mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CCCC(=O)NC1=CC(=C(C=C1)OCC(CNC(C)C)O)C(=O)C</smiles> is an ether that is the 2-acetyl-4-(butanoylamino)phenyl ether of the primary hydroxy group of 3-(propan-2-ylamino)propane-1,2-diol. It has a role as a beta-adrenergic antagonist, an anti-arrhythmia drug, an antihypertensive agent and a sympathomimetic agent. It is a member of ethanolamines, a propanolamine, a secondary amino compound, an ether, a monocarboxylic acid amide and an aromatic amide. It is a conjugate base of an acebutolol(1+).
The molecule <smiles>C/C(=C\\C(=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)/CCO</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 anhydromevalonic acid. It has a role as a coenzyme and an Aspergillus metabolite. It is a homoallylic alcohol and a hydroxyacyl-CoA.
The molecule <smiles>CC(C)CCCCC(=O)N[C@@H](CCNCS([O-])(=O)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCNCS([O-])(=O)=O)C(=O)N[C@H]1CCNC(=O)[C@@H](NC(=O)[C@H](CCNCS([O-])(=O)=O)NC(=O)[C@H](CCNCS([O-])(=O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCNCS([O-])(=O)=O)NC1=O)[C@@H](C)O</smiles> is the penta-anion resulting from the removal of protons from each of the sulfonic acid groups of colistimethate B. It is also related to or classified as organosulfonate oxoanion .
The molecule <smiles>O1[C@@H]([C@@H](O[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO)[C@H](O[C@@H]3O[C@H]([C@@H](O)[C@@H](O)[C@@H]3O)C)[C@@H](NC(=O)C)[C@@H]1OC[C@@H](O)[C@H](O)[C@H](O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4NC(=O)C)CO)[C@@H](NC(=O)C)CO)CO</smiles> is an aminopentasaccharide that is 2-acetamido-D-alactitol which has been glycosylated at positions 3 and 6 by 2-acetamido-beta-D-glucopyranosyl and alpha-L-fucosyl-(1->3)-[beta-D-galactopyranosyl-(1->4)]-2-acetamido-beta-D-glucopyranosyl groups, respectively. Its functional parent is alpha-L-Fucp-(1->3)-[beta-D-Galp-(1->4)]-beta-D-GlcpNAc. It is also related to or classified as acetamides, amino pentasaccharide.
The molecule <smiles>CC1=NCC[C@H](N1)C(=O)[O-]</smiles> is a monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of ectoine. It is a conjugate base of an ectoine.
The molecule <smiles>C1CCC(C1)CC#CC2=CC=C(C=C2)[C@@H]3[C@H]4CN(CC(=O)N4[C@@H]3CO)C(=O)CC5=CC=CC=N5</smiles> is (6S,7R,8S)-7-[4-(3-cyclopentylprop-1-ynyl)phenyl]-8-(hydroxymethyl)-4-[1-oxo-2-(2-pyridinyl)ethyl]-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CC(=O)N[C@@H](CSCC(=O)c1ccccc1)C(O)=O</smiles> is the S-phenacyl derivative of N-acetyl-L-cysteine. Its functional parent is acetophenone. It is also related to or classified as organic sulfide . It is also related to or classified as S-substituted N-acetyl-L-cysteine .
The molecule <smiles>CC1=CC(=CC2=C1C(=CC(=O)O2)OC)O</smiles> is a member of the class of hydroxycoumarins that is coumarin which is substituted by methoxy, methyl, and hydroxy groups at positions 4, 5 and 7, respectively. It has a role as a fungal metabolite. It is an aromatic ether and a hydroxycoumarin. It derives from a 4,7-dihydroxy-5-methylcoumarin.
The molecule <smiles>C[C@H]1CN[C@H](COC2=C(C=C(C=C2)NC(=O)C3=CC4=C(C=C3)OCO4)C(=O)N(C[C@H]1OC)C)C</smiles> is N-[(4S,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]-1,3-benzodioxole-5-carboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>O1[C@@H]([C@@H](O[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO)[C@H](O[C@@H]3O[C@H]([C@@H](O)[C@@H](O)[C@@H]3O)C)[C@@H](NC(=O)C)[C@@H]1OC[C@H]4OC(O)[C@H](NC(=O)C)[C@@H](O)[C@H]4O)CO</smiles> is A branched amino tetrasaccharide that is beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)-D-GalpNAc in which position 3 of the non-terminal 2-acetamido-beta-D-glucopyranoysyl residue has been glycosylated by an alpha-L-fucosyl group (6-deoxy-alpha-L-galactosyl group). Its functional parent is beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)-D-GalpNAc. It is also related to or classified as acetamides, amino tetrasaccharide.
