The molecule <smiles>[O-]C(=O)c1ccc(cc1)S([O-])(=O)=O</smiles> <smiles>[O-]C(=O)c1ccc(cc1)S([O-])(=O)=O</smiles> is A doubly-charged sulfonatobenzoate consisting of benzoate having a sufonato group at the 4-position. Its functional parent is benzoate . It is also related to or classified as sulfonatobenzoate .


The molecule <smiles>C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)NCCOCCOCCOCCOCCOCCOCCC(=O)NCCCO[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O[C@@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)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)O)N)O)N)O)N)O)N)NC(=O)N2</smiles> is a tetrasaccharide derivative in which alpha-D-galactosaminyl-(1->4)-alpha-D-galactosaminyl-(1->4)-alpha-D-galactosaminyl-(1->4)-alpha-D-galactosamine is linked glycosidically to biotin via a (21-oxo-3,6,9,12,15,18-hexaoxa-22-azapentacosan-1-yl)amino spacer. One of a set of synthesised biotinylated oligo-alpha-(1->4)-D-galactosamines comprising from two to six monosaccharide units, along with their N-acetylated derivatives (PMID:31913631), aimed at analysing the specificity of the antibody responses to a complex exopolysaccharide galactosaminogalactan found in Aspergillus fumigatus, the most important airborne human fungal pathogen in industrialized countries. It is a member of biotins and a tetrasaccharide derivative.


The molecule <smiles>[H][C@]12CC[C@@]34C[C@@H](CC[C@@]3([H])[C@]1(C)CCC[C@@]2(C)C([O-])=O)C(=C)C4</smiles> <smiles>[H][C@]12CC[C@@]34C[C@@H](CC[C@@]3([H])[C@]1(C)CCC[C@@]2(C)C([O-])=O)C(=C)C4</smiles> is A monocarboxylic acid anion that is the conjugate base of ent-kaur-16-en-19-oic acid, obtained by deprotonation of the carboxy group. It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>CC1=NC=C(C(=N1)N)CNC(=O)N(CCCl)N=O</smiles> is an organochlorine compound that is urea in which the two hydrogens on one of the amino groups are replaced by nitroso and 2-chloroethyl groups and one hydrogen from the other amino group is replaced by a 4-amino-2-methylpyrimidin-5-ylmethyl] group. An antineoplastic agent especially effective against malignant brain tumors. It has a role as an alkylating agent and an antineoplastic agent. It is an organochlorine compound, an aminopyrimidine and a member of N-nitrosoureas. It is a conjugate base of a nimustine(1+).


The molecule <smiles>O([C@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1NC(=O)C)CO)[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@@H]2C(O)=O)O</smiles> <smiles>O([C@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1NC(=O)C)CO)[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@@H]2C(O)=O)O</smiles> is an amino disaccharide consisting of 2-acetamido-2-deoxy-alpha-D-glucopyranose and-beta-D-glucopyranuronic acid residues joined in sequence by a (1->4) glycosidic bond. Its functional parent is beta-D-glucuronic acid . Its functional parent is N-acetyl-alpha-D-glucosamine . It is also related to or classified as acetamides , amino disaccharide , monocarboxylic acid .


The molecule <smiles>O[C@@H]1C[NH2+][C@@H](C1)C([O-])=O</smiles> <smiles>O[C@@H]1C[NH2+][C@@H](C1)C([O-])=O</smiles> is an amino acid zwitterion arising from transfer of a proton from the carboxy to the amino group cis-4-hydroxy-L-proline; major species at pH 7.3. It is also related to or classified as amino-acid zwitterion .


The molecule <smiles>O=C(CCC/C=C\C/C=C\C/C=C\C(C(C(CCCCC)O)O)O)[O-]</smiles> <smiles>O=C(CCC/C=C\C/C=C\C/C=C\C(C(C(CCCCC)O)O)O)[O-]</smiles> is A trihydroxyicosatrienoate that is the conjugate base of 13,14,15-trihydroxy-(5Z,8Z,11Z)-icosatrienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as trihydroxyicosatrienoate .


The molecule <smiles>C(/C=C(/CCC=C(C)C)\C)C/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\COP(O[C@@H]1O[C@@H]([C@H]([C@@H]([C@@H]1O)O)O)CO)(O)=O)/C)/C)/C)/C)/C)/C)/C)/C</smiles> <smiles>C(/C=C(/CCC=C(C)C)\C)C/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\COP(O[C@@H]1O[C@@H]([C@H]([C@@H]([C@@H]1O)O)O)CO)(O)=O)/C)/C)/C)/C)/C)/C)/C)/C</smiles> is A polyprenyl glycosyl phosphate that is 1-O-phosphono-beta-D-mannopyranose in which one of the hydroxy groups of the phosphate is substituted by a [(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-yl]oxy group. It is also related to or classified as polyprenyl glycosyl phosphate .


The molecule <smiles>O1C2=C(C(OC)=C(OC)C=C2)C(=O)C=C1C3=C(OC)C=CC=C3OC</smiles> <smiles>O1C2=C(C(OC)=C(OC)C=C2)C(=O)C=C1C3=C(OC)C=CC=C3OC</smiles> is Zapotin. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3CCCCC3)[C@@H](C)CO)C)CNC</smiles> <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3CCCCC3)[C@@H](C)CO)C)CNC</smiles> is 1-cyclohexyl-3-[(3R,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C/C=C(\\C)/C(=O)O[C@@H]1CC[C@@]([C@]2([C@H]1[C@@]([C@@H](C[C@@H]2OC(=O)C)C)(C)C[C@@H](C3=CC(=O)OC3)OC(=O)C)COC(=O)C)(CCl)O</smiles> is a diterpene lactone isolated from the whole plants of Ajuga ciliata. It has a role as a neuroprotective agent and a plant metabolite. It is a diterpene lactone, an acetate ester, a butenolide, a carbobicyclic compound, an organochlorine compound and a tertiary alcohol. It derives from a tiglic acid.


The molecule <smiles>CC(=O)N[C@@H](CCC(O)=O)C(O)=O</smiles> <smiles>CC(=O)N[C@@H](CCC(O)=O)C(O)=O</smiles> is an N-acyl-L-amino acid that is L-glutamic acid in which one of the amine hydrogens is substituted by an acetyl group. It has the role of Saccharomyces cerevisiae metabolite . It has the role of human metabolite . Its functional parent is L-glutamic acid . It is a conjugate acid of N-acetyl-L-glutamate(1-) . It is also related to or classified as N-acetyl-L-amino acid , N-acyl-L-glutamic acid .


The molecule <smiles>[Gd]</smiles> <smiles>[Gd]</smiles> is gadolinium atom. It is also related to or classified as lanthanoid atom  . It is also related to or classified as f-block element atom .


The molecule <smiles>[H][C@@]12CCC3=CC(=O)C=C[C@]3(C)[C@@]1([H])[C@@H](O)C[C@@]1(C)[C@@]2([H])C[C@H]2OC(C)(C)O[C@@]12C(=O)CO</smiles> <smiles>[H][C@@]12CCC3=CC(=O)C=C[C@]3(C)[C@@]1([H])[C@@H](O)C[C@@]1(C)[C@@]2([H])C[C@H]2OC(C)(C)O[C@@]12C(=O)CO</smiles> is triamcinolone acetonide with hydrogen instead of the fluorine substituent at position 9. A corticosteroid anti-inflammatory, it is used topically as a cream, ointment or lotion for the treatment of various skin disorders. It has the role of anti-inflammatory drug . It is also related to or classified as primary alpha-hydroxy ketone  .  It is also related to or classified as 11beta-hydroxy steroid  .    It is also related to or classified as 3-oxo-Delta(1),Delta(4)-steroid  . It is also related to or classified as 21-hydroxy steroid , 20-oxo steroid , corticosteroid , cyclic ketal .


The molecule <smiles>P(OC[C@@H](COC(CCCCCCCCCCCCCCCCC)=O)OC(CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)(=O)(O[C@H]1[C@@H]([C@H]([C@@H]([C@H]([C@H]1O)O)O)O)O)[O-]</smiles> <smiles>P(OC[C@@H](COC(CCCCCCCCCCCCCCCCC)=O)OC(CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)(=O)(O[C@H]1[C@@H]([C@H]([C@@H]([C@H]([C@H]1O)O)O)O)O)[O-]</smiles> is A 1-octadecanoyl-2-acyl-sn-glycero-3-phospho-1D-myo-inositol(1-) in which the 2-acyl group is specified as (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl (arachidonoyl). It is also related to or classified as 1-octadecanoyl-2-acyl-sn-glycero-3-phospho-1D-myo-inositol(1-)  . It is also related to or classified as phosphatidylinositol 38:4(1-)  . It is also related to or classified as 1-acyl-2-arachidonoyl-sn-glycero-3-phospho-1D-myo-inositol(1-)  .


The molecule <smiles>C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)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[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)C)C)O[C@]11CC[C@@](O1)(C)CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O</smiles> is a steroid saponin obtained from grain and leaves of oats (Avena sativa) that is nuatigenin in which the hydroxy group at position 26 is converted to its beta-D-glucoside and in which the hydroxy group at position 3 is converted into its methyl alpha-L-rhamnopyranosyl-(1->2)-[beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->4)]-beta-D-glucopyranoside derivative. It has a role as a metabolite. It is a hexacyclic triterpenoid, a tetrasaccharide derivative, a spiroketal, a steroid saponin and a beta-D-glucoside. It derives from a nuatigenin and an avenacoside A.


The molecule <smiles>Cl.CN(Cc1ccc(cc1)C(C)(C)C)Cc1cccc2ccccc12</smiles> <smiles>Cl.CN(Cc1ccc(cc1)C(C)(C)C)Cc1cccc2ccccc12</smiles> is the hydrochloride salt of butenafine. An inhibitor of squalene epoxidase, an enzyme responsible for the creation of sterols needed in fungal cell membranes, it is used for treatment of dermatological fungal infections. It has the role of EC 1.14.13.132 (squalene monooxygenase) inhibitor . It has the role of antifungal drug . It is also related to or classified as hydrochloride , ammonium salt .


The molecule <smiles>CCCCCCCCC</smiles> is a straight chain alkane composed of 9 carbon atoms. It has a role as a volatile oil component and a plant metabolite.


The molecule <smiles>O1[C@H]([C@H](O)[C@@H](O)[C@H]1OCC(O)CO)[C@H](O)CO</smiles> <smiles>O1[C@H]([C@H](O)[C@@H](O)[C@H]1OCC(O)CO)[C@H](O)CO</smiles> is A D-galactosylglycerol that is alpha-D-glucofuranose in which the hydrogen of the anomeric hydroxy group has been replaced by a 2,3-dihydroxypropyl group. It is also related to or classified as D-galactosylglycerol .


The molecule <smiles>O=C(CCC/C=C\C/C=C\C/C=C\C([C@@H]1[C@H](CCCCC)O1)O)[O-]</smiles> <smiles>O=C(CCC/C=C\C/C=C\C/C=C\C([C@@H]1[C@H](CCCCC)O1)O)[O-]</smiles> is A 13-hydroxy-14,15-epoxy-(5Z,8Z,11Z)-icosatrienoate that is the conjugate base of 13-hydroxy-(14R,15S)-epoxy-(5Z,8Z,11Z)-icosatrienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as 13-hydroxy-14,15-epoxy-(5Z,8Z,11Z)-icosatrienoate  .


The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)C(=O)N(C[C@H]1OC)C)C)C(=O)NC4=CC(=CC=C4)Cl</smiles> <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)C(=O)N(C[C@H]1OC)C)C)C(=O)NC4=CC(=CC=C4)Cl</smiles> is (5S,6R,9R)-N-(3-chlorophenyl)-14-[[[(3,5-dimethyl-4-isoxazolyl)amino]-oxomethyl]amino]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-8-carboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCOC(=O)C[C@@H](C)O</smiles> <smiles>CCOC(=O)C[C@@H](C)O</smiles> is ethyl (R)-3-hydroxybutanoate. Its functional parent is (R)-3-hydroxybutyric acid . It is also related to or classified as ethyl 3-hydroxybutyrate  .


The molecule <smiles>C1[C@H](O[C@H](S1)CO)N2C=CC(=NC2=O)N</smiles> is a monothioacetal that consists of cytosine having a (2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl moiety attached at position 1. An inhibitor of HIV-1 reverse transcriptase, it is used as an antiviral in the treatment of AIDS and hepatitis B. It has a role as a HIV-1 reverse transcriptase inhibitor, an antiviral drug, an anti-HBV agent, an allergen, a prodrug and an EC 2.7.7.49 (RNA-directed DNA polymerase) inhibitor. It is a monothioacetal, a primary alcohol, an oxacycle and a nucleoside analogue. It derives from a cytosine.


The molecule <smiles>CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCO</smiles> <smiles>CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCO</smiles> is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of 4-hydroxybutyryl-CoA; major species at pH 7.3. It is also related to or classified as acyl-CoA(4-)  .


The molecule <smiles>C[C@H]1CN[C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)F)C(=O)N(C[C@@H]1OC)C)C</smiles> <smiles>C[C@H]1CN[C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)F)C(=O)N(C[C@@H]1OC)C)C</smiles> is 4-fluoro-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]benzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>O=C1C(C2=CC=C(O)C=C2)=COC3=C1C=CC(=C3)O[C@@H]4OC(C(OC)[C@H]([C@@H]4O)O)CO</smiles> <smiles>O=C1C(C2=CC=C(O)C=C2)=COC3=C1C=CC(=C3)O[C@@H]4OC(C(OC)[C@H]([C@@H]4O)O)CO</smiles> is 7,4′-dihydroxyisoflavone-7-O-(4′′-O-methyl)-beta-D-glucopyranoside. It is also related to or classified as acrovestone  . It is also related to or classified as isoflavonoid .


