introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a diterpenyl phosphate that is the O-diphospho derivative of tuberculosinol. It derives from a tuberculosinol. It is a conjugate acid of a tuberculosinyl diphosphate(3-).
IUPAC name: [(E)-5-[(1R,2S,8aS)-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl] phosphono hydrogen phosphate
SMILES: C/C(=C\COP(=O)(O)OP(=O)(O)O)CC[C@@]1(C)[C@@H]2CCCC(C)(C)C2=CC[C@@H]1C
SELFIES: [C][/C][=Branch2][Ring1][Ring2][=C][\C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C][C@@][Branch1][C][C][C@@H1][C][C][C][C][Branch1][C][C][Branch1][C][C][C][Ring1][Branch2][=C][C][C@@H1][Ring1][=N][C]
InChI: InChI=1S/C20H36O7P2/c1-15(11-14-26-29(24,25)27-28(21,22)23)10-13-20(5)16(2)8-9-17-18(20)7-6-12-19(17,3)4/h9,11,16,18H,6-8,10,12-14H2,1-5H3,(H,24,25)(H2,21,22,23)/b15-11+/t16-,18+,20+/m0/s1
Topological polar surface area: 113.0
XLogP: 3.8
The molecule is a member of the class of resolvins that consists of docosa-4Z,9E,11E,13Z,15E,19Z-hexaenoic acid carrying three hydroxy substituents at positions 7, 8, and 17 (the 7S,8R,17S-stereoisomer). It has a role as an anti-inflammatory agent, an antiviral agent, an analgesic, a TGFbeta receptor antagonist, a nephroprotective agent, an anti-allergic agent and a human xenobiotic metabolite. It is a resolvin, a secondary allylic alcohol and a hydroxy polyunsaturated fatty acid.
IUPAC name: (4Z,7S,8R,9E,11E,13Z,15E,17R,19Z)-7,8,17-trihydroxydocosa-4,9,11,13,15,19-hexaenoic acid
SMILES: CC/C=C\C[C@@H](O)/C=C/C=C\C=C\C=C\[C@@H](O)[C@@H](O)C/C=C\CCC(=O)O
SELFIES: [C][C][/C][=C][\C][C@@H1][Branch1][C][O][/C][=C][/C][=C][\C][=C][\C][=C][\C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][/C][=C][\C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C22H32O5/c1-2-3-9-14-19(23)15-10-6-4-5-7-11-16-20(24)21(25)17-12-8-13-18-22(26)27/h3-12,15-16,19-21,23-25H,2,13-14,17-18H2,1H3,(H,26,27)/b6-4-,7-5+,9-3-,12-8-,15-10+,16-11+/t19-,20-,21+/m1/s1
Topological polar surface area: 98.0
XLogP: 3.1
The molecule is a tartrate salt obtained by reaction of varenicline with one equivalent of (R,R)-tartaric acid. A partial agonist for nicotinic cholinergic receptors, it is used as an aid to giving up smoking. It has a role as a nicotinic acetylcholine receptor agonist and a serotonergic agonist. It contains a varenicline(1+).
IUPAC name: (2R,3R)-2,3-dihydroxybutanedioic acid;5,8,14-triazatetracyclo[10.3.1.02,11.04,9]hexadeca-2,4,6,8,10-pentaene
SMILES: O=C(O)[C@H](O)[C@@H](O)C(=O)O.c1cnc2cc3c(cc2n1)C1CNCC3C1
SELFIES: [O][=C][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][=Branch1][C][=O][O].[C][=C][N][=C][C][=C][C][=Branch1][Branch2][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2][C][C][N][C][C][Ring1][#Branch2][C][Ring1][=Branch1]
InChI: InChI=1S/C13H13N3.C4H6O6/c1-2-16-13-5-11-9-3-8(6-14-7-9)10(11)4-12(13)15-1;5-1(3(7)8)2(6)4(9)10/h1-2,4-5,8-9,14H,3,6-7H2;1-2,5-6H,(H,7,8)(H,9,10)/t;1-,2-/m.1/s1
Topological polar surface area: 153.0
The molecule is a nucleotide-sugar oxoanion obtained by deprotonation of the diphosphate OH groups of UDP-3-O-(3-hydroxytetradecanoyl)-N-acetyl-beta-glucosamine. It is a conjugate base of an UDP-3-O-(3-hydroxytetradecanoyl)-N-acetyl-beta-glucosamine.