The molecule <smiles>C/C(=C\\CO)/CC/C=C(\\C)/C=O</smiles> is a monoterpenoid that is geraniol bearing an oxo substituent at position 8. It is a monoterpenoid, a member of prenols and an enal.
The molecule <smiles>O=C1N(C(C(=O)O)C(OC(=O)CC(OC(=O)CC(CC(=O)O[C@@H]2O[C@H]([C@H](OC)[C@H]([C@H]2OC)OC(=O)CCC(=O)O)C)C)CCCCCCCCCCC)CN(C1C(O[C@@H]3O[C@H](CN)[C@H](C3)O)[C@H]4O[C@@H](N5C(=O)NC(=O)C=C5)C[C@@H]4O)C)C</smiles> is Muraminomicin H. Its functional parent is pentacarboxylic acid. It is also related to or classified as organooxygen compound.
The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)CC3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C)CC4CC4</smiles> is N-[(4S,7R,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]-2-phenylacetamide. 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]([C@H]1N)O[C@@H]2C(=O)[C@H]([C@@H]([C@H](O2)CN)O)O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)N)O)N</smiles> is a kanamycin obtained by dehydrogenation at position 2' of kanamycin A. It derives from a kanamycin A. It is a conjugate base of a 2'-oxokanamycin(4+).
The molecule <smiles>CCC1CC1CC2CC2C[C@H]([C@@H](CC)C(=O)O)O</smiles> is a class of mycolic acids characterized by the presence of two cis cyclopropyl groups in the meromycolic chain. It is an organic molecular entity and a mycolic acid. It is a conjugate acid of an an alpha-mycolate.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCCNC(=O)CCCCCCCCC)OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC</smiles> is an N-acylphosphatidylethanolamine(1-) in which the N-acyl group is specified as capryl (decanoyl) while the phosphatidyl acyl groups at position 1 and 2 are specified as palmitoyl (hexadecanoyl) and linoleoyl (9Z,12Z-octadecadienoyl) respectively; major species at pH 7.3. It is a conjugate base of a N-capryl-1-palmitoyl-2-linoleoyl-sn-glycero-3-phosphoethanolamine.
The molecule <smiles>C[C@@H]1O[C@H](C[C@H](N)[C@@H]1O)O[C@H]1C[C@@](O)(Cc2c(O)c3C(=O)c4cccc(O)c4C(=O)c3c(O)c12)C(C)=O</smiles> is A toxic anthracycline antibiotic that is produced by Actinomadura carminata and also has potent antineoplastic activity. It has the role of antineoplastic agent. It has the role of apoptosis inducer. It is also related to or classified as tertiary alpha-hydroxy ketone . It is also related to or classified as aminoglycoside antibiotic, p-quinones, anthracycline antibiotic, tetracenequinones.
The molecule <smiles>C1=CC(=CC=C1[N+]#N)S(=O)(=O)[O-]</smiles> is the aromatic diazonium ion that is diazotised 4-aminobenzenesulfonic acid. It has a role as a hapten. It derives from a benzenesulfonate.
The molecule <smiles>CC1CC[C@H](CC1OO)C(C)=C</smiles> is A peroxol (hydroperoxide) derived from (R)-limonene. It has the role of allergen. It has the role of hapten. It is also related to or classified as peroxol .
The molecule <smiles>O=C1CCC(=O)N1OC(=O)C1CCN(CC1)S(=O)(=O)c1ccccc1C1=c2ccc(cc2Oc2cc(ccc12)N1Cc2ccccc2C1)=[N+]1Cc2ccccc2C1</smiles> is A cationic fluorescent dye derived from 9-phenylxanthene. It has the role of fluorochrome. It is also related to or classified as iminium ion, xanthene dye.
The molecule <smiles>CC1=C(C=C(C(=C1O)C=O)CC(=O)C)O</smiles> is a dihydroxybenzaldehyde that is 2,4-dihydroxybenzaldehyde in which the hydrogens at positions 3 and 6 have been replaced by a methyl and 2-oxopropyl groups, respectively. It has a role as an Aspergillus metabolite and an antibacterial agent. It is a dihydroxybenzaldehyde, a polyketide and a methyl ketone.