The molecule <smiles>OC(=O)CNC(=O)\C=C\c1ccccc1</smiles> <smiles>OC(=O)CNC(=O)\C=C\c1ccccc1</smiles> is an N-acylglycine in which the acyl group is specified as (2E)-3-phenylprop-2-enoyl (cinnamoyl). It has the role of metabolite . It is a conjugate acid of N-cinnamoylglycinate . It is also related to or classified as N-acylglycine  .


The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)C(=O)NC3=CC4=C(C=C3)OCO4</smiles> <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)C(=O)NC3=CC4=C(C=C3)OCO4</smiles> is 3-(1,3-benzodioxol-5-yl)-1-[[(3S,9S,10S)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1C=CC(=CN1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])OP(=O)([O-])OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)OP(=O)([O-])[O-])O)O)O)C(=O)N</smiles> is an organophosphate oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of 6-hydro-beta-NADP; major species at pH 7.3. It is a conjugate base of a 6-hydro-beta-NADP.


The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@H](O)O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](OS(O)(=O)=O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@H](O)O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](OS(O)(=O)=O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A branched amino trisaccharide consisting of at the reducing end an N-acetyl-beta-D-glucosamine residue to which are linked alpha-L-fucosyl and N-acetyl-3-O-sulfo-beta-D-galactosaminyl residues via (1->3) and (1->4) glycosidic linkages respectively. It is also related to or classified as galactosamine oligosaccharide , glucosamine oligosaccharide , amino trisaccharide .


The molecule <smiles>CCC[C@@H](C)[C@@H]([C@H](C)[C@@H](C/C=C/C=C\\C(=O)N)O)OC(=O)/C=C/C1=CC=CC=C1</smiles> is a cinnamate ester obtained by the formal condensation of the carboxy group of trans-cinnamic acid with the 9-hydroxy group of 7,9-dihydroxy-8,10-dimethyltrideca-2,4-dienamide (the 4R,5S,6R,7R,9E,11Z stereoisomer). It is obtained from the fermentation broth of Bacillus sp.YL-03709B and exhibits antifungal activity. It has a role as a metabolite, an antimicrobial agent and an antifungal agent. It is an enamide, a secondary alcohol, a cinnamate ester and a primary carboxamide.


The molecule <smiles>O[C@]1([C@@H](OC)C(=O)NC2=C1C(O)=C(C=C2)/C=C/C(CCC3C(C)(C)O3)(C)O)C4=CC=C(OC)C=C4</smiles> <smiles>O[C@]1([C@@H](OC)C(=O)NC2=C1C(O)=C(C=C2)/C=C/C(CCC3C(C)(C)O3)(C)O)C4=CC=C(OC)C=C4</smiles> is [(1'E)-5'-(3',3'-dimethyloxiran-2'-yl)-3'-hydroxy-3'-methylpent-1'-en-1'-yl]-quinolinone B. Its functional parent is Quinolinone B . It is also related to or classified as quinolines .


The molecule <smiles>O(O)C(CCCCCCCC(O)=O)/C=C/C=C/CCCCC</smiles> <smiles>O(O)C(CCCCCCCC(O)=O)/C=C/C=C/CCCCC</smiles> is E,E-9-HpODE. It is also related to or classified as hydroperoxy polyunsaturated fatty acid  . It is also related to or classified as octadecadienoic acid .


The molecule <smiles>CCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> <smiles>CCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> is tetraanion of 3-oxodecanoyl-CoA arising from deprotonation of the phosphate and diphosphate functions; principal microspecies at pH 7.3. It is also related to or classified as acyl-CoA oxoanion .


The molecule <smiles>C[C@@H](CCCCN1C(=O)C2=C(N=CN2C)N(C1=O)C)O</smiles> is a 1-(5-hydroxyhexyl)-3,7-dimethyl-3,7-dihydro-1H-purine-2,6-dione that has (S)-configuration. It is the inactive optical enantiomer of (R)-lisofylline, an anti-inflammatory agent. It is an enantiomer of a (R)-lisofylline.


The molecule <smiles>CC(CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C)O</smiles> is an O-acylcarnitine having 3-hydroxybutyryl as the acyl substituent. It has a role as a metabolite. It is an O-acylcarnitine, an ammonium betaine and a carboxylic ester. It derives from a carnitine.


The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)Cl)[C@@H](C)CO)C)CN(C)C</smiles> <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)Cl)[C@@H](C)CO)C)CN(C)C</smiles> is 4-chloro-N-[(3S,9S,10R)-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]benzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(=O)N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@@H](CC(=O)N)C(=O)N[C@H](C(N1CCC[C@H]1C(=O)N[C@H](C(N[C@H](C(N[C@H](C(=O)N)CCCCN)=O)CCC(=O)N)=O)CCC(=O)N)=O)CC(C)C)=O)CCCNC(=N)N)=O)CC(C)C)=O)CCC(=O)O)=O)CCCNC(=N)N)CCCCN)=O)CC=2C=CC=CC2)=O)CCC(=O)N)=O)CCC(=O)N)=O)CCC(=O)O)=O)CCC(=O)N)([C@H](CCC(=O)N)NC(=O)C)=O</smiles> <smiles>C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(=O)N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@@H](CC(=O)N)C(=O)N[C@H](C(N1CCC[C@H]1C(=O)N[C@H](C(N[C@H](C(N[C@H](C(=O)N)CCCCN)=O)CCC(=O)N)=O)CCC(=O)N)=O)CC(C)C)=O)CCCNC(=N)N)=O)CC(C)C)=O)CCC(=O)O)=O)CCCNC(=N)N)CCCCN)=O)CC=2C=CC=CC2)=O)CCC(=O)N)=O)CCC(=O)N)=O)CCC(=O)O)=O)CCC(=O)N)([C@H](CCC(=O)N)NC(=O)C)=O</smiles> is A synthetic 17-mer oligopeptide derived from the Ara h2 protein comprising N(2)-acetyl-L-glutaminyl, L-glutaminyl, L-alpha-glutamyl, L-glutaminyl, L-glutaminyl, L-phenylalanyl, L-lysyl, L-arginyl, L-alpha-glutamyl, L-leucyl, L-arginyl, L-asparaginyl, L-leucyl, L-prolyl, L-glutaminyl, L-glutaminyl and L-lysinamide residues coupled in sequence. It is also related to or classified as oligopeptide  .


The molecule <smiles>O(C1=C(C(=CC(=C1C)O)[C@@H](O)C)COC)C</smiles> <smiles>O(C1=C(C(=CC(=C1C)O)[C@@H](O)C)COC)C</smiles> is Maristachone A. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .


The molecule <smiles>C=1(C=CC=CC1)/C=C/C(NCC([O-])=O)=O</smiles> <smiles>C=1(C=CC=CC1)/C=C/C(NCC([O-])=O)=O</smiles> is A monocarboxylic acid anion that is the conjugate base of N-cinnamoylglycine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has the role of metabolite . It is also related to or classified as monocarboxylic acid anion  . It is also related to or classified as N-acylglycinate  .


The molecule <smiles>C[C@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)NC(=O)C)O)NC(=O)C</smiles> is a UDP-amino sugar having 2,4-diacetamido-2,4,6-trideoxy-beta-L-altrose as the amino sugar component. It derives from a 2,4-diacetamido-2,4,6-trideoxy-beta-L-altrose. It is a conjugate acid of an UDP-2,4-diacetamido-2,4,6-trideoxy-beta-L-altrose(2-).


The molecule <smiles>C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc(O)c4C(=O)C[C@H](Oc4c3)c3ccc(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc(O)c4C(=O)C[C@H](Oc4c3)c3ccc(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O</smiles> is A disaccharide derivative that consists of eriodictyol substituted by a 6-O-(alpha-L-rhamnopyranosyl)-beta-D-glucopyranosyl moiety at position 7 via a glycosidic linkage. It has the role of antioxidant . Its functional parent is eriodictyol . It is also related to or classified as 4'-hydroxyflavanones  . It is also related to or classified as rutinoside  . It is also related to or classified as trihydroxyflavanone , 3'-hydroxyflavanones , disaccharide derivative , flavanone glycoside .


The molecule <smiles>CC(O)C1CCC(=CC1)C1CC=C(C)C1(C)C</smiles> <smiles>CC(O)C1CCC(=CC1)C1CC=C(C)C1(C)C</smiles> is 1-[4-(2,2,3-trimethylcyclopent-3-enyl)cyclohex-3-enyl]ethanol. It has the role of fragrance . It is also related to or classified as secondary alcohol  . It is also related to or classified as cyclohexenylalkanol  .


The molecule <smiles>N1(C=2C=CC=CC2)C(=O)N(\C(\SC1)=N\C(C)(C)C)C(C)C</smiles> <smiles>N1(C=2C=CC=CC2)C(=O)N(\C(\SC1)=N\C(C)(C)C)C(C)C</smiles> is A 2-(tert-butylimino)-5-phenyl-3-(propan-2-yl)-1,3,5-thiadiazinan-4-one in which the C=N double bond has Z configuration. It has the role of insecticide . It has the role of homopteran inhibitor of chitin biosynthesis . It is also related to or classified as 2-(tert-butylimino)-5-phenyl-3-(propan-2-yl)-1,3,5-thiadiazinan-4-one  .


The molecule <smiles>[Te-]</smiles> <smiles>[Te-]</smiles> is telluride(.1-). It is also related to or classified as elemental tellurium , inorganic radical anion .


The molecule <smiles>O[C@@H]1C=CC=C(CCC([O-])=O)[C@@H]1O</smiles> <smiles>O[C@@H]1C=CC=C(CCC([O-])=O)[C@@H]1O</smiles> is the anion resulting from the removal of a proton from the carboxylic acid group of 3-[(5R,6S)-5,6-dihydroxycyclohexa-1,3-dienyl]propanoic acid. It is also related to or classified as 3-(cis-5,6-dihydroxycyclohexa-1,3-dienyl)propanoate  .


The molecule <smiles>CC(C)CCCCCCCCC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC2=C3C=C4C=C2OC5=C(C=C(C=C5)[C@H]([C@H]6C(=O)N[C@@H](C7=C(C(=CC(=C7)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C9=C(C=CC(=C9)[C@H](C(=O)N6)NC(=O)[C@@H]4NC(=O)[C@@H]1C2=C(C(=CC(=C2)OC2=C(C=CC(=C2)[C@H](C(=O)N[C@H](CC2=CC=C(O3)C=C2)C(=O)N1)NC)O)O)Cl)O)C(=O)NCCCN(C)C)O)Cl)C(=O)O)O)O</smiles> is a semisynthetic glycopeptide used for the treatment of acute bacterial skin and skin structure infections caused or suspected to be caused by susceptible isolates of designated Gram-positive microorganisms including MRSA. It has a role as an antibacterial drug and an antimicrobial agent. It is a carbohydrate acid derivative, a monosaccharide derivative, a glycopeptide and a semisynthetic derivative.


The molecule <smiles>OCCNCCO</smiles> <smiles>OCCNCCO</smiles> is A member of the class of ethanolamines that is ethanolamine having a N-hydroxyethyl substituent. It has the role of human xenobiotic metabolite . Its functional parent is ethanolamine . It is also related to or classified as ethanolamines .


The molecule <smiles>CC1=CCC(C2=CCC(CC2)C(C)(C)O)C1(C)C</smiles> <smiles>CC1=CCC(C2=CCC(CC2)C(C)(C)O)C1(C)C</smiles> is 2-[4-(2,2,3-trimethylcyclopent-3-enyl)cyclohex-3-enyl]propan-2-ol. It is also related to or classified as tertiary alcohol  . It is also related to or classified as cyclohexenylalkanol  .


The molecule <smiles>C[NH+]1CCC[C@H]1c1ccc(O)nc1</smiles> <smiles>C[NH+]1CCC[C@H]1c1ccc(O)nc1</smiles> is the conjugate acid of (S)-6-hydroxynicotine; major species at pH 7.3. It is a conjugate acid of (S)-6-hydroxynicotine . It is also related to or classified as organic cation , ammonium ion derivative .


The molecule <smiles>CCOC(=O)C1CCN(CC1)C(=O)C(C)SC2=CC=C(C=C2)Cl</smiles> <smiles>CCOC(=O)C1CCN(CC1)C(=O)C(C)SC2=CC=C(C=C2)Cl</smiles> is 1-[2-[(4-chlorophenyl)thio]-1-oxopropyl]-4-piperidinecarboxylic acid ethyl ester.  It is also related to or classified as carboxylic acid  . It is also related to or classified as piperidines .


The molecule <smiles>CC1(C[C@H]2C=C([C@H]3[C@]2(C1)[C@@]4(CO4)C(=O)OC3)C(=O)[O-])C</smiles> is a monocarboxylic acid anion that is the conjugate base of pentalenolactone F, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a pentalenolactone F.


