mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>[H][C@]1(CCCN1C)C1=CC=CN=C1</smiles> is A 3-(1-methylpyrrolidin-2-yl)pyridine in which the chiral centre has S-configuration. The naturally occurring and most active enantiomer of nicotine, isolated from Nicotiana tabacum. It has the role of phytogenic insecticide. It has the role of psychotropic drug. It has the role of anxiolytic drug. It has the role of xenobiotic. It has the role of nicotinic acetylcholine receptor agonist. It has the role of peripheral nervous system drug. It has the role of immunomodulator. It has the role of teratogenic agent. It has the role of neurotoxin. It has the role of mitogen. It has the role of biomarker. It has the role of plant metabolite. It is also related to or classified as 3-(1-methylpyrrolidin-2-yl)pyridine .
The molecule <smiles>[H][C@@]12CC(C)(C)CC[C@@]1(CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@]3([H])CC[C@@]12C)C(O)=O</smiles> is A  pentacyclic triterpenoid that is  olean-12-en-28-oic acid substituted by hydroxy groups at positions 2, 3 and 23 (the 2alpha,3beta stereoisomer). Isolated from Symplocos lancifolia and Juglans sinensis, it exhibits antioxidant and antimicrobial activities. It has the role of antioxidant. It has the role of metabolite. It has the role of antibacterial agent. It has the role of antifungal agent. It is also related to or classified as pentacyclic triterpenoid, hydroxy monocarboxylic acid.
The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](CO)O[C@H]1O[C@@H]1[C@H](O)[C@@H](O)C(O)O[C@@H]1CO</smiles> is an amino trisaccharide consisting of an alpha-Gal residue at the non-reducing end linked (1->4) to a beta-GalNAc residue which is in turn linked (1->4) to alpha-Gal. It is also related to or classified as galactosamine oligosaccharide, amino trisaccharide.
The molecule <smiles>CCCCNC(=O)NS(=O)(=O)C1=CC=C(C=C1)CO</smiles> is a urea that consists of 1-butylurea having a 4-hydroxymethylbenzenesulfonyl group attached at the 3-position. It has a role as a metabolite. It is a sulfonamide, a member of ureas and a member of benzyl alcohols.
The molecule <smiles>C[C@H](CCC(=O)NCC(=O)[O-])[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H]([C@@H]([C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C</smiles> is a cholanic acid conjugate anion that is the conjugate base of glycohyocholic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a human metabolite. It is a cholanic acid conjugate anion and a N-acylglycinate. It is a conjugate base of a glycohyocholic acid.
The molecule <smiles>C[C@@H]([C@H]1C(=O)NC(=[NH+]C)O1)C2=CNC3=CC=CC=C32</smiles> is an organic cation obtained by protonation at position 3 in the oxazole ring of indolmycin. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate acid of an indolmycin.
The molecule <smiles>CC1=C(C2=CC3=NC(=CC4=C(C(=C([N-]4)C=C5C(=C(C(=N5)C=C1[N-]2)C=C)C)[C@H](CCCC(C)CCCC(C)CCCC(C)C)O)C)C(=C3CCC(=O)O)C=O)CCC(=O)O.[Fe+3]</smiles> is a ferriheme consisting of a tetraporphyrin derivative coordinated to a central iron. It is a ferriheme and a heme a. It is a conjugate acid of a ferriheme a3(1-).
The molecule <smiles>COC1=CC=CC(=C1)CN2[C@@H]([C@H](C23CN(C3)CC4=CC=CC=C4OC)C5=CC=CC=C5)CO</smiles> is [(2S,3R)-6-[(2-methoxyphenyl)methyl]-1-[(3-methoxyphenyl)methyl]-3-phenyl-1,6-diazaspiro[3.3]heptan-2-yl]methanol. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>O=C1C2=C([C@@H](O)C[C@@H]3[C@@]2(CC[C@H]([C@@]3(O)C)O)C)[C@@H]4CC[C@@H]([C@]4(C1)C)[C@@H](CC/C(=C\C)/CO)C</smiles> is Antcamphorol B. It has the role of androgen. It is also related to or classified as 3-hydroxy steroid.