IUPAC name: [(2S,3R,4R,5S,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-(3-hydroxytetradecanoyloxy)oxan-2-yl] [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate
SMILES: CCCCCCCCCCCC(O)CC(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc([O-])nc3=O)[C@H](O)[C@@H]2O)[C@@H]1N=C(C)[O-]
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][Branch1][C][O][C][C][=Branch1][C][=O][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][C@@H1][Branch2][Ring2][N][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][=N][N][C][=C][C][Branch1][C][O-1][=N][C][Ring1][#Branch1][=O][C@H1][Branch1][C][O][C@@H1][Ring1][=C][O][C@@H1][Ring2][Ring2][C][N][=C][Branch1][C][C][O-1]
InChI: InChI=1S/C31H53N3O19P2/c1-3-4-5-6-7-8-9-10-11-12-19(37)15-23(39)51-28-24(32-18(2)36)30(50-20(16-35)26(28)41)52-55(46,47)53-54(44,45)48-17-21-25(40)27(42)29(49-21)34-14-13-22(38)33-31(34)43/h13-14,19-21,24-30,35,37,40-42H,3-12,15-17H2,1-2H3,(H,32,36)(H,44,45)(H,46,47)(H,33,38,43)/p-2/t19?,20-,21-,24-,25-,26-,27-,28-,29-,30+/m1/s1
Topological polar surface area: 332.0
XLogP: -1.3
The molecule is a phenylurea that is urea substituted by 1-acetylpiperidin-4-yl and 4-(trifluoromethoxy)phenyl groups at positions 1 and 3 respectively. It has a role as an EC 3.3.2.10 (soluble epoxide hydrolase) inhibitor.
IUPAC name: 1-(1-acetylpiperidin-4-yl)-3-[4-(trifluoromethoxy)phenyl]urea
SMILES: CC(=O)N1CCC(N=C(O)Nc2ccc(OC(F)(F)F)cc2)CC1
SELFIES: [C][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][#Branch2][N][=C][Branch1][C][O][N][C][=C][C][=C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][O][C][C][Ring2][Ring1][Branch1]
InChI: InChI=1S/C15H18F3N3O3/c1-10(22)21-8-6-12(7-9-21)20-14(23)19-11-2-4-13(5-3-11)24-15(16,17)18/h2-5,12H,6-9H2,1H3,(H2,19,20,23)
Topological polar surface area: 70.7
XLogP: 2.2
The molecule is a phosphatidylcholine 36:3 in which the acyl groups at positions 1 and 2 are specified as hexadecanoyl and (5Z,8Z,11Z)-icosatrienoyl respectively. It derives from a hexadecanoic acid and a (5Z,8Z,11Z)-icosatrienoic acid.
IUPAC name: [(2R)-3-hexadecanoyloxy-2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILES: CCCCCCCC/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
SELFIES: [C][C][C][C][C][C][C][C][/C][=C][\C][/C][=C][\C][/C][=C][\C][C][C][C][=Branch1][C][=O][O][C@H1][Branch2][Ring1][=Branch1][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C][N+1][Branch1][C][C][Branch1][C][C][C]
InChI: InChI=1S/C44H82NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-44(47)53-42(41-52-54(48,49)51-39-38-45(3,4)5)40-50-43(46)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2/h20-21,23,25,29,31,42H,6-19,22,24,26-28,30,32-41H2,1-5H3/b21-20-,25-23-,31-29-/t42-/m1/s1
Topological polar surface area: 111.0
XLogP: 13.3
The molecule is an aromatic amide obtained by formal condensation of the carboxy group of 4-chloro-3-ethyl-1-methylpyrazole-5-carboxylic acid with the amino group of 1-[4-(4-methylphenoxy)phenyl]methylamine. It has a role as a mitochondrial NADH:ubiquinone reductase inhibitor, an agrochemical, an EC 1.3.5.1 [succinate dehydrogenase (quinone)] inhibitor and an antifungal agent. It is a pyrazole insecticide, an aromatic amide, an aromatic ether and an organochlorine compound.