The molecule <smiles>C1CC2=C(C=CO2)C(=NOC(=O)C3=C(C=C(C=C3)Cl)Cl)C1</smiles> <smiles>C1CC2=C(C=CO2)C(=NOC(=O)C3=C(C=C(C=C3)Cl)Cl)C1</smiles> is 2,4-dichlorobenzoic acid (6,7-dihydro-5H-benzofuran-4-ylideneamino) ester. It is also related to or classified as organohalogen compound  . It is also related to or classified as carbonyl compound .


The molecule <smiles>O[C@H]1Cc2ccc(O)cc2O[C@@H]1c1ccc(O)c(O)c1</smiles> <smiles>O[C@H]1Cc2ccc(O)cc2O[C@@H]1c1ccc(O)c(O)c1</smiles> is A tetrahydroxyflavan that is (2S)-flavan substituted by hydroxy groups at positions 3, 7, 3' and 4'. It has the role of EC 3.2.1.20 (alpha-glucosidase) inhibitor . It has the role of plant metabolite . It is also related to or classified as catechin  . It is also related to or classified as tetrahydroxyflavan .


The molecule <smiles>C(CCCCCCC/C=C\CCCCCCCC)(=O)O[C@@H](COP(=O)([O-])[O-])CO/C=C\CCCCCCCCCCCCCCCC</smiles> <smiles>C(CCCCCCC/C=C\CCCCCCCC)(=O)O[C@@H](COP(=O)([O-])[O-])CO/C=C\CCCCCCCCCCCCCCCC</smiles> is A 1-(Z)-alk-1-enyl-2-acyl-sn-glycero-3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-[(1Z)-octadecenyl]-2-oleoyl-sn-glycero-3-phosphate; major species at pH 7.3. It is also related to or classified as 1-(Z)-alk-1-enyl-2-acyl-sn-glycero-3-phosphate(2-)  .


The molecule <smiles>O=C1N[C@@H](C(=O)N[C@@H]1C(O)C)CC=2C3=C(C=CC=C3)NC2</smiles> <smiles>O=C1N[C@@H](C(=O)N[C@@H]1C(O)C)CC=2C3=C(C=CC=C3)NC2</smiles> is Glioperazine C. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C(/C=C\C=C\C=C\[C@H]([C@@H](O)CCCC(=O)[O-])SC[C@H]([NH3+])C(=O)NCC(=O)[O-])CCCCCCC</smiles> <smiles>C(/C=C\C=C\C=C\[C@H]([C@@H](O)CCCC(=O)[O-])SC[C@H]([NH3+])C(=O)NCC(=O)[O-])CCCCCCC</smiles> is A leukotriene anion that is the conjugate base of leukotriene D3 obtained by deprotonation of the two carboxy groups and protonation of the cysteinyl alpha-amino group; major species at pH 7.3. It is also related to or classified as dicarboxylic acid monoanion , peptide anion , leukotriene anion .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])[O-])OC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC</smiles> is a 1-acyl-2-arachidonoyl-sn-glycerol 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-icosanoyl-2-arachidonoyl-sn-glycero-3-phosphate; major species at pH 7.3. It is a conjugate base of a 1-icosanoyl-2-arachidonoyl-sn-glycero-3-phosphate.


The molecule <smiles>C[NH2+][C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@H]1[C@@H](O[C@@H](C)[C@]1(O)C=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](NC(N)=[NH2+])[C@@H](O)[C@@H]1NC(N)=[NH2+]</smiles> <smiles>C[NH2+][C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@H]1[C@@H](O[C@@H](C)[C@]1(O)C=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](NC(N)=[NH2+])[C@@H](O)[C@@H]1NC(N)=[NH2+]</smiles> is trication of streptomycin arising from protonation of the guanidino and secondary amino groups. It is a conjugate acid of streptomycin . It is also related to or classified as guanidinium ion  .


The molecule <smiles>CC/C=C\\C[C@H]1[C@H](CCC1=O)CC(=O)N[C@@H]([C@@H](C)CC)C(=O)O</smiles> is an L-isoleucine derivative resulting from the formal condensation of the carboxy group of (+)-7-isojasmonic acid with the amino group of L-isoleucine. It has a role as a member of jasmonates and a plant metabolite. It is a L-isoleucine derivative, a N-acyl-L-alpha-amino acid and a fatty amide. It derives from a (+)-7-isojasmonic acid. It is a conjugate acid of a N-[(+)-7-isojasmonyl]-L-isoleucinate.


The molecule <smiles>COC1=CC(=C2C(=C1)OC(=C(C2=O)O)C3=CC(=C(C(=C3)OC)O)OC)O</smiles> is a trimethoxyflavone that is myricetin in which the hydroxy groups at position 7, 3' and 5' have been replaced by methoxy groups. It has a role as a plant metabolite. It is a trihydroxyflavone and a trimethoxyflavone. It derives from a myricetin.


The molecule <smiles>CC[C@H]1OC(=O)[C@@H]2CO[C@@]3(C[C@@](C)(OC)[C@@H](O)[C@H](C)O3)O[C@H]2[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O</smiles> <smiles>CC[C@H]1OC(=O)[C@@H]2CO[C@@]3(C[C@@](C)(OC)[C@@H](O)[C@H](C)O3)O[C@H]2[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O</smiles> is erythromycin E. Its functional parent is erythromycin A .  It is also related to or classified as ortho ester  . It is also related to or classified as erythromycin .


The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)S(=O)(=O)C3=C(ON=C3C)C</smiles> <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)S(=O)(=O)C3=C(ON=C3C)C</smiles> is N-[[(3R,9R,10S)-16-(dimethylamino)-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-9-yl]methyl]-N,3,5-trimethyl-4-isoxazolesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[NH3+]CCCC[C@H](NC(=O)[C@@H]([NH3+])CC([O-])=O)C([O-])=O</smiles> <smiles>[NH3+]CCCC[C@H](NC(=O)[C@@H]([NH3+])CC([O-])=O)C([O-])=O</smiles> is A dipeptide zwitterion resulting from transfer of protons from the carboxy groups to the amino groups of Asp-Lys; major species at pH 7.3. It is also related to or classified as dipeptide zwitterion  .


The molecule <smiles>O=C(CCC/C=C\C/C=C\C/C=C\[C@@H]([C@H]1[C@H](CCCCC)O1)O)[O-]</smiles> <smiles>O=C(CCC/C=C\C/C=C\C/C=C\[C@@H]([C@H]1[C@H](CCCCC)O1)O)[O-]</smiles> is A 13-hydroxy-14,15-epoxy-(5Z,8Z,11Z)-icosatrienoate that is the conjugate base of 13(S)-hydroxy-(14S,15S)-epoxy-(5Z,8Z,11Z)-icosatrienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as 13-hydroxy-14,15-epoxy-(5Z,8Z,11Z)-icosatrienoate  .


The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@@H](C)CO)C)CN(C)C(=O)C3CCCCC3</smiles> <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@@H](C)CO)C)CN(C)C(=O)C3CCCCC3</smiles> is N-[[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-16-(methanesulfonamido)-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylcyclohexanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@H](CC(=O)O[C@H](C)CC(=O)O[C@H](C)CC(=O)[O-])O</smiles> is a hydroxy monocarboxylic acid anion resulting from the deprotonation of the carboxy group of (3R)-3-{[(3R)-3-{[(3R)-3-hydroxybutanoyl]oxy}butanoyl]oxy}butanoic acid. It is a trimer of (3R)-hydroxybutanoate; major microspecies at pH 7.3. It derives from a (R)-3-hydroxybutyrate. It is a conjugate base of a (3R)-3-{[(3R)-3-{[(3R)-3-hydroxybutanoyl]oxy}butanoyl]oxy}butanoic acid.


The molecule <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@H](C)CO)C)CN(C)CC3=CC4=C(C=C3)OCO4</smiles> <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@H](C)CO)C)CN(C)CC3=CC4=C(C=C3)OCO4</smiles> is N-[(3S,9R,10R)-9-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-12-[(2R)-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]methanesulfonamide. 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](CCC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(O)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(N)=O</smiles> <smiles>CC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(O)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(N)=O</smiles> is A synthetic 17-mer oligopeptide derived from the Ara h2 protein comprising N-acetyl-L-alpha-glutamyl, L-arginyl, L-alpha-aspartyl, L-prolyl, L-tyrosyl, L-seryl, L-prolyl, L-seryl, L--glutaminyl, L-alpha-aspartyl, L-prolyl, L-tyrosyl, L-seryl, L-prolyl, L-seryl, L-glutaminyl and L-lysinamide residues coupled in sequence. It is also related to or classified as oligopeptide  .


The molecule <smiles>O=C1NC=2C(=O)C(=C(OC)C(C2[C@H](OC)C(=O)C[C@H](O)C)=O)C[C@H](C[C@H](OC)[C@H](O)[C@H](C=C([C@@H]([C@H](C=CC=C1C)OC)OC(=O)N)C)C)C</smiles> <smiles>O=C1NC=2C(=O)C(=C(OC)C(C2[C@H](OC)C(=O)C[C@H](O)C)=O)C[C@H](C[C@H](OC)[C@H](O)[C@H](C=C([C@@H]([C@H](C=CC=C1C)OC)OC(=O)N)C)C)C</smiles> is 19-[(1′ S,4′ R)-4′-hydroxy-1′-methoxy-2′-oxopentyl]geldanamycin. It is also related to or classified as keratan 6'-sulfate , azamacrocycle .


The molecule <smiles>CS(O)=O</smiles> <smiles>CS(O)=O</smiles> is an organosulfinic acid that is methane in which one of the hydrogens has been replaced by a sulfino group. It is a conjugate acid of methanesulfinate . It is also related to or classified as organosulfinic acid  .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\\CCCCCCCC</smiles> is a phosphatidylcholine 38:1 in which the acyl groups at positions 1 and 2 are eicosanoyl and (9Z)-octadecenoyl respectively. It derives from an icosanoic acid and an oleic 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=CC=C3)[C@H](C)CO)C)CN(C)S(=O)(=O)C</smiles> <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)S(=O)(=O)C</smiles> is N-[(3R,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(methylsulfonyl)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 .


The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](OC([C@@H]2O)O)COS(=O)(=O)O)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)OS(=O)(=O)O)O)O)O)O</smiles> is a trisaccharide derivative that consists of 6-sulfated D-glucose having an alpha-L-fucosyl residue attached at position 3 and a 3-sulfated beta-D-galactosyl residue attached at position 4. It has a role as an epitope. It is an oligosaccharide sulfate and a trisaccharide derivative.


The molecule <smiles>O([C@H]1[C@H](O)[C@H](OC(O)[C@@H]1O)CO)[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2NC(=O)C)CO</smiles> <smiles>O([C@H]1[C@H](O)[C@H](OC(O)[C@@H]1O)CO)[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2NC(=O)C)CO</smiles> is an amino disaccharide that is D-glucopyranose in which the hydroxy group at position 3 has been converted into the corresponding 2-acetamido-2-deoxy-alpha-D-glucopyranosyl derivative. Its functional parent is D-glucopyranose . Its functional parent is N-acetyl-alpha-D-glucosamine . It is also related to or classified as acetamides , amino disaccharide , glycosylglucose derivative .


The molecule <smiles>Nc1c(ncn1[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O)C([O-])=O</smiles> <smiles>Nc1c(ncn1[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O)C([O-])=O</smiles> is trianion of 5-amino-1-(5-phospho-D-ribosyl)imidazole-4-carboxylic acid. It has the role of Saccharomyces cerevisiae metabolite . It has the role of human metabolite . It is also related to or classified as imidazolyl carboxylic acid anion , organophosphate oxoanion .


The molecule <smiles>O=C(O)/C=C/C=C/[C@@H]1[C@@H](C(=C[C@H]2[C@H]1[C@H](C[C@@H](C2)O)C)C)C(=CCO)C</smiles> <smiles>O=C(O)/C=C/C=C/[C@@H]1[C@@H](C(=C[C@H]2[C@H]1[C@H](C[C@@H](C2)O)C)C)C(=CCO)C</smiles> is Carneic acid H. It is also related to or classified as medium-chain fatty acid  .


The molecule <smiles>CC(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N</smiles> <smiles>CC(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N</smiles> is (2S)-2-acetamido-3-(1H-indol-3-yl)propanamide. It is also related to or classified as primary carboxamide  . It is also related to or classified as secondary carboxamide  . It is also related to or classified as acetamides , L-tryptophan derivative .


The molecule <smiles>COC1[C@@H]([C@H](C([C@@H]([C@@H]1O)O)O)O)O</smiles> is the D-enantiomer of pinitol. It has a role as a member of compatible osmolytes. It derives from a 1D-chiro-inositol. It is an enantiomer of a L-pinitol.


The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)S(=O)(=O)C3=CC=C(C=C3)OC</smiles> <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)S(=O)(=O)C3=CC=C(C=C3)OC</smiles> is N-[[(3R,9R,10R)-16-(dimethylamino)-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-9-yl]methyl]-4-methoxy-N-methylbenzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>O=C1NC2=C(C(=O)C[C@H]3[C@]1([C@@]4([C@](O)([C@@]56O[C@@H]5[C@@H](O)[C@H](O[C@H]6CC4)C(=C)C)CC3)C)C)C=CC(=C2)C(C=C)(C)C</smiles> <smiles>O=C1NC2=C(C(=O)C[C@H]3[C@]1([C@@]4([C@](O)([C@@]56O[C@@H]5[C@@H](O)[C@H](O[C@H]6CC4)C(=C)C)CC3)C)C)C=CC(=C2)C(C=C)(C)C</smiles> is Sulpinine C. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)OC)[C@H](C)CO)C)CN(C)C</smiles> <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)OC)[C@H](C)CO)C)CN(C)C</smiles> is 1-[(3R,9R,10S)-9-[(dimethylamino)methyl]-12-[(2R)-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]-3-(4-methoxyphenyl)urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=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 40:7 in which the acyl groups at positions 1 and 2 are specified as (9Z)-octadecenoyl and (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl respectively. It has a role as a mouse metabolite. It derives from an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid and an oleic acid.