The molecule <smiles>OC(=O)C1CCCCC1</smiles> is A monocarboxylic acid that consists of cyclohexane substituted by a carboxy group. It is a conjugate acid of cyclohexanecarboxylate. It is also related to or classified as monocarboxylic acid.
The molecule <smiles>CC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)CCOP(O)(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A fully saturated D-mannose polyisoprenoid phosphoglycolipid (C32 chain-length) obtained from Mycobacterium tuberculosis.  It is also related to or classified as glycophospholipid . It is also related to or classified as mannose phosphate.
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]4O)C)OS(=O)(=O)O</smiles> is an androstane sulfate that is 5alpha-androstan-3alpha,17beta-diol in which the hydroxy hydrogen at position 3 has been replaced by a sulfo group. It is an androstane sulfate, a 17beta-hydroxy steroid and a 5alpha-androstane-3beta,17beta-diol monosulfate(1-). It is a conjugate acid of a (3alpha,5alpha,17beta)-17-hydroxyandrostan-3-yl sulfate(1-).
The molecule <smiles>C1=CC(=CC=C1O)S(=O)(=O)C2=CC=C(C=C2)O</smiles> is a sulfone that is diphenyl sulfone in which both of the para hydrogens have been replaced by hydroxy groups. It has a role as a metabolite and an endocrine disruptor. It is a sulfone and a bisphenol. It derives from a diphenyl sulfone.
The molecule <smiles>[H][C@]12CN(C)[C@]([H])(CN1)CC1=C[C@]([H])(C(=O)CC1)[C@]1([H])C=C(CCC1=O)C2</smiles> is an alkaloid comprising of  a piperazine and cyclohexenone ring systems. Isolated from Penicillium herquei, it exhibits inhibitory activity against platelet aggregation. It has the role of platelet aggregation inhibitor. It has the role of Penicillium metabolite. It is also related to or classified as alkaloid . It is also related to or classified as organic heterotetracyclic compound, cyclic ketone, secondary amino compound, tertiary amino compound.
The molecule <smiles>OS(=O)CCNC(=N)NP(O)(O)=O</smiles> is N(omega)-phosphohypotaurocyamine. Its functional parent is hypotaurocyamine. It is a conjugate acid of N(omega)-phosphohypotaurocyamine(2-). It is also related to or classified as phosphoramide.
The molecule <smiles>C[C@H]1[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)C(=C)N(C(=O)CC[C@@H](NC1=O)C(=O)O)C)C)CCCN=C(N)N)C(=O)O)C)CCCN=C(N)N)/C=C/C(=C/[C@H](C)[C@H](CC2=CC=CC=C2)OC)/C</smiles> is a microcystin consisting of D-alanyl, L-arginyl, (3S)-3-methyl-D-beta-aspartyl, L-arginyl, (2S,3S,4E,6E,8S,9S)-3-amino-4,5,6,7-tetradehydro-9-methoxy-2,6,8-trimethyl-10-phenyldecanoyl, D-gamma-glutamyl, and 2,3-didehydro-N-methylalanyl residues joined into a 25-membered macrocycle. It has a role as a xenobiotic, an environmental contaminant and a bacterial metabolite. It is an organic molecular entity and a microcystin.
The molecule <smiles>[C@]12(C(C=CC(=C1)C[C@@H]3NC[C@@H]([NH2+]C3)CC=4C=CC([C-]2C4)=O)=O)[H]</smiles> is this is the major tautomer at pH 7.3 of compound 13 of pmid:27690412. Its functional parent is herquline A(1+). It is also related to or classified as organic molecular entity.
The molecule <smiles>CCCCCC1C(O1)C(/C=C\\C/C=C\\C/C=C\\CCCC(=O)O)O</smiles> is an epoxy(hydroxy)icosatrienoic acid that is (5Z,8Z,11Z)-icosatrienoic acid having the epoxide group across positions 14-15 and the hydroxy substituent located at position 13. It is an epoxy(hydroxy)icosatrienoic acid and a secondary allylic alcohol. It is a conjugate acid of a 13-hydroxy-14,15-epoxy-(5Z,8Z,11Z)-icosatrienoate.