IUPAC name: 4-chloro-5-ethyl-2-methyl-N-[[4-(4-methylphenoxy)phenyl]methyl]pyrazole-3-carboxamide
SMILES: CCc1nn(C)c(C(=O)NCc2ccc(Oc3ccc(C)cc3)cc2)c1Cl
SELFIES: [C][C][C][=N][N][Branch1][C][C][C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][=N][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=C][Ring1][=C][=C][Ring2][Ring1][Branch2][Cl]
InChI: InChI=1S/C21H22ClN3O2/c1-4-18-19(22)20(25(3)24-18)21(26)23-13-15-7-11-17(12-8-15)27-16-9-5-14(2)6-10-16/h5-12H,4,13H2,1-3H3,(H,23,26)
Topological polar surface area: 56.2
XLogP: 4.7
The molecule is a D-proline derivative that is D-proline monohydroxylated at position 3 (the cis-3-hydroxy-diastereomer). It has a role as a bacterial metabolite and a human metabolite. It is a 3-hydroxyproline and a D-proline derivative. It is a tautomer of a cis-3-hydroxy-D-proline zwitterion.
IUPAC name: (2R,3S)-3-hydroxypyrrolidine-2-carboxylic acid
SMILES: O=C(O)[C@@H]1NCC[C@@H]1O
SELFIES: [O][=C][Branch1][C][O][C@@H1][N][C][C][C@@H1][Ring1][Branch1][O]
InChI: InChI=1S/C5H9NO3/c7-3-1-2-6-4(3)5(8)9/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4+/m0/s1
Topological polar surface area: 69.6
XLogP: -3.2
The molecule is the dianion obtained by removal of two protons from the phosphate group of D-glycero-alpha-D-manno-heptose 7-phosphate. It is a conjugate base of a D-glycero-alpha-D-manno-heptose 7-phosphate.
IUPAC name: [(2R)-2-hydroxy-2-[(2R,3S,4S,5S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]ethyl] phosphate
SMILES: O=P([O-])([O-])OC[C@@H](O)[C@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O
SELFIES: [O][=P][Branch1][C][O-1][Branch1][C][O-1][O][C][C@@H1][Branch1][C][O][C@H1][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][=Branch2][O]
InChI: InChI=1S/C7H15O10P/c8-2(1-16-18(13,14)15)6-4(10)3(9)5(11)7(12)17-6/h2-12H,1H2,(H2,13,14,15)/p-2/t2-,3+,4+,5+,6-,7+/m1/s1
Topological polar surface area: 183.0
XLogP: -4.5
The molecule is a tertiary amino compound that is p-methoxybenzylamine in which the hydrogens attached to the amino group have been replaced by methyl and 3-methyloxetan-3-yl groups. It is a member of oxetanes, a tertiary amino compound and an aromatic ether. It is a conjugate base of a 1-(4-methoxyphenyl)-N-methyl-N-[(3-methyloxetan-3-yl)methyl]methanamine(1+).
IUPAC name: 1-(4-methoxyphenyl)-N-methyl-N-[(3-methyloxetan-3-yl)methyl]methanamine
SMILES: COc1ccc(CN(C)CC2(C)COC2)cc1
SELFIES: [C][O][C][=C][C][=C][Branch1][S][C][N][Branch1][C][C][C][C][Branch1][C][C][C][O][C][Ring1][Branch1][C][=C][Ring1][#C]
InChI: InChI=1S/C14H21NO2/c1-14(10-17-11-14)9-15(2)8-12-4-6-13(16-3)7-5-12/h4-7H,8-11H2,1-3H3
Topological polar surface area: 21.7
XLogP: 2.0
The molecule is a member of the class dodecylbenzenesulfonic acids that is benzenesulfonic acid in which the hydrogen at position 3 of the phenyl ring is substituted by a dodecyl group.