The molecule <smiles>CCCN(C)C[C@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CN(C=N3)C)O[C@@H](CCCCO1)C)[C@H](C)CO)C</smiles> <smiles>CCCN(C)C[C@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CN(C=N3)C)O[C@@H](CCCCO1)C)[C@H](C)CO)C</smiles> is N-[(3R,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-1-methyl-4-imidazolesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>COC1=CC(=CC(=C1O)OC)/C=C/C(=O)O[C@@H]2[C@H]([C@@H](CO[C@H]2O[C@@H]3[C@H]([C@@H]([C@H](O[C@H]3OC4=C(OC5=CC(=O)C=C(C5=C4)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)COC(=O)CC(=O)[O-])O)O)O)C7=CC(=C(C=C7)O)O)COC(=O)/C=C/C8=CC=C(C=C8)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)O)O</smiles> is a carbohydrate acid derivative anion obtained by deprotonation of the carboxy and 7-hydroxy groups of cyanidin 3-O-[6-O-(4-O-beta-D-glucosyl-p-coumaroyl)-2-O-(2-O-sinapoyl-beta-D-xylosyl)-beta-D-glucosyl]-5-O-(6-O-malonyl-beta-D-glucoside). It is a conjugate base of a cyanidin 3-O-[6-O-(4-O-beta-D-glucosyl-p-coumaroyl)-2-O-(2-O-sinapoyl-beta-D-xylosyl)-beta-D-glucosyl]-5-O-(6-O-malonyl-beta-D-glucoside).


The molecule <smiles>C1=CC=C2C(=C1)C(=CN2)CNC</smiles> <smiles>C1=CC=C2C(=C1)C(=CN2)CNC</smiles> is an aminoalkylindole that is indole carrying a methylaminomethyl substituent at postion 3. It has the role of plant metabolite . It is also related to or classified as aminoalkylindole , indole alkaloid , secondary amino compound .


The molecule <smiles>Cl[Sn-](Cl)Cl</smiles> <smiles>Cl[Sn-](Cl)Cl</smiles> is trichlorostannate(1-). It is also related to or classified as tin coordination entity , perchlorometallate anion .


The molecule <smiles>C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@@H]1CN(C)C(=O)NC4CCCCC4)[C@@H](C)CO</smiles> <smiles>C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@@H]1CN(C)C(=O)NC4CCCCC4)[C@@H](C)CO</smiles> is N-[(2S,3S)-2-[[[(cyclohexylamino)-oxomethyl]-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-(4-morpholinyl)propanamide. Its functional parent is beta-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>Cl.CCCCN1CCCC[C@H]1C(=O)Nc1c(C)cccc1C</smiles> <smiles>Cl.CCCCN1CCCC[C@H]1C(=O)Nc1c(C)cccc1C</smiles> is the monohydrochloride salt of levobupivacaine. It has the role of local anaesthetic . It has the role of EC 3.1.1.8 (cholinesterase) inhibitor . It has the role of adrenergic antagonist . It has the role of amphiphile . It has the role of EC 3.6.3.8 (Ca(2+)-transporting ATPase) inhibitor . It is also related to or classified as 1-butyl-N-(2,6-dimethylphenyl)piperidine-2-carboxamide hydrochloride  .


The molecule <smiles>CCOCC</smiles> <smiles>CCOCC</smiles> is an ether in which the oxygen atom is linked to two ethyl groups. It has the role of inhalation anaesthetic . It has the role of non-polar solvent . It has the role of refrigerant .  It is also related to or classified as ether  . It is also related to or classified as volatile organic compound .


The molecule <smiles>O[C@@H]1CO[C@@H](O)[C@H](O)[C@H]1O</smiles> <smiles>O[C@@H]1CO[C@@H](O)[C@H](O)[C@H]1O</smiles> is d-Xylopyranose in which the anomeric configuration is beta. It is also related to or classified as D-xylopyranose  .


The molecule <smiles>C1=CC(=C(C=C1CCN)OS(=O)(=O)O)O</smiles> is an aryl sulfate that is dopamine in which the phenolic hydrogen at position 3 has been replaced by a sulfo group. It has a role as a human blood serum metabolite and a human urinary metabolite. It is a member of phenols, a primary amino compound and an aryl sulfate. It derives from a dopamine. It is a tautomer of a dopamine 3-O-sulfate zwitterion.


The molecule <smiles>NC(=N)N[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](NC(N)=N)[C@@H]1O</smiles> <smiles>NC(=N)N[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](NC(N)=N)[C@@H]1O</smiles> is an amino cyclitol that is scyllo-inositol in which the hydroxy groups at positions 1 and 3 are replaced by guanidino groups. It has the role of metabolite . Its functional parent is scyllo-inositol . It is also related to or classified as guanidines , amino cyclitol .


The molecule <smiles>CCOC(=O)C1=C(C2=C(S1)N=C(NC2=O)CSCC(=O)OCC3=CC=C(O3)C(=O)OC)C</smiles> <smiles>CCOC(=O)C1=C(C2=C(S1)N=C(NC2=O)CSCC(=O)OCC3=CC=C(O3)C(=O)OC)C</smiles> is 2-[[[2-[(5-methoxycarbonyl-2-furanyl)methoxy]-2-oxoethyl]thio]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid ethyl ester. It is also related to or classified as organic heterobicyclic compound , organonitrogen heterocyclic compound , organosulfur heterocyclic compound .


The molecule <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@H](C)CO)C)CNC</smiles> <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@H](C)CO)C)CNC</smiles> is N-[(3S,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]methanesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>O=C1C2=C(O)C=C(C3=CC(O)=C4C(=O)C=5C6OC(=O)C[C@@H]6O[C@H](C5C(C4=C3)=O)C)C=C2C(=O)C7=C1[C@H](O)[C@H](CC(=O)OC)O[C@H]7C</smiles> <smiles>O=C1C2=C(O)C=C(C3=CC(O)=C4C(=O)C=5C6OC(=O)C[C@@H]6O[C@H](C5C(C4=C3)=O)C)C=C2C(=O)C7=C1[C@H](O)[C@H](CC(=O)OC)O[C@H]7C</smiles> is GTRI-BB. It is also related to or classified as lactone  . It is also related to or classified as lignan  .


The molecule <smiles>CC1=NC=C(C(=C1[O-])CO)C(=O)O</smiles> is a pyridoxate that is the conjugate base of 5-pyridoxic acid, obtained by deprotonation of the carboxy group. It derives from a nicotinate. It is a conjugate base of a 5-pyridoxic acid.


The molecule <smiles>CC(O)C1CCC=C(C1)C1CC=C(C)C1(C)C</smiles> <smiles>CC(O)C1CCC=C(C1)C1CC=C(C)C1(C)C</smiles> is 1-[3-(2,2,3-trimethylcyclopent-3-enyl)cyclohex-3-enyl]ethanol. It has the role of fragrance . It is also related to or classified as secondary alcohol  . It is also related to or classified as cyclohexenylalkanol  .


The molecule <smiles>[C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)NC(C)=O)OC[C@H]2O[C@H]([C@@H]([C@H]([C@@H]2O)O)NC(C)=O)OC[C@H]3O[C@H]([C@@H]([C@H]([C@@H]3O)O)NC(C)=O)OC[C@H]4O[C@H]([C@@H]([C@H]([C@@H]4O)O)NC(C)=O)OC[C@H]5O[C@H]([C@@H]([C@H]([C@@H]5O)O)NC(C)=O)OC[C@H]6O[C@H]([C@@H]([C@H]([C@@H]6O)O)NC(C)=O)OC[C@H]7O[C@H]([C@@H]([C@H]([C@@H]7O)O)NC(C)=O)OC[C@H]8O[C@H]([C@@H]([C@H]([C@@H]8O)O)NC(C)=O)OC[C@H]9O[C@H]([C@@H]([C@H]([C@@H]9O)O)NC(C)=O)O</smiles> <smiles>[C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)NC(C)=O)OC[C@H]2O[C@H]([C@@H]([C@H]([C@@H]2O)O)NC(C)=O)OC[C@H]3O[C@H]([C@@H]([C@H]([C@@H]3O)O)NC(C)=O)OC[C@H]4O[C@H]([C@@H]([C@H]([C@@H]4O)O)NC(C)=O)OC[C@H]5O[C@H]([C@@H]([C@H]([C@@H]5O)O)NC(C)=O)OC[C@H]6O[C@H]([C@@H]([C@H]([C@@H]6O)O)NC(C)=O)OC[C@H]7O[C@H]([C@@H]([C@H]([C@@H]7O)O)NC(C)=O)OC[C@H]8O[C@H]([C@@H]([C@H]([C@@H]8O)O)NC(C)=O)OC[C@H]9O[C@H]([C@@H]([C@H]([C@@H]9O)O)NC(C)=O)O</smiles> is an amino nonasaccharide consisting of nine (1->6)-linked N-acetyl-beta-D-glucosamine residues; a synthetic oligosaccharide version of  poly(N-acetyl-beta-D-glucosamine) (PNAG). It is also related to or classified as amino nonasaccharide .


The molecule <smiles>CC</smiles> <smiles>CC</smiles> is an alkane comprising of two carbon atoms. It has the role of plant metabolite . It has the role of refrigerant .  It is also related to or classified as alkane  . It is also related to or classified as gas molecular entity .


The molecule <smiles>[NH3+][C@@H](CC1(C=CC(O)C=C1)C([O-])=O)C([O-])=O</smiles> <smiles>[NH3+][C@@H](CC1(C=CC(O)C=C1)C([O-])=O)C([O-])=O</smiles> is conjugate base of L-arogenic acid arising from deprotonation of the two carboxy groups and protonation of the amino group; major species at pH 7.3. It is also related to or classified as dicarboxylic acid anion .


The molecule <smiles>C[C@@]1([C@@H](C2=CC3=NC(=CC4=C(C(=C([N-]4)C=C5[C@@]([C@@H](C(=N5)C=C1[N-]2)CCC(=O)[O-])(C)CC(=O)N)CC(=O)[O-])CCC(=O)[O-])C(=C3CC(=O)[O-])CCC(=O)[O-])CCC(=O)[O-])CC(=O)N.[Ni]</smiles> is a cyclic tetrapyrrole anion obtained by deprotonation of the carboxy groups of nickel-sirohydrochlorin a,c-diamide; major species at pH 7.3. It is a cyclic tetrapyrrole anion and a hexacarboxylic acid anion. It is a conjugate base of a nickel-sirohydrochlorin a,c-diamide.


The molecule <smiles>O[C@@H]1C=CC=C(CCC([O-])=O)[C@@H]1O</smiles> <smiles>O[C@@H]1C=CC=C(CCC([O-])=O)[C@@H]1O</smiles> is the anion resulting from the removal of a proton from the carboxylic acid group of 3-(cis-5,6-dihydroxycyclohexa-1,3-dienyl)propanoic acid. It is also related to or classified as cyclohexadienediol  . It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](O)C(=O)NO)C(C)(C)C</smiles> <smiles>CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](O)C(=O)NO)C(C)(C)C</smiles> is A secondary carboxamide resulting from the foraml condensation of the carboxy group of (2R)-2-[(1S)-1-hydroxy-2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoic acid with the alpha-amino group of N,3-dimethyl-L-valinamide. It has the role of antineoplastic agent . It has the role of matrix metalloproteinase inhibitor . It is also related to or classified as secondary carboxamide  . It is also related to or classified as hydroxamic acid .


The molecule <smiles>O[C@@H]1CO[C@@H](O)[C@H](O)[C@@H]1O</smiles> <smiles>O[C@@H]1CO[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A D-ribopyranose with a beta-configuration at the anomeric position. It is also related to or classified as D-ribopyranose  .


The molecule <smiles>CS(=N)(=O)CCC(N)C(O)=O</smiles> <smiles>CS(=N)(=O)CCC(N)C(O)=O</smiles> is A non-proteinogenic alpha-amino acid that is the sulfoximine derivative of methionine .  It is also related to or classified as sulfoximide  . It is also related to or classified as methionine derivative , non-proteinogenic alpha-amino acid .


The molecule <smiles>OC(=O)C(Cl)Cl</smiles> <smiles>OC(=O)C(Cl)Cl</smiles> is an organochlorine compound comprising acetic acid carrying two chloro substituents at the 2-position. It occurs in nature in seaweed, Asparagopsis taxiformis. It has the role of astringent . It has the role of marine metabolite . Its functional parent is acetic acid . It is a conjugate acid of dichloroacetate .  It is also related to or classified as organochlorine compound  . It is also related to or classified as monocarboxylic acid .