The molecule <smiles>C1CCN(CC1)CCC(=O)N2[C@H]([C@H]([C@H]2C#N)C3=CC=CC=C3)CO</smiles> is (2S,3S,4R)-4-(hydroxymethyl)-1-[1-oxo-3-(1-piperidinyl)propyl]-3-phenyl-2-azetidinecarbonitrile. Its functional parent is beta-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>[NH3+][C@H](CS)C([O-])=O</smiles> is D-cysteine zwitterion. It is a conjugate acid of D-cysteinate(1-). It is also related to or classified as cysteine zwitterion .
The molecule <smiles>NS(=O)(=O)c1cc2c(NC=NS2(=O)=O)cc1Cl</smiles> is 4H-1,2,4-benzothiadiazine 1,1-dioxide in which the hydrogen at position is substituted by chlorine and that at position 7 is substituted by a sulfonamide group. A diuretic, it is used for treatment of oedema and hypertension. It has the role of diuretic. It has the role of antihypertensive agent. It is also related to or classified as benzothiadiazine.
The molecule <smiles>CC1=NC(=CC=C1)NC2=NC(=CS2)C3=CC=C(C=C3)NC(=O)C</smiles> is N-[4-[2-[(6-methyl-2-pyridinyl)amino]-4-thiazolyl]phenyl]acetamide. It is also related to or classified as anilide . It is also related to or classified as acetamides.
The molecule <smiles>C1=C(NN=C1)CCN.Cl.Cl</smiles> is the dihydrochloride salt of betazole. It has a role as a histamine agonist, a diagnostic agent and a gastrointestinal drug. It is a hydrochloride and a member of pyrazoles. It contains a betazole.
The molecule <smiles>[H][C@@]12CC[C@]3(C)[C@]([H])([C@H](O)C=C4[C@]5([H])[C@@H](C)[C@H](C)CC[C@@]5(CC[C@@]34C)C(O)=O)[C@@]1(C)C[C@@H](O)[C@H](O)[C@@]2(C)CO</smiles> is A pentacyclic triterpenoid that is the 11alpha-hydroxy derivative of  asiatic acid. Isolated from the methanolic extract of the leaves of Symplocos lancifolia, it exhibits antibacterial activity. It has the role of metabolite. It has the role of antibacterial agent. Its functional parent is asiatic acid. It is also related to or classified as pentacyclic triterpenoid, hydroxy monocarboxylic acid.
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@H](C)CO)C)CN(C)C(=O)NC4=CC=CC5=CC=CC=C54</smiles> is N-[(3S,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[(1-naphthalenylamino)-oxomethyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@H](CN([C@H](CO2)C)C(=O)CC3CC3)C)OC)C</smiles> is N-[(5R,6S,9S)-8-(2-cyclopropyl-1-oxoethyl)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O</smiles> is an amino disaccharide formed of alpha-D-galactopyranose in (1->4)-linkage with 2-acetamido-2-deoxyglucopyranose. It is also related to or classified as amino disaccharide.
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)/C=C/CCCC(=O)O)O</smiles> is the S-(2,3-didehydropimeloyl) derivative of coenzyme A. It is a 2-enoyl-CoA and a monounsaturated fatty acyl-CoA. It derives from a hept-2-enedioic acid and a pimeloyl-CoA. It is a conjugate acid of a 2,3-didehydropimeloyl-CoA(5-).
The molecule <smiles>CCCC/C=C\\C/C=C\\C/C=C\\CCCCCC(=O)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 3-oxo-fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (9Z,12Z,15Z)-3-oxoicosatrienoyl-CoA. It is a conjugate base of a (9Z,12Z,15Z)-3-oxoicosatrienoyl-CoA.
The molecule <smiles>C(/C=C\\C(=O)[O-])C(=O)C(=O)[O-]</smiles> is an oxo dicarboxylate obtained by removal of a proton from both of the carboxylic acid groups of (Z)-5-oxohex-2-enedioic acid. It derives from a hex-2-enedioate. It is a conjugate base of a (Z)-5-oxohex-2-enedioic acid.
The molecule <smiles>CC1=CC(=CC(=C1C(=O)C)OC)C(=O)[O-]</smiles> is a methoxybenzoate having a single methoxy group at the 3-position together with acetyl and methyl substituents at the 4- and 5-positions respectively. It derives from a benzoate. It is a conjugate base of a macrophomic acid.