The molecule <smiles>CC(CC=1C=C2CCC3=C(C2=C(C1C(=O)O)O)C(=C4C(C=5C=CC=C(C5OC4=C3O)O[C@]6([C@]([C@@](C=C(C(=O)O)O6)([H])O)([H])O)[H])=O)O)=O</smiles> is chrexanthomycin A. It has the role of radical scavenger. It is also related to or classified as organic molecular entity.
The molecule <smiles>CN(C)[C@H]1[C@@H]2C[C@@H]3[C@@H](C4=C(C=CC(=C4C(=C3C(=O)[C@@]2(C(=C(C1=O)C(=O)N)O)O)O)O)Cl)O.Cl</smiles> is the hydrochloride salt of demeclocycline. A tetracycline antibiotic, it is used (mainly as the hydrochloride) for the treatment of Lyme disease, acne and bronchitis, as well as for hyponatraemia (low blood sodium concentration) due to the syndrome of inappropriate antidiuretic hormone (SIADH) where fluid restriction alone has been ineffective. It has a role as an antibacterial drug. It contains a demeclocycline.
The molecule <smiles>[O-]C(=O)CNC(=O)Cc1ccccc1</smiles> is A monocarboxylic acid anion obtained by removal of a proton from the carboxylic acid group of phenylacetylglycine. The major species of phenylacetylglycine at pH 7.3. It has the role of mouse metabolite. It has the role of human metabolite. It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>C(/C(=C/[P+](=O)O)/C(=O)O)C(=O)O</smiles> is a dicarboxylic acid that is succinic acid substituted at position 2 by a phosphinomethylidene group. It is a member of phosphinic acids and a dicarboxylic acid. It derives from a succinic acid. It is a conjugate acid of a 2-(phosphinatomethylidene)succinate(3-).
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)CC4=CC=CC=N4</smiles> is N-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[1-oxo-2-(2-pyridinyl)ethyl]-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>C[C@@H](C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](C)C(=O)N2CCC[C@H]2C(=O)N)NC(=O)/C=N/OCCO[C@@H]3[C@H]([C@@H]([C@H](O3)CO[C@@H]4[C@H]([C@@H]([C@H](O4)CO[C@@H]5[C@H]([C@@H]([C@H](O5)CO)O)O[C@H]6[C@H]([C@@H]([C@H](O6)CO)O)O)O[C@@H]7[C@H]([C@@H]([C@H](O7)CO)O)O[C@H]8[C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O</smiles> is a glycopeptide consisting of the Ara6 epitope attached to an Ala-Asn-Ser-Ser-Phe-Ala-Pro-NH2 heptapeptide via a [(2-hydroxyethoxy)imino]acetyl linker. It contains a beta-D-Araf-(1->2)-alpha-D-Araf-(1->5)-[beta-D-Araf-(1->2)-alpha-D-Araf-(1->3)]-alpha-D-Araf-(1->5)-alpha-D-Araf-yl group.
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)C3=NC=CN=C3)C)OC)C</smiles> is N-[(5R,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-[oxo(2-pyrazinyl)methyl]-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)OCC[C@H](N)C(O)=O</smiles> is the O-acetyl derivative of L-homoserine. It has the role of Saccharomyces cerevisiae metabolite. Its functional parent is L-homoserine.  It is also related to or classified as O-acetylhomoserine . It is also related to or classified as acetyl-amino acid.
The molecule <smiles>CC1=CC(=O)OC2=C1C=CC(=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O</smiles> is a beta-D-glucoside having a 4-methylumbelliferyl substituent at the anomeric position. It has a role as a chromogenic compound. It is a member of coumarins, a monosaccharide derivative and a beta-D-glucoside. It derives from a 4-methylumbelliferone.
The molecule <smiles>O=C1[C@]2(OC(=O)[C@@H](C2CC3C1CO[C@H]([C@H]3O)CCC(C)C)C(=O)CCCC)C</smiles> is Sorghumflavin A. It is also related to or classified as ketone . It is also related to or classified as carboxylic ester .
The molecule <smiles>CCCCCCCCCCCCCCCCCC[C@H](C)C[C@H](C)C(=O)O[C@H]1[C@@H]([C@H](O[C@@H]([C@@H]1OC(=O)CCCCCCCCCCCCCCC)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)OS(=O)(=O)O)CO)O</smiles> is a sulfoglycolipid in which alpha,alpha-trehalose, sulfated at the 2'-position, is acylated at the 2-position with palmitic acid, and at the 3-position with (2S,4S)-2,4-dimethyldocosanoic acid. It is a sulfoglycolipid and a polyacyl alpha,alpha-trehalose derivative. It derives from an alpha,alpha-trehalose.