The molecule <smiles>C(OC[C@H](COC(CCCCCCC/C=C\CCCCCCCC)=O)O)CCCCCCC/C=C\CCCCCCCC</smiles> <smiles>C(OC[C@H](COC(CCCCCCC/C=C\CCCCCCCC)=O)O)CCCCCCC/C=C\CCCCCCCC</smiles> is A 1-alkyl-3-acyl-sn-glycerol that has octadec-9-en-1-yl as the alkyl group and octadec-9-enoyl as the acyl group. It is also related to or classified as 1-[(9Z)-octadecenyl]monooleoylglycerol  . It is also related to or classified as 1-(9Z-octadecyl)-3-oleoylglycerol  . It is also related to or classified as 1-alkyl-3-acyl-sn-glycerol  .


The molecule <smiles>C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=NC=CN=C3)O[C@H]1CN(C)CC4=CC(=C(C=C4)Cl)Cl)[C@@H](C)CO</smiles> <smiles>C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=NC=CN=C3)O[C@H]1CN(C)CC4=CC(=C(C=C4)Cl)Cl)[C@@H](C)CO</smiles> is N-[(2R,3R)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2-pyrazinecarboxamide. It is also related to or classified as secondary carboxamide  . It is also related to or classified as tertiary carboxamide  . It is also related to or classified as pyrazines .


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](OC([C@@H]2O)O)CO)O)COS(=O)(=O)O)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O</smiles> is an amino trisaccharide comprised of an N-acetylated glucosamine residue, sulfated on O-6, between two galactosyl residues. It is an intermediate in the keratan sulfate degradation pathway. It has a role as a mouse metabolite. It is an amino trisaccharide and an oligosaccharide sulfate.


The molecule <smiles>CCCN(C)C[C@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)N(C)C)O[C@@H](CCCCO1)C)[C@@H](C)CO)C</smiles> <smiles>CCCN(C)C[C@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)N(C)C)O[C@@H](CCCCO1)C)[C@@H](C)CO)C</smiles> is (3R,9R,10S)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C(CCCCCCCCCC)CCCCCCC(=O)O</smiles> <smiles>C(CCCCCCCCCC)CCCCCCC(=O)O</smiles> is A C18 straight-chain saturated fatty acid component of many animal and vegetable lipids. As well as in the diet, it is used in hardening soaps, softening plastics and in making cosmetics, candles and  plastics. It has the role of plant metabolite . It has the role of human metabolite . It has the role of Daphnia magna metabolite . It has the role of algal metabolite . It is a conjugate acid of octadecanoate . It is also related to or classified as long-chain fatty acid  . It is also related to or classified as straight-chain saturated fatty acid , saturated fatty acid .


The molecule <smiles>O=C1OC=2C3=C(O)C=C(O)C=C3C(C)=CC2C(=C1O)OC</smiles> <smiles>O=C1OC=2C3=C(O)C=C(O)C=C3C(C)=CC2C(=C1O)OC</smiles> is 3,8,10-trihydroxy-4-methoxy-6-methylbenzocoumarin. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>[C@@H]1([C@H]([C@@H]([C@@H]([C@@H](O1)C)O)O)O)OCCCCN</smiles> <smiles>[C@@H]1([C@H]([C@@H]([C@@H]([C@@H](O1)C)O)O)O)OCCCCN</smiles> is A glycoside that is alpha-L-fucose in which the hydrogen of the anomeric hydroxy group is replaced by a 4-aminobutyl group. A synthetic version of the alpha-fucosyl glycoside (AFG) epitope from the major peanut allergen glycoprotein Arachis hypogaea h2 (Ara-h2). It has the role of allergen . Its functional parent is alpha-L-fucose . It is also related to or classified as glycoside  .


The molecule <smiles>[C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2O)CO)O[C@@H]3[C@H]([C@@H](O[C@@H]([C@H]3O)CO)O[C@@H]4[C@H]([C@@H](O[C@@H]([C@H]4O)CO)O[C@@H]5[C@H]([C@@H](O[C@@H]([C@H]5O)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)O)O)O)O)O)O)O)O[C@@H]%10[C@H]([C@@H](O[C@@H]([C@H]%10O)CO)O[C@@H]%11[C@H]([C@@H](O[C@@H]([C@H]%11O)CO)O[C@@H]%12[C@H]([C@@H](O[C@@H]([C@H]%12O)CO)O[C@@H]%13[C@H]([C@@H](O[C@@H]([C@H]%13O)CO)O)O)O)O)O)O)O)O)O</smiles> <smiles>[C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2O)CO)O[C@@H]3[C@H]([C@@H](O[C@@H]([C@H]3O)CO)O[C@@H]4[C@H]([C@@H](O[C@@H]([C@H]4O)CO)O[C@@H]5[C@H]([C@@H](O[C@@H]([C@H]5O)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)O)O)O)O)O)O)O)O[C@@H]%10[C@H]([C@@H](O[C@@H]([C@H]%10O)CO)O[C@@H]%11[C@H]([C@@H](O[C@@H]([C@H]%11O)CO)O[C@@H]%12[C@H]([C@@H](O[C@@H]([C@H]%12O)CO)O[C@@H]%13[C@H]([C@@H](O[C@@H]([C@H]%13O)CO)O)O)O)O)O)O)O)O)O</smiles> is A branched beta-D-glucan that consists of a beta-1,3-linked nonaglucan backbone with a beta-1,6-glucotetraose branch at the 6-O-position of the nonaglucan central sugar unit. It is also related to or classified as beta-D-glucan  .


The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)N[C@H](C(=O)O)O</smiles> is an N-acyl-(2S)-hydroxyglycine resulting from the formal condensation of (9Z-octadecenoic acid (oleic acid) with the amino group of (2S)-hydroxyglycine. It derives from an oleic acid. It is a conjugate acid of a N-(9Z-octadecenoyl)-(2S)-hydroxyglycinate.


The molecule <smiles>C1CN(CC2=C1NC3=C2C=C(C=C3)F)CCCC4=CN=CC=C4.Cl</smiles> is a hydrochloride salt resulting from the reaction of equimolar amounts of gevotroline and hydrogen chloride. It has a role as an antipsychotic agent and a dopamine receptor D2 antagonist. It contains a gevotroline(1+).


The molecule <smiles>COc1cc2CC[NH+](C)[C@@H](Cc3ccc(O)c(O)c3)c2cc1O</smiles> <smiles>COc1cc2CC[NH+](C)[C@@H](Cc3ccc(O)c(O)c3)c2cc1O</smiles> is the conjugate acid of (S)-3'-hydroxy-N-methylcoclaurine; major species at pH 7.3. It is a conjugate acid of (S)-3'-hydroxy-N-methylcoclaurine . It is also related to or classified as organic cation , ammonium ion derivative .


The molecule <smiles>O=C1C2=C(OC(=C1)C)O[C@@H]3[C@@]4([C@H](C(C(=O)CC4)(C)C)CC[C@H]3C2)C</smiles> <smiles>O=C1C2=C(OC(=C1)C)O[C@@H]3[C@@]4([C@H](C(C(=O)CC4)(C)C)CC[C@H]3C2)C</smiles> is Penicillipyrone B. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@H]1CN(C)CC4=CC5=C(C=C4)OCO5)[C@@H](C)CO</smiles> <smiles>C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@H]1CN(C)CC4=CC5=C(C=C4)OCO5)[C@@H](C)CO</smiles> is N-[(2R,3S)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-(4-morpholinyl)propanamide. Its functional parent is beta-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>CCOC(=O)Nc1ccc2Sc3ccccc3N(C(=O)CCN3CCOCC3)c2c1</smiles> <smiles>CCOC(=O)Nc1ccc2Sc3ccccc3N(C(=O)CCN3CCOCC3)c2c1</smiles> is A phenothiazine substituted on the nitrogen by a 3-(morpholin-4-yl)propanoyl group, and at position 2 by an (ethoxycarbonyl)amino group. It has the role of anti-arrhythmia drug . It is also related to or classified as carbamate ester , phenothiazines , morpholines .


The molecule <smiles>N([C@H](C(=O)N[C@H](C(=O)O)CO)CCC(=O)N)C([C@H](CC(=O)O)NC([C@H](CCCNC(=N)N)N)=O)=O</smiles> <smiles>N([C@H](C(=O)N[C@H](C(=O)O)CO)CCC(=O)N)C([C@H](CC(=O)O)NC([C@H](CCCNC(=N)N)N)=O)=O</smiles> is Arg-Asp-Gln-Ser. Its functional parent is L-arginine . Its functional parent is L-aspartic acid . Its functional parent is L-serine . Its functional parent is L-glutamine . It is also related to or classified as tetrapeptide  .


The molecule <smiles>C[C@H](/C=C/C=C(/C)\\[C@H]1CN[C@@H]([C@H]1CC(=O)O)C(=O)O)C(=O)O</smiles> is an L-proline derivative produced by the diatomic algal genus of Pseudo-nitzschia and other related species that is L-proline substituted by a carboxymethyl group at position 3 and a 6-carboxyhepta-2,4-dien-2-yl group at position 4. It is an analogue of kainic acid and is the neurotoxin associated with amnesic shellfish poisoning (ASP). It has a role as a neurotoxin, a marine metabolite, a hapten and a neuromuscular agent. It is a pyrrolidinecarboxylic acid, a tricarboxylic acid, a L-proline derivative and a non-proteinogenic L-alpha-amino acid.


The molecule <smiles>O=C1C2=C(O)C3=C([C@H](O[C@@H]4O[C@@H]([C@@H](O[C@H]5O[C@H]([C@H](O[C@H]6O[C@H]([C@H](O)CC6)C)CC5)C)[C@@H](C4)N(C)C)C)[C@@](O[C@@H]7O[C@@H]([C@H](O)[C@@H](C7)N(C)C)C)(CC)CC3)C(=C2C(=O)C=8C1=C(O)C=CC8)O</smiles> <smiles>O=C1C2=C(O)C3=C([C@H](O[C@@H]4O[C@@H]([C@@H](O[C@H]5O[C@H]([C@H](O[C@H]6O[C@H]([C@H](O)CC6)C)CC5)C)[C@@H](C4)N(C)C)C)[C@@](O[C@@H]7O[C@@H]([C@H](O)[C@@H](C7)N(C)C)C)(CC)CC3)C(=C2C(=O)C=8C1=C(O)C=CC8)O</smiles> is Cytorhodin X. It is also related to or classified as quinone  . It is also related to or classified as tetracenes .


The molecule <smiles>CC1(C)CC(=O)CC(C)(C)N1[O]</smiles> <smiles>CC1(C)CC(=O)CC(C)(C)N1[O]</smiles> is A member of the class of aminoxyls that is TEMPO carrying an oxo group at position 4. It has the role of radical scavenger . Its functional parent is TEMPO . It is also related to or classified as aminoxyls , piperidones .


The molecule <smiles>CC1(C)CC(O)CC(C)(C)N1[O]</smiles> <smiles>CC1(C)CC(O)CC(C)(C)N1[O]</smiles> is A member of the class of aminoxyls that is TEMPO carrying a hydroxy substituent at position 4. It is a radical scavenger which exhibits anti-inflammatory and analgesic properties. It has the role of catalyst . It has the role of antineoplastic agent . It has the role of radical scavenger . It has the role of hepatoprotective agent . It has the role of neuroprotective agent . It has the role of anti-inflammatory agent . It has the role of apoptosis inducer . It has the role of nephroprotective agent . Its functional parent is TEMPO . It is also related to or classified as aminoxyls , hydroxypiperidine .


The molecule <smiles>[C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2O)CO)O[C@@H]3[C@H]([C@@H](O[C@@H]([C@H]3O)CO)O[C@@H]4[C@H]([C@@H](O[C@@H]([C@H]4O)CO)O[C@@H]5[C@H]([C@@H](O[C@@H]([C@H]5O)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)O)O)O)O)O)O)O)O[C@@H]%10[C@H]([C@@H](O[C@@H]([C@H]%10O)CO)O[C@@H]%11[C@H]([C@@H](O[C@@H]([C@H]%11O)CO)O[C@@H]%12[C@H]([C@@H](O[C@@H]([C@H]%12O)CO)O[C@@H]%13[C@H]([C@@H](O[C@@H]([C@H]%13O)CO)OCCN)O)O)O)O)O)O)O)O</smiles> <smiles>[C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2O)CO)O[C@@H]3[C@H]([C@@H](O[C@@H]([C@H]3O)CO)O[C@@H]4[C@H]([C@@H](O[C@@H]([C@H]4O)CO)O[C@@H]5[C@H]([C@@H](O[C@@H]([C@H]5O)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)O)O)O)O)O)O)O)O[C@@H]%10[C@H]([C@@H](O[C@@H]([C@H]%10O)CO)O[C@@H]%11[C@H]([C@@H](O[C@@H]([C@H]%11O)CO)O[C@@H]%12[C@H]([C@@H](O[C@@H]([C@H]%12O)CO)O[C@@H]%13[C@H]([C@@H](O[C@@H]([C@H]%13O)CO)OCCN)O)O)O)O)O)O)O)O</smiles> is A glycoside that consists of a beta-1,3-linked nonaglucan backbone with a beta-1,6-glucotetraose branch at the 6-O-position of the nonaglucan central sugar unit and with a 2-aminoethoxy moiety at the reducing-end anomeric centre. Its functional parent is beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-[beta-D-Glc-(1->6)-beta-D-Glc-(1->6)-beta-D-Glc-(1->6)-beta-D-Glc-(1->6)-beta-D-Glc-(1->6)]-beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-beta-D-Glc . It is also related to or classified as glycoside  . It is also related to or classified as oligosaccharide derivative .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](OC1O)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O</smiles> is an amino disaccharide that is 2-acetamido-2-deoxy-beta-D-glucopyranose in which the hydroxy group at position 6 has been converted into the corresponding beta-D-glucopyranoside. It is a member of acetamides, an amino disaccharide and a beta-D-glucoside. It derives from a N-acetyl-D-glucosamine.