The molecule <smiles>CCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@@H]([C@@H](CN(C2=O)C)OC)C)C(=O)C3CCC3)C</smiles> is N-[(4R,7S,8S)-5-[cyclobutyl(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]propanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1COCCN1CCNC(=O)CC2=CC(=O)NC(=O)N2</smiles> is 2-(2,4-dioxo-1H-pyrimidin-6-yl)-N-[2-(4-morpholinyl)ethyl]acetamide. It is also related to or classified as secondary carboxamide . It is also related to or classified as pyrimidone, morpholines, tertiary amino compound.
The molecule <smiles>O=S=O</smiles> is a sulfur oxide. It has a role as a food bleaching agent, a refrigerant and an Escherichia coli metabolite.
The molecule <smiles>COc1ccc2Sc3ccccc3N(C[C@H](C)CN(C)C)c2c1</smiles> is A member of the class of  phenothiazines that is 10H-phenothiazine substituted by a (2R)-3-(dimethylamino)-2-methylpropyl group and a methoxy group at positions 10 and 2 respectively. It has the role of anticoronaviral agent. It has the role of non-narcotic analgesic. It has the role of phenothiazine antipsychotic drug. It has the role of serotonergic antagonist. It has the role of dopaminergic antagonist. It has the role of cholinergic antagonist. It has the role of EC 3.4.21.26 (prolyl oligopeptidase) inhibitor. It is also related to or classified as tertiary amine . It is also related to or classified as phenothiazines.
The molecule <smiles>OC[C@@H]1OC(O)[C@@H](O)[C@H]1O</smiles> is an ribofuranose having L-configuration. It is also related to or classified as L-ribose . It is also related to or classified as ribofuranose .
The molecule <smiles>CC(C)(/C=N/OC(=O)NC)SC</smiles> is the oxime carbamate resulting from the addition of 2-methyl-2-(methylsulfanyl)propanaldoxime to methyl isocyanate. A member of the class of oxime carbamate insecticides, aldicarb is a mixture of E and Z isomers; it is not known which isomer is more active. It has a role as a carbamate insecticide, an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an acaricide and a nematicide. It derives from a 2-methyl-2-(methylsulfanyl)propanal oxime and a methyl isocyanate.
The molecule <smiles>C[C@@H]1C[C@]2([C@@H](CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4O)C)CC1=O)C</smiles> is a 17beta-hydroxy steroid, an anabolic androgenic steroid and a 3-oxo-5alpha-steroid. It has a role as an anabolic agent and an antineoplastic agent.
The molecule <smiles>C[C@H]1CC[C@]2(C[C@@H]3C[C@H](O2)C/C=C(/C[C@H](/C=C/C=C/4\\CO[C@H]5[C@@]4([C@@H](C=C([C@H]5O)C)C(=O)O3)O)C)\\C)O[C@@H]1C(C)C</smiles> is a milbemycin originally isolated from Streptomyces hygroscopicus with formula C33H48O7 that has insecticidal and anthelmintic proerties. It has a role as an insecticide, an anthelminthic drug and a nematicide.
The molecule <smiles>CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@H]([C@@H](O[C@@H]([C@H]1OP(=O)(O)O)CO[C@@]2(C[C@H]([C@H]([C@H](O2)[C@@H](CO)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O[C@@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O)O)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O[C@@]1(C[C@H]([C@H]([C@H](O1)[C@@H](CO)O)O)O)C(=O)O)C(=O)O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)O)NC(=O)C[C@@H](CCCCCCCCCCC)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O)NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC</smiles> is a lipid A derivative that consists of a branched dodecasaccharide made up from four galactose, six glucose and two Kdo (one at the reducing end) units connected to lipid A via an alpha-(2->6)-linkage. It is a member of lipid As, a dodecanoate ester and a tetradecanoate ester.
The molecule <smiles>C1[C@]2([C@]3([H])COC([C@@]4([C@@]([C@]3(CC[C@@]2([C@](C1)([C@@H]([C@H]([C@@H]([C@H](C(C)C)C)O)O)C)[H])C)[H])(CC[C@@H](C4)O)C)[H])=O)[H]</smiles> is 7-oxoteasterone.  It is also related to or classified as 3beta-hydroxy steroid . It is also related to or classified as brassinosteroid, 22-hydroxy steroid, 23-hydroxy steroid.