The molecule <smiles>C=1C=C(OCCN[C@@H](CC2=CC=C(C(=C2)S(N)(=O)=O)OC)C)C(=CC1)OCC.Cl</smiles> is A hydrochloride resulting from the reaction of equimolar amounts of tamulosin and hydrogen chloride. It has the role of antineoplastic agent. It has the role of alpha-adrenergic antagonist. It is also related to or classified as hydrochloride.
The molecule <smiles>C[C@@H](C(=O)O)NC(=O)[C@H](CC1=CNC2=CC=CC=C21)N</smiles> is a dipeptide formed from L-tryptophan and L-alanine residues. It has a role as a metabolite. It derives from a L-tryptophan and a L-alanine.
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[C@H]4[C@@]3(CC[C@H](C4)O)C)OS(=O)(=O)[O-])C</smiles> is a steroid sulfate oxoanion obtained by deprotonation of the carboxylic acid and sulfate functions of glycochenodeoxycholic acid 7-sulfate. It is a steroid sulfate oxoanion and a glycochenodeoxycholic acid sulfate anion. It is a conjugate base of a glycochenodeoxycholic acid 7-sulfate.
The molecule <smiles>CC(C)CCCCC(=O)N[C@@H](CCNCS(O)(=O)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCNCS(O)(=O)=O)C(=O)N[C@H]1CCNC(=O)[C@@H](NC(=O)[C@H](CCNCS(O)(=O)=O)NC(=O)[C@H](CCNCS(O)(=O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCNCS(O)(=O)=O)NC1=O)[C@@H](C)O</smiles> is colistin B in which each of the primary amino groups is converted into the corresponding aminomethanesulfonic acid, commonly by the action of formaldehyde followed by sodium bisulfite. Its functional parent is colistin B. It is a conjugate acid of colistimethate B(5-). It is also related to or classified as peptide antibiotic, amino sulfonic acid, polymyxin.
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)CC4=NC=CS4</smiles> is N-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-thiazolylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-methylbenzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC[C@@H](C)CCCCC(=O)N[C@@H](CCNCS(O)(=O)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCNCS(O)(=O)=O)C(=O)N[C@H]1CCNC(=O)[C@@H](NC(=O)[C@H](CCNCS(O)(=O)=O)NC(=O)[C@H](CCNCS(O)(=O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCNCS(O)(=O)=O)NC1=O)[C@@H](C)O</smiles> is colistin A in which each of the primary amino groups is converted to the corresponding aminomethanesulfonic acid, commonly by the action of formaldehyde followed by sodium bisulfite. Its functional parent is colistin A. It is a conjugate acid of colistimethate A(5-). It is also related to or classified as peptide antibiotic, amino sulfonic acid, polymyxin.
The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)C(=O)CC3=CN=CC=C3</smiles> is N-[(5S,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-[1-oxo-2-(3-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>C[C@H]([C@@H](C(=O)N[C@@H](CO)C(=O)O)N)O</smiles> is a dipeptide formed from L-threonine and L-serine residues. It has a role as a metabolite. It derives from a L-threonine and a L-serine.
The molecule <smiles>C=1C=C(OCCN[C@H](CC2=CC=C(C(=C2)S(N)(=O)=O)OC)C)C(=CC1)OCC.Cl</smiles> is A hydrochloride resulting from the reaction of equimolar amounts of ent-tamulosin and hydrogen chloride. It is also related to or classified as hydrochloride.
The molecule <smiles>CCCCCCCCCCCCCC(C)C(C(=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 the 2-hydroxy-3-methylhexadecanoyl derivative of coenzyme A. It derives from a 2-hydroxy-3-methylhexadecanoic acid. It is a conjugate acid of a 2-hydroxy-3-methylhexadecanoyl-CoA(4-).
The molecule <smiles>CC[C@@H](C)CCCCC(=O)N[C@@H](CCNCS([O-])(=O)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCNCS([O-])(=O)=O)C(=O)N[C@H]1CCNC(=O)[C@@H](NC(=O)[C@H](CCNCS([O-])(=O)=O)NC(=O)[C@H](CCNCS([O-])(=O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCNCS([O-])(=O)=O)NC1=O)[C@@H](C)O</smiles> is the penta-anion resulting from the removal of protons from each of the sulfonic acid groups of colistimethate A. It is also related to or classified as organosulfonate oxoanion .