The molecule <smiles>NS(=O)(=O)c1cc2c(cc1Cl)N=C(CSCc1ccccc1)NS2(=O)=O</smiles> <smiles>NS(=O)(=O)c1cc2c(cc1Cl)N=C(CSCc1ccccc1)NS2(=O)=O</smiles> is 7-Sulfamoyl-1,2,4-benzothiadiazine 1,1-dioxide in which the hydrogen at position 6 is substituted by chlorine and that at position 3 is substituted by a benzylsulfanylmethyl group. A diuretic, it is used to treat hypertension and edema. It has the role of diuretic . It has the role of antihypertensive agent . It is also related to or classified as sulfonamide  . It is also related to or classified as benzothiadiazine .


The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3CCCCC3)[C@H](C)CO)C)CN(C)C(=O)NC(C)C</smiles> <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3CCCCC3)[C@H](C)CO)C)CN(C)C(=O)NC(C)C</smiles> is 1-[[(3R,9S,10R)-16-[[(cyclohexylamino)-oxomethyl]amino]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-propan-2-ylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C(C(C(=O)O)N)[Se]</smiles> is an alpha-amino acid that consists of alanine where one of the methyl hydrogens is substituted with a seleno group. It has a role as a human metabolite. It contains a selanylmethyl group. It is a conjugate base of a selenocysteinium. It is a conjugate acid of a selenocysteinate(1-).


The molecule <smiles>O([C@@H]1[C@@]([C@@]2([C@](C3[C@@](CC2)([C@@]4(C(=C[C@H]3O)C(C(O[C@@H]5OC[C@@H](OC(=O)C)[C@H](O)[C@H]5O)CC4)(C)C)[H])C)(C1)C)C)([C@@H](CCC=C(C)C)C)[H])[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O)COC(=O)C</smiles> <smiles>O([C@@H]1[C@@]([C@@]2([C@](C3[C@@](CC2)([C@@]4(C(=C[C@H]3O)C(C(O[C@@H]5OC[C@@H](OC(=O)C)[C@H](O)[C@H]5O)CC4)(C)C)[H])C)(C1)C)C)([C@@H](CCC=C(C)C)C)[H])[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O)COC(=O)C</smiles> is Hebevinoside II.  It is also related to or classified as glycoside  . It is also related to or classified as cucurbitacin .


The molecule <smiles>[C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[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)O)O)O)O)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O[C@]8(O[C@]([C@@H]([C@@H](CO)O)O)([H])[C@H](NC(C)=O)[C@@H](O)C8)C(=O)O)O)O)NC(C)=O)O)O)O)O[C@H]9[C@@H]([C@H]([C@H]([C@H](O9)CO)O)O[C@]%10(O[C@]([C@@H]([C@@H](CO)O)O)([H])[C@H](NC(C)=O)[C@@H](O)C%10)C(=O)O)O)O)NC(C)=O)O[C@H]%11[C@H]([C@H](O[C@H]([C@@H]%11O)O[C@H]%12[C@@H]([C@H]([C@@H](O[C@@H]%12CO)OC[C@H]%13O[C@@H]([C@H]([C@@H]%13O[C@H]%14[C@@H]([C@H]([C@H]([C@H](O%14)CO)O)O[C@]%15(O[C@]([C@@H]([C@@H](CO)O)O)([H])[C@H](NC(C)=O)[C@@H](O)C%15)C(=O)O)O)O)C=O)O)O)CO)O</smiles> <smiles>[C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[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)O)O)O)O)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O[C@]8(O[C@]([C@@H]([C@@H](CO)O)O)([H])[C@H](NC(C)=O)[C@@H](O)C8)C(=O)O)O)O)NC(C)=O)O)O)O)O[C@H]9[C@@H]([C@H]([C@H]([C@H](O9)CO)O)O[C@]%10(O[C@]([C@@H]([C@@H](CO)O)O)([H])[C@H](NC(C)=O)[C@@H](O)C%10)C(=O)O)O)O)NC(C)=O)O[C@H]%11[C@H]([C@H](O[C@H]([C@@H]%11O)O[C@H]%12[C@@H]([C@H]([C@@H](O[C@@H]%12CO)OC[C@H]%13O[C@@H]([C@H]([C@@H]%13O[C@H]%14[C@@H]([C@H]([C@H]([C@H](O%14)CO)O)O[C@]%15(O[C@]([C@@H]([C@@H](CO)O)O)([H])[C@H](NC(C)=O)[C@@H](O)C%15)C(=O)O)O)O)C=O)O)O)CO)O</smiles> is A branched amino pentadecasaccharide comprising beta-D-galactosyl, beta-D-glucosyl and 2,5-anydro-D-mannose residues linked sequentially (1->4) and (1->6), to the galactosyl residue of which are linked (1->3) two units of beta-D-Gal-(1->4)-beta-D-Glc-(1->6)-[alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)]-beta-D-GlcNAc themselves linked (1->3). Obtained by depolymerisation of the group B Streptococcus (GBS) type III capsular polysaccharide during which process the 2,5-anhydro-D-mannose residue is formed from the original reducing-end N-acetyl-glucosaminyl residue (PMID:28439022). It is also related to or classified as amino oligosaccharide .


The molecule <smiles>Cl.CCCCN1CCCC[C@@H]1C(=O)Nc1c(C)cccc1C</smiles> <smiles>Cl.CCCCN1CCCC[C@@H]1C(=O)Nc1c(C)cccc1C</smiles> is the monohydrochloride salt of dextrobupivacaine. It is also related to or classified as 1-butyl-N-(2,6-dimethylphenyl)piperidine-2-carboxamide hydrochloride  .


The molecule <smiles>OS(O)(=O)=O.OS(O)(=O)=O.NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O)[C@H]2O)[C@H](N)[C@@H](O)[C@@H]1O</smiles> <smiles>OS(O)(=O)=O.OS(O)(=O)=O.NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O)[C@H]2O)[C@H](N)[C@@H](O)[C@@H]1O</smiles> is an aminoglycoside sulfate salt that is the sulfate salt of neamine; a component of neomycin sulfate. It is also related to or classified as aminoglycoside sulfate salt .


The molecule <smiles>C[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)O)O)NC(=O)C</smiles> is a dTDP-4-acetamido-4,6-dideoxy-D-glucose(2-) in which the anomeric centre of the pyranose fragment has alpha-configuration. It is a conjugate base of a dTDP-4-acetamido-4,6-dideoxy-alpha-D-glucose.


The molecule <smiles>Cl[C@H]1C(O[C@]2(C(=O)C=3C=C(O)C(=C(C3C(C2(C1)O)=O)O)C)CC4[C@@](O)(CC[C@@H](C4(C)C)Cl)C)(C)C</smiles> <smiles>Cl[C@H]1C(O[C@]2(C(=O)C=3C=C(O)C(=C(C3C(C2(C1)O)=O)O)C)CC4[C@@](O)(CC[C@@H](C4(C)C)Cl)C)(C)C</smiles> is (3R,10aR)-3-chloro-10a-[[(3S,6S)-3-chloro-6-hydroxy-2,2,6-trimethylcyclohexyl]methyl]-4a,6,8-trihydroxy-2,2,7-trimethyl-3,4-dihydrobenzo[g]chromene-5,10-dione. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)S(=O)(=O)C3=CC=C(C=C3)C</smiles> <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)S(=O)(=O)C3=CC=C(C=C3)C</smiles> is N-[[(3R,9R,10R)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N,4-dimethylbenzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C=1C=CC=C2C1C(=C(C(N2)=O)O)C=3C=CC=CC3</smiles> <smiles>C=1C=CC=C2C1C(=C(C(N2)=O)O)C=3C=CC=CC3</smiles> is A hydroxyquinolone that is 3-hydroxyuinolin-2(1H)-one which is substituted at position 4 by a phenyl groups. Isolated from the mycelium of several Penicillium species, it exhibits strong antibiotic activity against M. tuberculosis and also against B. subtilis, S. aureus and S. cerevisiae. It has the role of antibacterial agent . It has the role of marine metabolite . It has the role of Aspergillus metabolite . It has the role of Penicillium metabolite . It is a conjugate acid of viridicatin(1-) . It is also related to or classified as hydroxyquinoline .


The molecule <smiles>O=C1C2=C(O)C3=C(O[C@@H]4O[C@@H]([C@@H](OC)[C@@H]([C@H]4O)O)CO)C=C(O)C=C3C=C2O[C@H]([C@@H]1C)C</smiles> <smiles>O=C1C2=C(O)C3=C(O[C@@H]4O[C@@H]([C@@H](OC)[C@@H]([C@H]4O)O)CO)C=C(O)C=C3C=C2O[C@H]([C@@H]1C)C</smiles> is Indigotide B. It is also related to or classified as glycoside  . It is also related to or classified as benzochromenone .


The molecule <smiles>C(CCCCCCCCCC)CCCCCCC(=O)OC[C@H](COP(=O)(OCCN)O)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC</smiles> <smiles>C(CCCCCCCCCC)CCCCCCC(=O)OC[C@H](COP(=O)(OCCN)O)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC</smiles> is A 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the acyl groups at positions 1 and 2 are specified as stearoyl and linoleoyl respectively. Its functional parent is linoleic acid . Its functional parent is octadecanoic acid . It is also related to or classified as 1,2-diacyl-sn-glycero-3-phosphoethanolamine  .


The molecule <smiles>C(C(CO)(CO)N)O.C(C(CO)(CO)N)O.C(=C\\C(=O)O)\\C(=O)O</smiles> is a maleate salt resulting from the reaction of tris and maleic acid in the molar ratio tris:maleic acid = 2:1. It has a role as a buffer. It contains a member of Htris.


The molecule <smiles>[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])([C@@H](O)C[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@@H]1O[C@H](C)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](OC)[C@H]1O</smiles> <smiles>[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])([C@@H](O)C[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@@H]1O[C@H](C)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](OC)[C@H]1O</smiles> is digitalin. Its functional parent is gitoxigenin . It is also related to or classified as cardenolide glycoside .


The molecule <smiles>OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc4c([O-])cc(O)cc4[o+]c3-c3ccc(O)c(O)c3)[C@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc4c([O-])cc(O)cc4[o+]c3-c3ccc(O)c(O)c3)[C@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is an oxonium betaine obtained by deprotonation of the 5-hydroxy group of cyanidin 3-O-(6-O-glucosyl-2-O-xylosylgalactoside). It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is also related to or classified as oxonium betaine .


The molecule <smiles>CCCCC/C=C\\C/C=C\\C[C@H]([C@@H](C/C=C\\CCCC(=O)O)O)O</smiles> is a (5Z,11Z,14Z)-8,9-dihydroxyicosatrienoic acid in which the two stereocentres at positions 8 and 9 both have R-configuration. It derives from an arachidonic acid. It is a conjugate acid of a (5Z,8R,9R,11Z,14Z)-8,9-dihydroxyicosatrienoate. It is an enantiomer of a (5Z,8S,9S,11Z,14Z)-8,9-dihydroxyicosatrienoic acid.


The molecule <smiles>O=C(C1=CSC([C@H]2[C@H](NCC3CC3)C2)=C1)NC4CCOCC4.[H]Cl</smiles> <smiles>O=C(C1=CSC([C@H]2[C@H](NCC3CC3)C2)=C1)NC4CCOCC4.[H]Cl</smiles> is tAK-418 is a selective, orally active LSD1 (KDM1A) enzyme inhibitor. TAK-418 unlocks aberrant epigenetic machinery and improves autism symptoms in neurodevelopmental disorder models. It is also related to or classified as organic molecular entity .


The molecule <smiles>C1CCCOCC1</smiles> <smiles>C1CCCOCC1</smiles> is A saturated organic heteromonocyclic parent that is cycloheptane in which one of the methylene groups is replaced by oxygen. It is also related to or classified as saturated organic heteromonocyclic parent , cyclic ether .


The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@@H](C)CO)C)CNC</smiles> <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@@H](C)CO)C)CNC</smiles> is N-[(3R,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclohexanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>O(O)C(CCCCC)\C=C\C=C\CCCCCCCC(O)=O</smiles> <smiles>O(O)C(CCCCC)\C=C\C=C\CCCCCCCC(O)=O</smiles> is E,E-13-HpODE. It is also related to or classified as hydroperoxy polyunsaturated fatty acid  . It is also related to or classified as octadecadienoic acid .


The molecule <smiles>C(=O)([C@@H](N)C)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CCC(=O)N)CCC(=O)N)CCSC</smiles> <smiles>C(=O)([C@@H](N)C)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CCC(=O)N)CCC(=O)N)CCSC</smiles> is Ala-Met-Gln-Gln. Its functional parent is L-methionine . Its functional parent is L-alanine . Its functional parent is L-glutamine . It is also related to or classified as tetrapeptide  .


The molecule <smiles>C/C(=C/C[C@@H]1C(=C)CC[C@H]2[C@]1(CCCC2(C)C)C)/C=C</smiles> is a diterpene that consists of a labdane skeleton with double bonds at C-8(17), C-12(13) and C-14 (the Z-isomer) and inversion of stereochemistry at the 5, 9 and 10 positions. It derives from a hydride of a labdane.