The molecule <smiles>COCC(=O)N1[C@@H]([C@H]([C@H]1C#N)C2=CC=C(C=C2)C#CCC3CCCC3)CO</smiles> is (2S,3S,4S)-3-[4-(3-cyclopentylprop-1-ynyl)phenyl]-4-(hydroxymethyl)-1-(2-methoxy-1-oxoethyl)-2-azetidinecarbonitrile. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>O=C(OC)C=C1CC2OC(C1)CC3(O)OC(CC(O)CC(=O)OC(CC4OC(O)(C(OC(=O)C=CC=CCCC)C(=CC(=O)OC)C4)C(C=C2)(C)C)C(O)C)CC(OC(=O)C)C3(C)C</smiles> is bryostatin 1 is a macrocyclic lactone isolated from the bryozoan Bugula neritina with antineoplastic activity. Bryostatin 1 binds to and inhibits the cell-signaling enzyme protein kinase C, resulting in the inhibition of tumor cell proliferation, the promotion of tumor cell differentiation, and the induction of tumor cell apoptosis. It is also related to or classified as organic molecular entity.
The molecule <smiles>CC(OC(=O)C1=C(CS[C@H]2N1C(=O)[C@H]2NC(=O)CC3=CSC(=N3)N)CSC4=NN=NN4CCN(C)C)OC(=O)OC5CCCCC5.Cl.Cl</smiles> is the dihydrochloride salt of cefotiam 1-(cyclohexyloxycarbonyloxy)ethyl ester. It is used as a prodrug for cefotiam. It has a role as an antibacterial drug and a prodrug. It contains a cefotiam hexetil ester. It derives from a cefotiam.
The molecule <smiles>[H][C@]1(O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1OC(=O)[C@]12CC[C@@H](C)[C@H](C)[C@@]1([H])C1=CC[C@]3([H])[C@@]4(C)C[C@@H](O)[C@H](O[C@]5([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@](C)(CO)[C@]4([H])CC[C@@]3(C)[C@]1(C)CC2</smiles> is A  triterpenoid saponin that is asiatic acid attached to a a beta-D-glucopyranosyl residue at position 3 and a alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranosyl residue at position 28. Isolated from the methanolic extract of the leaves of Symplocos lancifolia, it exhibits antibacterial activity. It has the role of plant metabolite. Its functional parent is asiatic acid. It is also related to or classified as pentacyclic triterpenoid, triterpenoid saponin.
The molecule <smiles>CC(C)N(C[C@@H]1[C@H]([C@@H](N1S(=O)(=O)C)CO)C2=CC=CC=C2)C(=O)CN(C)C</smiles> is 2-(dimethylamino)-N-[[(2S,3R,4R)-4-(hydroxymethyl)-1-methylsulfonyl-3-phenyl-2-azetidinyl]methyl]-N-propan-2-ylacetamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC(=CC=C3)F)C(=O)N(C[C@@H]1OC)C)C)C(=O)NC4=C(ON=C4C)C</smiles> is (4R,7R,8R)-N-(3,5-dimethyl-4-isoxazolyl)-14-[[(3-fluoroanilino)-oxomethyl]amino]-8-methoxy-4,7,10-trimethyl-11-oxo-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([NH2+]\C([C@@H](CCC([O-])=O)[C@@H]1C)=C1\CC(=O)c2c(C)c(Cc3[nH]c(CC4NC(=O)C(C)=C4C=C)c(C)c3CC)[nH]c12)C([O-])=O</smiles> is the linear tetrapyrrole anion that is dinoflagellate luciferin protonated to pH 7.3. It is a conjugate acid of dinoflagellate luciferin(2-). It is also related to or classified as linear tetrapyrrole anion.
The molecule <smiles>CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)([O-])[O-])O</smiles> is a 2'-deoxyribonucleoside 5'-monophosphate(2-) obtained by deprotonation of the phosphate OH groups of dTMP; major species at pH 7.3. It has a role as a human metabolite. It is a 2'-deoxynucleoside 5'-monophosphate(2-) and a pyrimidine 2'-deoxyribonucleoside 5'-phosphate(2-). It is a conjugate base of a dTMP(-).
The molecule <smiles>C(CC[NH+]=C(N)N)CNP(=O)([O-])[O-]</smiles> is conjugate base of N(4)-phosphoagmatine arising from deprotonation of the N-phospho group and protonation of the guanidino group; major species at pH 7.3. It is a conjugate base of a N(4)-phosphoagmatine.