IUPAC name: 3-dodecylbenzenesulfonic acid
SMILES: CCCCCCCCCCCCc1cccc(S(=O)(=O)O)c1
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][=C][C][=C][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][=C][Ring1][#Branch2]
InChI: InChI=1S/C18H30O3S/c1-2-3-4-5-6-7-8-9-10-11-13-17-14-12-15-18(16-17)22(19,20)21/h12,14-16H,2-11,13H2,1H3,(H,19,20,21)
Topological polar surface area: 62.8
XLogP: 6.9
The molecule is an omega-hydroxy-lon-chain fatty acid anion that is the conjugate base of 15-hydroxypentadecanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 15-hydroxypentadecanoic acid.
IUPAC name: 15-hydroxypentadecanoate
SMILES: O=C([O-])CCCCCCCCCCCCCCO
SELFIES: [O][=C][Branch1][C][O-1][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O]
InChI: InChI=1S/C15H30O3/c16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15(17)18/h16H,1-14H2,(H,17,18)/p-1
Topological polar surface area: 60.4
XLogP: 5.6
The molecule is an ergoline alkaloid comprising ergoline lacking hydrogens at positions 9 and 10 and also having a methyl group attached to the piperidine nitrogen. It derives from a hydride of an ergoline.
IUPAC name: (6aR,9R)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
SMILES: CN1C[C@H](C(=N)O)C=C2c3cccc4[nH]cc(c34)C[C@H]21
SELFIES: [C][N][C][C@H1][Branch1][=Branch1][C][=Branch1][C][=N][O][C][=C][C][=C][C][=C][C][NH1][C][=C][Branch1][=Branch1][C][Ring1][=Branch2][=Ring1][Branch1][C][C@H1][Ring1][N][Ring2][Ring1][Ring1]
InChI: InChI=1S/C16H17N3O/c1-19-8-10(16(17)20)5-12-11-3-2-4-13-15(11)9(7-18-13)6-14(12)19/h2-5,7,10,14,18H,6,8H2,1H3,(H2,17,20)/t10-,14-/m1/s1
Topological polar surface area: 62.1
XLogP: 1.6
The molecule is a phenyl sulfate oxoanion that is the conjugate base of p-cresol sulfate, obtained by deprotonation of the sulfate group; major species at pH 7.3. It has a role as a human metabolite, a uremic toxin and a gut flora metabolite. It is a conjugate base of a p-cresol sulfate.
IUPAC name: (4-methylphenyl) sulfate
SMILES: Cc1ccc(OS(=O)(=O)[O-])cc1
SELFIES: [C][C][=C][C][=C][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][=C][Ring1][O]
InChI: InChI=1S/C7H8O4S/c1-6-2-4-7(5-3-6)11-12(8,9)10/h2-5H,1H3,(H,8,9,10)/p-1
Topological polar surface area: 74.8
XLogP: 1.7
The molecule is a withanolide that is withaferin A substituted by a hydroxy group at position 11. Isolated from Physalis longifolia, it exhibits antineoplastic activity. It has a role as a metabolite, an antineoplastic agent and a plant metabolite. It is a delta-lactone, a 27-hydroxy steroid, a 4-hydroxy steroid, an 11beta-hydroxy steroid, an enone, an ergostanoid, a primary alcohol, a secondary alcohol, a withanolide and an epoxy steroid. It derives from a withaferin A.