The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)[C@@H](C)CO)C)CNC</smiles> <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)[C@@H](C)CO)C)CNC</smiles> is N-[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@H](CC([O-])=O)[NH2+]C(C(=O)[O-])O</smiles> <smiles>C[C@H](CC([O-])=O)[NH2+]C(C(=O)[O-])O</smiles> is (3R)-3-{[carboxy(hydroxy)methyl]amino}butanoic acid zwitterion(1-). It is also related to or classified as (3R)-3-{[carboxy(hydroxy)methyl]amino}fatty acid zwitterion(1-)  . It is also related to or classified as amino-acid zwitterion .


The molecule <smiles>O=C(N[C@H](C1=CC=CC=C1)CC(=O)O)/C=C/C=C/C=C/C</smiles> <smiles>O=C(N[C@H](C1=CC=CC=C1)CC(=O)O)/C=C/C=C/C=C/C</smiles> is Moiramide A. Its functional parent is beta-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>CN1C(=O)CC(=O)N(C2=C1C=CC(=C2)Cl)C3=CC=CC=C3</smiles> is 7-Chloro-1H-1,5-benzodiazepine-2,4(3H,5H)-dione in which the hydrogen attached to the nitrogen at position 1 is substituted by a methyl group, whilst that attached to the other nitrogen is substituted by a phenyl group. It is used for the short-term management of acute anxiety and as an adjunct in the treatment of epilepsy in association with other antiepileptics. It has a role as an anticonvulsant, an anxiolytic drug and a GABA modulator. It is a 1,4-benzodiazepinone and an organochlorine compound.


The molecule <smiles>C12=CC=CC=C1NC3=C2[C@]4([C@H]([C@](CC[C@@]4(C3(C)C)[H])(C)C=C)[N+]#[C-])[H]</smiles> <smiles>C12=CC=CC=C1NC3=C2[C@]4([C@H]([C@](CC[C@@]4(C3(C)C)[H])(C)C=C)[N+]#[C-])[H]</smiles> is A tetracyclic indole alkaloid that is produced by the Stigonematales genus of cyanobacteria. It has the role of bacterial metabolite .  It is also related to or classified as isocyanide  . It is also related to or classified as fischerindole alkaloid , organic heterotetracyclic compound .


The molecule <smiles>CC1CCCC(CCC(CCC(CCC1)C)C(C)C)C</smiles> is a 14-membered macrocyclic diterpene carrying an isopropyl group at C-1 and three symmetrically disposed methyl groups at C-4, -8 and -12.


The molecule <smiles>Cl[C@@]12C(=O)C3=C(O)C(=C(O)C=C3C([C@@]1(OC(C)(C)[C@@H](C2)Cl)CC4[C@@](O)(CC[C@@H](C4(C)C)Cl)C)=O)C</smiles> <smiles>Cl[C@@]12C(=O)C3=C(O)C(=C(O)C=C3C([C@@]1(OC(C)(C)[C@@H](C2)Cl)CC4[C@@](O)(CC[C@@H](C4(C)C)Cl)C)=O)C</smiles> is A80915C. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>C1CN1</smiles> <smiles>C1CN1</smiles> is aziridine. It has the role of alkylating agent . It is also related to or classified as aziridines , saturated organic heteromonocyclic parent , azacycloalkane .


The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@@H](C)CO)C)CN(C)CC3=CC4=C(C=C3)OCO4</smiles> <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@@H](C)CO)C)CN(C)CC3=CC4=C(C=C3)OCO4</smiles> is N-[(3R,9S,10R)-9-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]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]methanesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=NC=CN=C3)O[C@@H]1CNC)[C@H](C)CO</smiles> <smiles>C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=NC=CN=C3)O[C@@H]1CNC)[C@H](C)CO</smiles> is N-[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2-pyrazinecarboxamide. It is also related to or classified as secondary carboxamide  . It is also related to or classified as tertiary carboxamide  . It is also related to or classified as pyrazines .


The molecule <smiles>C(C1=C(C(=O)C=CO1)CC=O)CC</smiles> <smiles>C(C1=C(C(=O)C=CO1)CC=O)CC</smiles> is 2-(4-oxo-2-propyl-3-pyranyl)acetaldehyde.  It is also related to or classified as aldehyde  . It is also related to or classified as 4-pyranones .


The molecule <smiles>C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2C#C/C=C\\C#C[C@@]\\3([C@@H](C(=O)C(=C2/C3=C\\CSSSC)NC(=O)OC)O[C@H]4C[C@@H]([C@@H]([C@@H](O4)C)O)OC(=O)C5=CC(=C(C=C5NC(=O)C(=C)OC)OC)OC)O)O[C@H]6C[C@@H]([C@H](CO6)NC(C)C)OC)O)NO[C@H]7C[C@@H]([C@@H]([C@H](O7)C)SC)O</smiles> is a naturally occurring antibiotic and antitumor agent isolated from Actinomadura verrucosopora. Its chemical structure consists of a core bicyclo[7.3.1]tridecadiynene moiety containing a 1,5-diyn-3-ene as part of a ten-membered ring, a alpha,beta-unsaturated ketone with a bridgehead double bond and an attached allylic trisulfide. This ring system is attached at one end by a trisaccharide moiety and at the opposite end by a 2-deoxy-L-fucose-anthranilate moiety. The trisaccharide consists of a hydroxyamino sugar which is connected to a isopropylamino sugar through a glycosidic linkage and a thiomethyl sugar through an NH-O linkage. It has a role as an antineoplastic agent and an alkylating agent.


The molecule <smiles>CCC(C)[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C(C)O)C(=O)N2CCC[C@H]2C(=O)O)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC3=CC=C(C=C3)O)NC(=O)[C@H](CC4=CC=CC=C4)NC(=O)[C@H](CC5=CC=CC=C5)NC(=O)[C@H](CC6=CNC=N6)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]7CCCN7C(=O)[C@H](CC(=O)N)NC(=O)[C@H](CCC(=O)N)N</smiles> is a linear seventeen-membered polypeptide comprising the sequence Glu-Asn-Pro-Val-Val-His-Phe-Phe-Tyr-Asn-Ile-Val-Thr-Pro-Arg-Thr-Pro. Corresponds to the sequence of the myelin basic protein 83-99 (MBP83-99) immunodominant epitope with the lysyl residue at position 91 replaced by tyrosyl [MBP83-99(Y(91))]. It has a role as an epitope.


The molecule <smiles>[NH3+]CCCCC(=O)C([O-])=O</smiles> <smiles>[NH3+]CCCCC(=O)C([O-])=O</smiles> is zwitterionic form of 6-amino-2-oxohexanoic acid arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3. It is also related to or classified as amino-acid zwitterion .


The molecule <smiles>O=C(C1C(CC(=CC1C2=C(O)C=C(C=C2O)/C=C/C=3C(O)=CC(O)=C(O)C3)C)C4=C(O)C=C(O)C=C4)C5=C(OC6OC(C(O)C(O)C6O)C(O)=O)C(=C(O)C=C5)CC=C(C)C</smiles> <smiles>O=C(C1C(CC(=CC1C2=C(O)C=C(C=C2O)/C=C/C=3C(O)=CC(O)=C(O)C3)C)C4=C(O)C=C(O)C=C4)C5=C(OC6OC(C(O)C(O)C6O)C(O)=O)C(=C(O)C=C5)CC=C(C)C</smiles> is 6-[6-(2-{2,6-dihydroxy-4-[(E)-2-(2,4,5-trihydroxyphenyl)ethenyl]phenyl}-6-(2,4-dihydroxyphenyl)-4-methylcyclohex-3-ene-1-carbonyl)-3-hydroxy-2-(3-methylbut-2-en-1-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid. It is also related to or classified as glycoside  . It is also related to or classified as stilbenoid .


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</smiles> <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</smiles> is N-[(3S,9S,10S)-9-[(dimethylamino)methyl]-12-[(2R)-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]-4-pyridinecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>O=C(C1=C(O)C=C(OC)C(=C1)CO)/C=C/C=C/C</smiles> <smiles>O=C(C1=C(O)C=C(OC)C(=C1)CO)/C=C/C=C/C</smiles> is Scalbucillin B. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .


The molecule <smiles>C12=CC=CC3=C1C([C@@]4([C@](C2(C)C)([H])CC[C@@]([C@@H]4[N+]#[C-])(C)C=C)[H])=CN3</smiles> <smiles>C12=CC=CC3=C1C([C@@]4([C@](C2(C)C)([H])CC[C@@]([C@@H]4[N+]#[C-])(C)C=C)[H])=CN3</smiles> is A tetracyclic hapalindole that is hapalindole U in which the carbon bearing the vinyl group has S configuration instead of R. It is produced by the Stigonematales genus of cyanobacteria. It has the role of bacterial metabolite . It is also related to or classified as hapalindole  . It is also related to or classified as isocyanide  . It is also related to or classified as organic heterotetracyclic compound .


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)OC[C@@H]3[C@H]([C@@H]([C@@H]([C@H](O3)OC[C@@H]4[C@H]([C@@H]([C@@H]([C@H](O4)OC[C@@H]5[C@H]([C@@H]([C@@H]([C@H](O5)O)O)O)O)O)O)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O[C@@H]7[C@H]([C@@H]([C@H](O7)CO[C@@H]8[C@H]([C@@H]([C@H](O8)CO[C@@H]9[C@H]([C@@H]([C@H](O9)CO[C@@H]1[C@H]([C@@H]([C@H](O1)CO)O)O)O[C@@H]1[C@H]([C@@H]([C@H](O1)CO[C@@H]1[C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O</smiles> is an oligosaccharide that is a branched dodecasaccharide consisting of a block of six arabinofuranose residues linked to a block of six mannopyranose residues as shown in the structure.


The molecule <smiles>[H][C@](C)(CC)c1nc2c(CCCNC(N)=[NH2+])[nH]c(cn2c1=O)-c1c[nH]c2ccccc12</smiles> <smiles>[H][C@](C)(CC)c1nc2c(CCCNC(N)=[NH2+])[nH]c(cn2c1=O)-c1c[nH]c2ccccc12</smiles> is conjugate acid of Cypridina luciferin; major species at pH 7.3. It is a conjugate acid of Cypridina luciferin . It is also related to or classified as guanidinium ion  .


The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@H](O)O[C@H](COS(O)(=O)=O)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@H](O)O[C@H](COS(O)(=O)=O)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A branched amino trisaccharide consisting of at the reducing end an N-acetyl-6-sulfo-beta-D-galactosamine residue to which are linked alpha-L-fucosyl and N-acetyl-beta-D-galactosaminyl residues via (1->3) and (1->4) glycosidic linkages respectively. It is also related to or classified as galactosamine oligosaccharide , amino trisaccharide .


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]2O[C@@H]3[C@@H]([C@H](O[C@@H]([C@H]3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)[C@H](CO)O)O)O)[C@H](CO)O)O)O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)CO)O)O</smiles> is a branched amino pentasaccharide comprising an N-acetyl-D-glucosamine residue, two D-glucose residues and two L-glycero-D-manno-heptose residues, with linkages as shown.


The molecule <smiles>C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=NC=CN=C3)O[C@@H]1CNC)[C@@H](C)CO</smiles> <smiles>C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=NC=CN=C3)O[C@@H]1CNC)[C@@H](C)CO</smiles> is N-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2-pyrazinecarboxamide. It is also related to or classified as secondary carboxamide  . It is also related to or classified as tertiary carboxamide  . It is also related to or classified as pyrazines .


The molecule <smiles>[O-]C(=O)C(Cl)Cl</smiles> <smiles>[O-]C(=O)C(Cl)Cl</smiles> is A monocarboxylic acid anion that is the conjugate base of dichloroacetic acid. It has the role of geroprotector . Its functional parent is acetate . It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>C(C(NO)=O)[C@H](C(N[C@H](C(NC)=O)CC=1C=2C(NC1)=CC=CC2)=O)CC(C)C</smiles> <smiles>C(C(NO)=O)[C@H](C(N[C@H](C(NC)=O)CC=1C=2C(NC1)=CC=CC2)=O)CC(C)C</smiles> is an N-acyl-amino acid obtained by formal condensation of the carboxy group of (2R)-2-[2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoic acid with the amino group of N-methyl-L-tryptophanamide. A cell permeable broad-spectrum matrix metalloproteinase (MMP) inhibitor. It has the role of antibacterial agent . It has the role of antineoplastic agent . It has the role of neuroprotective agent . It has the role of anti-inflammatory agent . It has the role of EC 3.4.24.24 (gelatinase A) inhibitor . It is also related to or classified as hydroxamic acid , L-tryptophan derivative , N-acyl-amino acid .


The molecule <smiles>C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[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)O)O)O)CO)O)O)O)O)O)O</smiles> is a trisaccharide consisting of a beta-D-galactopyranose residue and two beta-D-glucopyranose residues joined in sequence by (1->2) and (1->6) glycosidic bonds. It derives from a beta-D-Glcp-(1->6)-beta-D-Glcp.


The molecule <smiles>C12=CC=CC3=C1C([C@]4([C@@](C2(C)C)([H])CC[C@]([C@@H]4[N+]#[C-])(C)C=C)[H])=CN3</smiles> <smiles>C12=CC=CC3=C1C([C@]4([C@@](C2(C)C)([H])CC[C@]([C@@H]4[N+]#[C-])(C)C=C)[H])=CN3</smiles> is A tetracyclic hapalindole alkaloid that is produced by the Stigonematales genus of cyanobacteria. It has the role of bacterial metabolite . It is also related to or classified as hapalindole  . It is also related to or classified as isocyanide  . It is also related to or classified as organic heterotetracyclic compound .