The molecule <smiles>O(C[C@H]1O[C@@H]([C@H]([C@H]([C@@H]1O)O)O)O[C@H]2[C@@H]([C@H]([C@@H](O[C@@H]2CO)OCCCCCCS)N)O)[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)COP(O)(OCCN)=O)O)O)O[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O</smiles> is A linear pentasaccharide derivative consisting of an alpha-D-mannose residue, a 6-O-[(2-aminoethoxy)(hydroxy)phosphoryl-alpha-D-mannose residue, two further alpha-D-mannose residues and one beta-D-glucosamine residue, linked sequentially (1->2), (1->2), (1->6) and (1->4), with the glucosamine residue linked glycosidically to a 6-sulfanylhexyl group. It is also related to or classified as glycoside . It is also related to or classified as pentasaccharide derivative.
The molecule <smiles>[B-]1(N2C(=CC=C2C3=CC=C(C=C3)OC)C=C4[N+]1=C(C(=C4C)CCC(=O)NCCCCCC(=O)ON5C(=O)CCC5=O)C)(F)F</smiles> is a BODIPY dye and a pyrrolidinone. It has a role as a fluorochrome. It derives from a 4,4-difluoro-4-bora-3a,4a-diaza-s-indacene.
The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)CC3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C)CC4CC4</smiles> is N-[(4R,7S,8R)-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]-2-phenylacetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1=CC=C(C=C1)CSCCC(CCCCC(=O)O)SCC2=CC=CC=C2</smiles> is devimistat. It has the role of antineoplastic agent. It has the role of EC 1.2.* (oxidoreductase acting on donor aldehyde/oxo group) inhibitor. It is also related to or classified as organic molecular entity.
The molecule <smiles>C=1C=C(OCCN[C@H](CC2=CC=C(C(=C2)S(N)(=O)=O)OC)C)C(=CC1)OCC</smiles> is A 5-(2-{[2-(2-ethoxyphenoxy)ethyl]amino}propyl)-2-methoxybenzenesulfonamide that has (S)-configuration. The enantiomer of tamsulosin. It is also related to or classified as 5-(2-{[2-(2-ethoxyphenoxy)ethyl]amino}propyl)-2-methoxybenzenesulfonamide .
The molecule <smiles>C1=CC(=O)NC=C1C(=O)CCC(=O)[O-]</smiles> is a 4-oxo monocarboxylic acid anion that is the conjugate base of 4-(6-hydroxypyridin-3-yl)-4-oxobutyric acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 4-(6-hydroxypyridin-3-yl)-4-oxobutyric acid.
The molecule <smiles>C[C@H](CC[C@H]([C@H]([C@H](CO)O)O)O)[C@H]1CC[C@]2([C@H]1CC[C@@]3([C@@H]2CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CCCC5(C)C)C)C)C)C</smiles> is a hopanoid that is bacteriohopane carrying four hydroxy substituents at positions 32, 33, 34 and 35. It has a role as a lipoxygenase inhibitor, a bacterial metabolite and an antimicrobial agent. It is a hopanoid and a tetrol.
The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC3CCCCC3)C(=O)N(C[C@H]1OC)C)C)C</smiles> is 1-cyclohexyl-3-[(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]urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1SCCCOCC1</smiles> is an oxathiocane in which the oxygen and sulfur atoms are at positions 1 and 5 respectively. It is also related to or classified as oxathiocane, aliphatic sulfide, cyclic ether.
The molecule <smiles>CC=CC1=CC=C(C=C1)[C@H]2[C@H]3CN(CC(=O)N3[C@@H]2CO)CC4=CC=C(C=C4)F</smiles> is LSM-38403. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)OC)O)O)O)O)O)O)O</smiles> is a flavanone glycoside that is hesperidin in which the hydroxy group at position 3' has been replaced by a methoxy group. It is a monohydroxyflavanone, a dimethoxyflavanone, a disaccharide derivative, a flavanone glycoside, a rutinoside, a member of 4'-methoxyflavanones and a member of 3'-methoxyflavanones. It derives from a hesperidin.
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@@H](C)CO)C)CN(C)C(=O)NC(C)C</smiles> is N-[(3S,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[oxo-(propan-2-ylamino)methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.