IUPAC name: (1S,2R,6S,7R,9R,11S,12S,15R,16S,18S)-6,18-dihydroxy-15-[(1S)-1-[(2R)-5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one
SMILES: CC1=C(CO)C(=O)O[C@@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4C[C@H]5O[C@]56[C@@H](O)C=CC(=O)[C@]6(C)[C@H]4[C@@H](O)C[C@]23C)C1
SELFIES: [C][C][=C][Branch1][Ring1][C][O][C][=Branch1][C][=O][O][C@@H1][Branch2][Ring2][S][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C@H1][O][C@][Ring1][Ring1][C@@H1][Branch1][C][O][C][=C][C][=Branch1][C][=O][C@][Ring1][Branch2][Branch1][C][C][C@H1][Ring1][=C][C@@H1][Branch1][C][O][C][C@][Ring2][Ring1][=Branch1][Ring2][Ring1][Ring1][C][C][Ring2][Ring2][C]
InChI: InChI=1S/C28H38O7/c1-13-9-20(34-25(33)16(13)12-29)14(2)17-5-6-18-15-10-23-28(35-23)22(32)8-7-21(31)27(28,4)24(15)19(30)11-26(17,18)3/h7-8,14-15,17-20,22-24,29-30,32H,5-6,9-12H2,1-4H3/t14-,15-,17+,18-,19-,20+,22-,23+,24+,26+,27+,28+/m0/s1
Topological polar surface area: 117.0
XLogP: 2.5
The molecule is a C79 alpha-mycolate having a C53 meromycolic chain with two cis cyclopropyl functions and a saturated C26 alpha-branch. It is produced by Mycobacterium tuberculosis H37Ra. It has a role as a bacterial metabolite. It is an an alpha-mycolic acid and a hydroxy fatty acid anion. It is a conjugate base of a (2R)-2-[(1R)-1-hydroxy-18-{2-[10-(2-nonadecylcyclopropyl)decyl]cyclopropyl}octadecyl]hexacosanoic acid.
IUPAC name: (2R)-2-[(1R)-1-hydroxy-18-[2-[10-(2-nonadecylcyclopropyl)decyl]cyclopropyl]octadecyl]hexacosanoate
SMILES: CCCCCCCCCCCCCCCCCCCCCCCC[C@@H](C(=O)[O-])[C@H](O)CCCCCCCCCCCCCCCCCC1CC1CCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCCCC
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C@H1][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Ring1][Ring1][C][C][C][C][C][C][C][C][C][C][C][C][C][Ring1][Ring1][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C79H154O3/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-27-31-35-39-43-51-57-63-69-77(79(81)82)78(80)70-64-58-52-44-40-36-32-28-30-34-38-42-48-54-60-66-74-72-76(74)68-62-56-50-46-45-49-55-61-67-75-71-73(75)65-59-53-47-41-37-33-29-26-20-18-16-14-12-10-8-6-4-2/h73-78,80H,3-72H2,1-2H3,(H,81,82)/p-1/t73?,74?,75?,76?,77-,78-/m1/s1
Topological polar surface area: 60.4
XLogP: 38.8
The molecule is an organic sodium salt resulting from the formal condensation of Durazol blue 4R (acid form) with three equivalents of sodium hydroxide. It has a role as a fluorochrome and a histological dye. It contains a Durazol blue 4R(3-).
IUPAC name: trisodium;4-[[4-[(6-anilino-1-hydroxy-3-sulfonatonaphthalen-2-yl)diazenyl]-5-methoxy-2-methylphenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonate
SMILES: COc1cc(N=Nc2cc(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)cc([O-])c23)c(C)cc1N=Nc1c(S(=O)(=O)O)cc2cc(Nc3ccccc3)ccc2c1[O-].[Na+].[Na+].[Na+]
SELFIES: [C][O][C][=C][C][Branch2][Ring2][=Branch2][N][=N][C][=C][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][=C][C][=C][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][=C][C][Branch1][C][O-1][=C][Ring2][Ring1][Ring1][Ring1][O][=C][Branch1][C][C][C][=C][Ring2][Ring1][N][N][=N][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][C][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][Ring1][=N][=C][Ring2][Ring1][Branch1][O-1].[Na+1].[Na+1].[Na+1]
InChI: InChI=1S/C34H27N5O12S3.3Na/c1-18-10-27(37-39-33-31(54(48,49)50)14-19-11-22(8-9-25(19)34(33)41)35-21-6-4-3-5-7-21)30(51-2)17-26(18)36-38-28-15-23(52(42,43)44)12-20-13-24(53(45,46)47)16-29(40)32(20)28;;;/h3-17,35,40-41H,1-2H3,(H,42,43,44)(H,45,46,47)(H,48,49,50);;;/q;3*+1/p-3
Topological polar surface area: 308.0
The molecule is a dicarboximide that captan in which the trichloromethyl group is replaced by a 1,1,2,2-tetrachloroethyl group. A broad-spectrum fungicide used to control diseases in fruit and potatoes, it is no longer approved for use in the European Community. It has a role as an antifungal agrochemical. It is a member of isoindoles, an organochlorine compound, an organosulfur compound and a phthalimide fungicide.