The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)CC3=CC=CC=C3</smiles> <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)CC3=CC=CC=C3</smiles> is (3R,9R,10R)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(phenylmethyl)amino]methyl]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one. 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)N(C2=O)C)CO</smiles> <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)N(C2=O)C)CO</smiles> is Vertihemiptellide A. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)C(=O)NC3=CC=CC=C3</smiles> <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)C(=O)NC3=CC=CC=C3</smiles> is 1-[[(3S,9R,10S)-16-(dimethylamino)-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-9-yl]methyl]-1-methyl-3-phenylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2OP(=O)([O-])[O-])CCC4=C3C=CC(=C4)OC(=O)N(CCCl)CCCl</smiles> is a steroid phosphate oxoanion which is the dianion obtained by deprotonation of the phosphate OH groups of estramustine phosphate. It is a conjugate base of an estramustine phosphate.


The molecule <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC=2C=C3OC(=C(O)C(=O)C3=C(O)C2)C4=CC(O)=C(O)C=C4)COC(=O)/C(/C)=C/C</smiles> <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC=2C=C3OC(=C(O)C(=O)C3=C(O)C2)C4=CC(O)=C(O)C=C4)COC(=O)/C(/C)=C/C</smiles> is Quercetin 7-(6''-tiglylglucoside). It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>CC1(C)CC(CC(C)(C)N1[O])C(O)=O</smiles> <smiles>CC1(C)CC(CC(C)(C)N1[O])C(O)=O</smiles> is A member of the class of aminoxyls that is TEMPO carrying a carboxy group at position 4. It has the role of spin label . It has the role of MRI contrast agent . It has the role of radical scavenger . Its functional parent is TEMPO . It is also related to or classified as piperidinemonocarboxylic acid , aminoxyls .


The molecule <smiles>CC([C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C)O)O</smiles> is a C21-steroid that is pregnane which contains a double bond between positions 4 and 5 and is substituted by an oxo group at position 3 and by hydroxy groups at the 17alpha and 20 positions. It is a C21-steroid, a 3-oxo-Delta(4) steroid, a 17alpha-hydroxy steroid and a 20-hydroxy steroid. It derives from a hydride of a pregnane.


The molecule <smiles>[Na+].[Na+].CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O</smiles> <smiles>[Na+].[Na+].CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O</smiles> is an organic sodium salt that is the disodium salt of methotrexate. It has the role of EC 1.5.1.3 (dihydrofolate reductase) inhibitor . It is also related to or classified as organic sodium salt .


The molecule <smiles>O1[C@H]([C@H](O)[C@@H](O)[C@H]1O)[C@@H](O)CO</smiles> <smiles>O1[C@H]([C@H](O)[C@@H](O)[C@H]1O)[C@@H](O)CO</smiles> is an L-altrofuranose that has beta configuration at the anomeric position. It is also related to or classified as L-altrofuranose  .


The molecule <smiles>C1=CC(=CC=C1N2C(=C(C(=NC2=O)CN3C=NC=N3)C#N)N)Cl</smiles> <smiles>C1=CC(=CC=C1N2C(=C(C(=NC2=O)CN3C=NC=N3)C#N)N)Cl</smiles> is 6-amino-1-(4-chlorophenyl)-2-oxo-4-(1,2,4-triazol-1-ylmethyl)-5-pyrimidinecarbonitrile. It is also related to or classified as nitrile  . It is also related to or classified as triazoles , pyrimidone , monochlorobenzenes .


The molecule <smiles>[H][Tl]([H])[H]</smiles> <smiles>[H][Tl]([H])[H]</smiles> is thallane. It is also related to or classified as thallium molecular entity , mononuclear parent hydride .


The molecule <smiles>O([C@@H]1O[C@@H]([C@H](O)[C@H](O)[C@H]1O)CO)C2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO</smiles> <smiles>O([C@@H]1O[C@@H]([C@H](O)[C@H](O)[C@H]1O)CO)C2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO</smiles> is A glycosyl glycoside consisting of beta-D-galactopyranose and D-galactopyranose residues joined by a (1->1) glycosidic bond. Its functional parent is beta-D-galactose . Its functional parent is D-galactopyranose . It is also related to or classified as partially-defined glycan , glycosyl glycoside .


The molecule <smiles>NC=1C=C(Cl)N=C(N)N1</smiles> <smiles>NC=1C=C(Cl)N=C(N)N1</smiles> is 6-chloro-2,4-pyrimidinediamine. It is also related to or classified as organohalogen compound  . It is also related to or classified as pyrimidines .


The molecule <smiles>CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)C4=CC=C(C=C4)F)O</smiles> is a fluorobenzoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 4-fluorobenzoic acid. It derives from a benzoyl-CoA and a 4-fluorobenzoic acid.


The molecule <smiles>CCCCC1=C(C2=C(C=CC(=C2)Br)N=C1C)SCCC#N</smiles> <smiles>CCCCC1=C(C2=C(C=CC(=C2)Br)N=C1C)SCCC#N</smiles> is 3-[(6-bromo-3-butyl-2-methyl-4-quinolinyl)thio]propanenitrile. It is also related to or classified as organohalogen compound  . It is also related to or classified as quinolines .


The molecule <smiles>C1(O)=C(C)C(=C(O)C2=CC=CC=C12)C/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C</smiles> <smiles>C1(O)=C(C)C(=C(O)C2=CC=CC=C12)C/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C</smiles> is A menaquinol whose structure comprises a 2-methylbenzohydroquinone nucleus and a side chain of four isoprenoid units. It is also related to or classified as menaquinol  .


The molecule <smiles>O=C1C=C2[C@@]3(CC[C@]4([C@H]2CC[C@@H]5[C@@]4(C=6NC=7C=CC(=CC7C6C5)C(C=C)(C)C)C)C)O[C@@H]1C(O3)(C)C</smiles> <smiles>O=C1C=C2[C@@]3(CC[C@]4([C@H]2CC[C@@H]5[C@@]4(C=6NC=7C=CC(=CC7C6C5)C(C=C)(C)C)C)C)O[C@@H]1C(O3)(C)C</smiles> is (2R,4bR,6aS,12bS,12cS,14aS)-4b-deoxy-beta-aflatrem. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>C(=C\[N+]#[C-])\C1(C/C=C(/CCC=C(C)C)\C)C=NC=2C1=CC=CC2</smiles> <smiles>C(=C\[N+]#[C-])\C1(C/C=C(/CCC=C(C)C)\C)C=NC=2C1=CC=CC2</smiles> is A member of the class of indoles in which the hydrogens at position 3 of 3H-indole have been replaced by 2-isocyanovinyl and geranyl groups. Its functional parent is 3H-indole .  It is also related to or classified as isocyanide  . It is also related to or classified as indoles , olefinic compound .


The molecule <smiles>C(CCCCCCCCCC)CCCCCCC(=O)OC[C@H](COP(=O)(OCC[NH3+])[O-])OC(=O)CCCCCCC/C=C\C/C=C\CCCCC</smiles> <smiles>C(CCCCCCCCCC)CCCCCCC(=O)OC[C@H](COP(=O)(OCC[NH3+])[O-])OC(=O)CCCCCCC/C=C\C/C=C\CCCCC</smiles> is A phosphatidylethanolamine 36:2 zwitterion in which the acyl groups at positions 1 and 2 are specified as stearoyl and linoleoyl respectively. It is also related to or classified as 1-stearoyl-2-acyl-sn-glycero-3-phosphoethanolamine zwitterion  . It is also related to or classified as phosphatidylethanolamine 36:2 zwitterion  . It is also related to or classified as 1-acyl-2-linoleoyl-sn-glycero-3-phosphoethanolamine zwitterion  .


The molecule <smiles>C1C(CNC1C(=O)O)O</smiles> is a monohydroxyproline where the hydroxy group is located at the 4-position. It is found in fibrillar collagen. It has a role as a human metabolite. It is a conjugate acid of a 4-hydroxyprolinate. It is a tautomer of a 4-hydroxyproline zwitterion.


The molecule <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@@H](C)CO)C)CN(C)CC3=CC=C(C=C3)OC</smiles> <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@@H](C)CO)C)CN(C)CC3=CC=C(C=C3)OC</smiles> is N-[(3S,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]methanesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCC[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 that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (R)-3-hydroxyhexacosanoic acid [(R)-3-hydroxycerotic acid]. It is a (R)-3-hydroxyacyl-CoA, a 3-hydroxy fatty acyl-CoA and a very long-chain fatty acyl-CoA. It derives from a hexacosanoic acid. It is a conjugate acid of a (R)-3-hydroxyhexacosanoyl-CoA(4-).


The molecule <smiles>OS(O)(=O)=O.NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@@H](CN)[C@@H](O)[C@H](O)[C@H]3N)[C@H]2O)[C@H](N)[C@@H](O)[C@@H]1O</smiles> <smiles>OS(O)(=O)=O.NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@@H](CN)[C@@H](O)[C@H](O)[C@H]3N)[C@H]2O)[C@H](N)[C@@H](O)[C@@H]1O</smiles> is the aminoglycoside sulfate salt that is the sulfate salt of neomycin B; a component of neomycin sulfate. It is also related to or classified as aminoglycoside sulfate salt .


The molecule <smiles>O[C@]12[C@@]([C@@]3([C@@](CC1)(CC4=C3NC=5C4=CC=CC5)[H])C)(CC[C@@]6(O[C@@](C(=O)C=C26)(C(OC(=O)C)(C)C)[H])[H])C</smiles> <smiles>O[C@]12[C@@]([C@@]3([C@@](CC1)(CC4=C3NC=5C4=CC=CC5)[H])C)(CC[C@@]6(O[C@@](C(=O)C=C26)(C(OC(=O)C)(C)C)[H])[H])C</smiles> is 1'-O-Acetylpaxilline. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>CO[C@@H]1C[C@]23N(CC=C2C=C1)CCC1=C3CC(=O)OC1</smiles> <smiles>CO[C@@H]1C[C@]23N(CC=C2C=C1)CCC1=C3CC(=O)OC1</smiles> is an organic heterotetracyclic indole alkaloid isolated from the seeds and other parts of Erythrina species. It differs from the alpha isomer in having the double bond of the dihydropyranone ring located beta,gamma- to the lactone carbonyl group instead of alpha,beta-. It has the role of muscle relaxant . It has the role of plant metabolite . It is also related to or classified as delta-lactone  . It is also related to or classified as organic heterotetracyclic compound , indole alkaloid , tertiary amino compound .


The molecule <smiles>[C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O[C@]5(O[C@]([C@@H]([C@@H](CO)O)O)([H])[C@H](NC(C)=O)[C@@H](O)C5)C(=O)O)O)O)NC(C)=O)O[C@H]6[C@H]([C@H](O[C@H]([C@@H]6O)O[C@H]7[C@@H]([C@H]([C@@H](O[C@@H]7CO)OC[C@H]8O[C@@H]([C@H]([C@@H]8O[C@H]9[C@@H]([C@H]([C@H]([C@H](O9)CO)O)O[C@]%10(O[C@]([C@@H]([C@@H](CO)O)O)([H])[C@H](NC(C)=O)[C@@H](O)C%10)C(=O)O)O)O)C=O)O)O)CO)O</smiles> <smiles>[C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O[C@]5(O[C@]([C@@H]([C@@H](CO)O)O)([H])[C@H](NC(C)=O)[C@@H](O)C5)C(=O)O)O)O)NC(C)=O)O[C@H]6[C@H]([C@H](O[C@H]([C@@H]6O)O[C@H]7[C@@H]([C@H]([C@@H](O[C@@H]7CO)OC[C@H]8O[C@@H]([C@H]([C@@H]8O[C@H]9[C@@H]([C@H]([C@H]([C@H](O9)CO)O)O[C@]%10(O[C@]([C@@H]([C@@H](CO)O)O)([H])[C@H](NC(C)=O)[C@@H](O)C%10)C(=O)O)O)O)C=O)O)O)CO)O</smiles> is A branched amino decasaccharide comprising a sequence of alpha-sialyl, beta-D-galactosyl, N-acetyl-beta-D-glucosaminyl, beta-D-galactosyl, beta-D-glucosyl and 2,5-anydro-D-mannose residues linked sequentially (2->3), (1->4), (1->3), (1->4) and (1->6), to the N-acetyl-glucosaminyl residue of which is linked also (1->6) an alpha-sialyl-(2->3)-beta-D-galactosyl disaccharide unit, while to the 2,5-anhydro-D-mannose residue at the reducing end is also linked (1->4) a further alpha-sialyl(2->3)-beta-D-galactosyl disaccharide unit. Obtained by depolymerisation of the group B Streptococcus (GBS) type III capsular polysaccharide during which process the 2,5-anhydro-D-mannose residue is formed from a the original reducing-end N-acetyl-glucosaminyl residue (PMID:28439022). It has the role of epitope . It is also related to or classified as amino decasaccharide .


The molecule <smiles>C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C(=C3)O)O)O)O</smiles> is a hydroxyflavan that is 3,4-dihydro-2H-chromene which is substituted at positions 3, 5, and 7 by hydroxy groups, and at position 2 by a 3,4,5-trihydroxyphenyl group. It is a hydroxyflavan, a secondary alcohol and a polyphenol.