The molecule <smiles>Cl[Pd]Cl</smiles> is a palladium coordination entity consisting of palladium(II) bound to two chlorine atoms. It has a role as a catalyst.
The molecule <smiles>C[C@H](C1=CC=CC=C1)O</smiles> is the (R)-enantiomer of 1-phenylethanol. It has a role as an animal metabolite. It is an enantiomer of a (S)-1-phenylethanol.
The molecule <smiles>NC(C[SeH])C([O-])=O</smiles> is selenocysteinate(1-). It is a conjugate acid of selenocysteinate(2-). It is also related to or classified as alpha-amino-acid anion.
The molecule <smiles>C1(=CC=CC=C1C(=O)OCC(CCCCC(C)C(=O)O)C)C(=O)O</smiles> is A phthalic acid monoester obtained by formal condensation of one of the carboxy groups of phthalic acid with the hydroxy group of 8-hydroxy-2,7-dimethyloctanoic acid. It is also related to or classified as phthalic acid monoester, dicarboxylic acid.
The molecule <smiles>[H][C@]1(O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1OC(=O)[C@]12CCC(C)(C)C[C@@]1([H])C1=CC[C@]3([H])[C@@]4(C)C[C@@H](O)[C@H](O[C@]5([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@](C)(CO)[C@]4([H])CC[C@@]3(C)[C@]1(C)CC2</smiles> is A triterpenoid saponin that is arjunolic acid attached to a beta-D-glucopyranosyl residue at position 3 and a alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranosyl residue at position 28. Isolated from the methanolic extract of the leaves of Symplocos lancifolia, it exhibits antibacterial activity. It has the role of antibacterial agent. It has the role of plant metabolite. Its functional parent is arjunolic acid. It is also related to or classified as pentacyclic triterpenoid, triterpenoid saponin.
The molecule <smiles>OC[C@H]1O[C@H](OC[C@H]2O[C@H](O)[C@@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O</smiles> is alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->6)]-D-Manp with alpha configuration at the anomeric centre of the mannose residue at the reducing end. It is also related to or classified as alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->6)]-D-Manp .
The molecule <smiles>N[C@H]1COC(O)[C@H](O)[C@H]1O</smiles> is 4-amino-4-deoxy-L-arabinopyranose. Its functional parent is L-arabinopyranose. It is also related to or classified as 4-amino-4-deoxy-L-arabinose .
The molecule <smiles>CC1=C(C=CC=C1Cl)NC2=C(C=CC=N2)C(=O)O.C(CCN)C[C@@H](C(=O)O)N</smiles> is an organoammonium salt obtained by combining clonixin with one molar equivalent of L-lysine. Used for treatment of renal colic, muscular pain and moderately severe migraine attacks. It has a role as a vasodilator agent, a platelet aggregation inhibitor, a non-steroidal anti-inflammatory drug, a non-narcotic analgesic, an antipyretic, an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor and a lipoxygenase inhibitor. It contains a L-lysinium(1+) and a clonixin(1-).
The molecule <smiles>CCO/N=C(/C1=NSC(=N1)NP(=O)(O)O)\\C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)SC4=NC(=CS4)C5=CC=[N+](C=C5)C)C(=O)[O-]</smiles> is a cephalosporin having [4-(1-methylpyridinium-4-yl)-1,3-thiazol-2-yl]sulfanyl and {(2Z)-2-(ethoxyimino)-2-[5-(phosphonoamino)-1,2,4-thiadiazol-3-yl]acetyl}amino side groups located at positions 3 and 7 respectively. The N-phospho prodrug of ceftaroline, a broad-spectrum antibiotic active against methicillin-resistant Staphylococcus aureus (MRSA). It is used for the treatment of adults with acute bacterial skin and skin structure infections. It has a role as an antibacterial drug, an antimicrobial agent and a prodrug. It is an iminium betaine, a cephalosporin, a member of 1,3-thiazoles, an oxime O-ether, a member of thiadiazoles and an organic phosphoramidate. It derives from a ceftaroline.
The molecule <smiles>CCCCCCCCCCCCCC/C=C\\OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC</smiles> is a 1-O-(alk-1-enyl)-2-O-acyl-sn-glycero-3-phosphocholine in which the alk-1-enyl and acyl groups are specified as (1Z)-hexadecenyl and arachidonoyl respectively. It derives from an arachidonic acid.