IUPAC name: 2-(1,1,2,2-tetrachloroethylsulfanyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILES: O=C1C2CC=CCC2C(=O)N1SC(Cl)(Cl)C(Cl)Cl
SELFIES: [O][=C][C][C][C][=C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][#Branch2][S][C][Branch1][C][Cl][Branch1][C][Cl][C][Branch1][C][Cl][Cl]
InChI: InChI=1S/C10H9Cl4NO2S/c11-9(12)10(13,14)18-15-7(16)5-3-1-2-4-6(5)8(15)17/h1-2,5-6,9H,3-4H2
Topological polar surface area: 62.7
XLogP: 3.8
The molecule is a member of the class of hydroxycoumarins that is esculetin in which the ring hydrogen at position 8 has been replaced by a geranyl group. It is a hydroxycoumarin and a monoterpenoid. It derives from an esculetin.
IUPAC name: 8-[(2E)-3,7-dimethylocta-2,6-dienyl]-6,7-dihydroxychromen-2-one
SMILES: CC(C)=CCC/C(C)=C/Cc1c(O)c(O)cc2ccc(=O)oc12
SELFIES: [C][C][Branch1][C][C][=C][C][C][/C][Branch1][C][C][=C][/C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][C][C][=C][C][=Branch1][C][=O][O][C][Ring1][=N][=Ring1][#Branch1]
InChI: InChI=1S/C19H22O4/c1-12(2)5-4-6-13(3)7-9-15-18(22)16(20)11-14-8-10-17(21)23-19(14)15/h5,7-8,10-11,20,22H,4,6,9H2,1-3H3/b13-7+
Topological polar surface area: 66.8
XLogP: 5.0
The molecule is pentaanion of malonyl-CoA arising from deprotonation of phosphate, diphosphate and carboxylic acid functions. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a malonyl-CoA.
IUPAC name: 3-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonatooxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-3-oxopropanoate
SMILES: CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CC(=O)[O-]
SELFIES: [C][C][Branch1][C][C][Branch2][Branch1][=Branch2][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][S][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][C@@H1][Branch1][C][O][C][Branch1][C][O-1][=N][C][C][C][Branch1][C][O-1][=N][C][C][S][C][=Branch1][C][=O][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C24H38N7O19P3S/c1-24(2,19(37)22(38)27-4-3-13(32)26-5-6-54-15(35)7-14(33)34)9-47-53(44,45)50-52(42,43)46-8-12-18(49-51(39,40)41)17(36)23(48-12)31-11-30-16-20(25)28-10-29-21(16)31/h10-12,17-19,23,36-37H,3-9H2,1-2H3,(H,26,32)(H,27,38)(H,33,34)(H,42,43)(H,44,45)(H2,25,28,29)(H2,39,40,41)/p-5/t12-,17-,18-,19+,23-/m1/s1
Topological polar surface area: 440.0
XLogP: -5.6
The molecule is the aminoglycoside sulfate salt that is the sulfate salt of neomycin C; a component of neomycin sulfate. It contains a neomycin C.
