-3-phosphocholine in which the acyl and alkyl groups at posiitons 1 and 2 are specified respectively as hexadecanoyl and methyl. It has a role as a mouse metabolite. It is a 1-acyl-2-alkyl-sn-glycero-3-phosphocholine and a hexadecanoic 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)C3=CC=NC=C3</smiles> is N-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[oxo(pyridin-4-yl)methyl]-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>CC1=C(SC=N1)/C=C\\C2=C(N3[C@@H]([C@@H](C3=O)NC(=O)/C(=N\\OC)/C4=CSC(=N4)N)SC2)C(=O)O</smiles> is a broad spectrum, third-generation cephalosporin antibiotic with (Z)-2-(4-methyl-1,3-thiazol-5-yl)ethenyl and (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetamido groups at positions 3 and 7, respectively, of the cephem skeleton. Generally administered as its orally absorbed pivaloyloxymethyl ester prodrug, it is used for the treatment of mild to moderate infections caused by susceptible strains of microorganisms in acute bacterial exacerbation of chronic bronchitis, community-acquired pneumonia, pharyngitis/tonsillitis, and uncomplicated skin and skin-structure infections. It has a role as an antibacterial drug. It is a cephalosporin and a carboxylic acid.
The molecule <smiles>OP(O)(=O)OCCCc1c[nH]c2ccccc12</smiles> is an monoalkyl phosphate compound having an O-3-(indol-3-yl)propyl substituent. It is also related to or classified as indoles, monoalkyl phosphate.
The molecule <smiles>C(C(=O)NP([O-])(=O)[O-])C[C@@H](C(=O)[O-])[NH3+]</smiles> is an organic phosphoramidate anion obtained by deprotonation of the phosphoramidate and carboxy groups as well as protonation of the amino group of N(5)-phospho-L-glutamine; major species at pH 7.3. It is also related to or classified as alpha-amino-acid anion, organic phosphoramidate anion.
The molecule <smiles>C[C@@H]1CN[C@H](COC2=C(C=C(C=C2)NS(=O)(=O)CC3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C</smiles> is N-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1-phenylmethanesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>S1S[C@]2(NC(=O)[C@](SS[C@@]3(C(N([C@]1(C(=O)N3)CC4=CC=CC=C4)C)=O)CO)(CC5=CC=CC=C5)NC2=O)CO</smiles> is Vertihemiptellide B. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>P(OC[C@H](O)COCCCCCCCCCCCCCCCCCC)(O)(O)=O</smiles> is (2R)-2-Hydroxy-3-(octadecyloxy)propyl dihydrogen phosphate. It is also related to or classified as glycerophospholipid, ether lipid.
The molecule <smiles>[C@]12([C@@]3([C@@]([C@@]4(CC[C@@H]5C[C@@]4([C@H]3C(=O)O)[C@@H](C5=C)O)[H])(OC1=O)C=C[C@@H]2O)[H])C</smiles> is A C19-gibberellin, initially identified in Malus sylvestris. It differs from gibberellin A1 in the absence of an OH group at C-7 and the presence of a double bond between C-3 and C-4 (all gibbane numbering). It has the role of plant metabolite.  It is also related to or classified as lactone . It is also related to or classified as C19-gibberellin, gibberellin monocarboxylic acid.
The molecule <smiles>CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CC</smiles> is a phosphatidylcholine 36:6 in which the acyl groups at positions 1 and 2 tetradecanoyl and (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl respectively. It is a phosphatidylcholine 36:6 and a tetradecanoate ester. It derives from an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid.
The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)O)O)O)O)CO)O)O)O)O</smiles> is a glucotriose consisting of an alpha-D-glucopyranose residue and two beta-D-glucopyranose residues joined in sequence by (1->4) and (1->6) glycosidic bonds. It derives from a beta-maltose and a beta-D-Glcp-(1->6)-beta-D-Glcp.
The molecule <smiles>O=C1N2C=CC(C)(C)C3(C[C@H]2C(=O)N4C1=CCC4)NC=5C=CC=CC5C3=O</smiles> is Austamide. It is also related to or classified as organic heterobicyclic compound, organonitrogen heterocyclic compound.
The molecule <smiles>C=1C=2NC=C(C2C(=CC1)OP(=O)([O-])[O-])CC[NH+](C)C</smiles> is an organophosphate oxoanion resulting from the protons from the phosphate group and the protonation of the tertiary amino group of psilocybin. The major species at pH 7.3. It has the role of hallucinogen. It has the role of serotonergic agonist. It has the role of prodrug. It has the role of fungal metabolite. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>CC(=O)N(C)C[C@@H]1[C@H]([C@H](N1CC2CC2)CO)C3=CC=C(C=C3)C4=CCCCC4</smiles> is N-[[(2S,3R,4S)-3-[4-(1-cyclohexenyl)phenyl]-1-(cyclopropylmethyl)-4-(hydroxymethyl)-2-azetidinyl]methyl]-N-methylacetamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CCN(CC)CC1=CC2=C(C=C1)C=C(COC(=O)NC1=CC=C(C=C1)C(=O)NO)C=C2</smiles> is A member of the class of naphthalenes that is naphthalene substituted by ({[4-(hydroxycarbamoyl)phenyl]carbamoyl}oxy)methyl and (diethylamino)methyl groups at positions 2 and 6, respectively. It is a histone deacetylase inhibitor indicated for individuals diagnosed with Duchenne muscular dystrophy. It has the role of antineoplastic agent. It has the role of angiogenesis inhibitor. It has the role of EC 3.5.1.98 (histone deacetylase) inhibitor. It has the role of anti-inflammatory agent. It has the role of apoptosis inducer. It is also related to or classified as benzenes, carbamate ester, hydroxamic acid, naphthalenes, tertiary amino compound.
The molecule <smiles>[C@]12([C@@]3([C@@]([C@@]4(CC[C@@]5(C[C@@]4([C@H]3C(=O)O)[C@@H](C5=C)O)O)[H])(OC1=O)CCC2)[H])C</smiles> is A C19-gibberellin, initially identified in Helianthus annuus.  It differs from gibberellin A1 in the absence of an OH group at C-2 and the presence of a beta-OH at C-9 (all gibbane numbering). It has the role of plant metabolite.  It is also related to or classified as lactone . It is also related to or classified as C19-gibberellin, gibberellin monocarboxylic acid.