The molecule <smiles>C(COP(=O)(O)OC[C@@H](C(=O)O)N)N=C(N)N</smiles> is the L-enantiomer of lombricine. It is an enantiomer of a D-lombricine. It is a tautomer of a L-lombricine dizwitterion.
The molecule <smiles>C1=CC(=C(C=C1OC2=C(C=C(C=C2I)C[C@@H](C(=O)[O-])N)I)I)O</smiles> is the anion resulting from the removal of the proton from the carboxylic acid group of 3,3',5-triiodo-L-thyronine. It is an alpha-amino-acid anion, a monocarboxylic acid anion and an iodothyroninate. It is a conjugate base of a 3,3',5-triiodo-L-thyronine.
The molecule <smiles>C[C@@H](O[C@H]1[C@H](O)[C@H]2CO[C@H](O2)[C@@H]1NC(C)=O)C([O-])=O</smiles> is A monocarboxylic acid anion obtained by removal of a proton from the carboxy group of 1,6-anhydro-N-acetyl-beta-muramic acid. It is also related to or classified as monocarboxylic acid anion . It is also related to or classified as carbohydrate acid derivative anion.
The molecule <smiles>C[C@H]1CN[C@@H](COC2=C(C=CC(=C2)NC(=O)C3=NC=CN=C3)C(=O)N(C[C@@H]1OC)C)C</smiles> is N-[(5R,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-pyrazinecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@@H](Cl)[C@@]1(O)C[C@@H](C)[C@@](C)(OC(C)=O)C(=O)OC\C2=C\CN(C)CC[C@@H](OC1=O)C2=O</smiles> is Doronine. It is also related to or classified as ketone . It is also related to or classified as carboxylic ester .
The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)C(=O)CC3=CC=CC=N3</smiles> is 2-methoxy-N-[(5S,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-[1-oxo-2-(2-pyridinyl)ethyl]-11-oxa-3,8-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>[H][C@]1(O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1OC(=O)[C@]12CCC(C)(C)C[C@@]1([H])C1=CC[C@]3([H])[C@@]4(C)C[C@@H](O)[C@H](O[C@]5([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C(C)(C)[C@]4([H])CC[C@@]3(C)[C@]1(C)CC2</smiles> is A triterpenoid saponin that is  maslinic acid attached to a beta-D-glucopyranosyl residue at position 3 and a alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranosyl residue at position 28 via a glycosidic linkage. Isolated from the methanolic extract of the leaves of Symplocos lancifolia, it exhibits antibacterial activity. It has the role of antibacterial agent. It has the role of plant metabolite. Its functional parent is maslinic acid. It is also related to or classified as pentacyclic triterpenoid, triterpenoid saponin.
The molecule <smiles>CO[C@@H]1[C@@H](O)[C@H](NC(=O)CC(C)(C)O)[C@@H](C)O[C@H]1O[C@@H]1[C@@H](O)[C@H](C)O[C@@H](O[C@@H]2[C@@H](O)[C@H](C)O[C@@H](O)[C@@H]2O)[C@@H]1O</smiles> is A linear amino tetrasaccharide comprising beta-anthrose at the non-reducing end and two alpha-L-rhamnose units joined by sequential (1->3)- and (1->2)-linkages. It is also related to or classified as amino trisaccharide.
The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NS(=O)(=O)C)C(=O)N(C[C@H]1OC)C)C)S(=O)(=O)C</smiles> is N-[(5S,6R,9S)-5-methoxy-3,6,9-trimethyl-8-methylsulfonyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC/C=C\\C[C@H](/C=C/C=C\\C=C\\C=C\\C(C(CCCC(=O)[O-])O)O)O</smiles> is an icosanoid anion that is the conjugate base of (7E,9E,11Z,13E,15R,17Z)-5,6,15-trihydroxyicosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a lipoxin anion, an icosanoid anion, a long-chain fatty acid anion and a hydroxy fatty acid anion. It is a conjugate base of a (7E,9E,11Z,13E,15R,17Z)-5,6,15-trihydroxyicosapentaenoic acid.
The molecule <smiles>C[SnH](C)C</smiles> is an organotin compound that consists of stannane in which three of the four hydrogens are substituted by methyl groups. It has a role as a neurotoxin. It derives from a hydride of a stannane.