IUPAC name: (2R,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol;sulfuric acid
SMILES: NC[C@H]1O[C@H](O[C@H]2[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@H](CN)[C@@H](O)[C@H](O)[C@H]4N)[C@H]3O)[C@@H](O)[C@H](N)C[C@@H]2N)[C@H](N)[C@@H](O)[C@@H]1O.O=S(=O)(O)O
SELFIES: [N][C][C@H1][O][C@H1][Branch2][Branch1][#Branch2][O][C@H1][C@H1][Branch2][Ring2][=Branch1][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch2][Ring1][Branch1][O][C@H1][O][C@H1][Branch1][Ring1][C][N][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][N][C@H1][Ring2][Ring1][Ring1][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][N][C][C@@H1][Ring2][Ring1][=N][N][C@H1][Branch1][C][N][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring2][#Branch1][O].[O][=S][=Branch1][C][=O][Branch1][C][O][O]
InChI: InChI=1S/C23H46N6O13.H2O4S/c24-2-7-13(32)15(34)10(28)21(37-7)40-18-6(27)1-5(26)12(31)20(18)42-23-17(36)19(9(4-30)39-23)41-22-11(29)16(35)14(33)8(3-25)38-22;1-5(2,3)4/h5-23,30-36H,1-4,24-29H2;(H2,1,2,3,4)/t5-,6+,7-,8-,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23+;/m1./s1
Topological polar surface area: 436.0
The molecule is a 3-oxo-5alpha-steroid that is 5alpha-estrane which is substituted by an oxo group at position 3, a hydroxy group at the 17beta position, and which has a double bond between positions 1 and 10. It is a 19-norsteroid arising from successive oxidation of dihydrotestosterone at C19. It is a C18-steroid, a 17beta-hydroxy steroid and a 3-oxo-5alpha-steroid.
IUPAC name: (5S,8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-2H-cyclopenta[a]phenanthren-3-one
SMILES: C[C@]12CC[C@@H]3C4=CCC(=O)C[C@@H]4CC[C@H]3[C@@H]1CC[C@@H]2O
SELFIES: [C][C@][C][C][C@@H1][C][=C][C][C][=Branch1][C][=O][C][C@@H1][Ring1][#Branch1][C][C][C@H1][Ring1][O][C@@H1][Ring1][#C][C][C][C@@H1][Ring2][Ring1][C][O]
InChI: InChI=1S/C18H26O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h5,11,14-17,20H,2-4,6-10H2,1H3/t11-,14+,15+,16-,17-,18-/m0/s1
Topological polar surface area: 37.3
XLogP: 2.7
The molecule is a ceramide 1-phosphate that is the N-docosanoyl derivative of sphingosine. It derives from a sphingosine and a docosanoic acid. It is a conjugate acid of a N-docosanoylsphingosine-1-phosphate(2-).
IUPAC name: [(E,2S,3R)-2-(docosanoylamino)-3-hydroxyoctadec-4-enyl] dihydrogen phosphate
SMILES: CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](COP(=O)(O)O)N=C(O)CCCCCCCCCCCCCCCCCCCCC
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][/C][=C][/C@@H1][Branch1][C][O][C@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][N][=C][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C40H80NO6P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-40(43)41-38(37-47-48(44,45)46)39(42)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h33,35,38-39,42H,3-32,34,36-37H2,1-2H3,(H,41,43)(H2,44,45,46)/b35-33+/t38-,39+/m0/s1
Topological polar surface area: 116.0
XLogP: 15.0
The molecule is a glycosyloxyflavone that consists of myricetin attached to a alpha-L-rhamnopyranosyl residue at position 3 via a glycosidic linkage. Isolated from Myrica cerifera, it exhibits anti-allergic activity. It has a role as an anti-allergic agent, an EC 1.14.13.39 (nitric oxide synthase) inhibitor, an EC 2.7.11.13 (protein kinase C) inhibitor and a plant metabolite. It is a pentahydroxyflavone, a glycosyloxyflavone, an alpha-L-rhamnoside and a monosaccharide derivative. It derives from a myricetin. It is a conjugate acid of a myricitrin(1-).
IUPAC name: 5,7-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one
SMILES: C[C@@H]1O[C@@H](Oc2c(-c3cc(O)c(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@H](O)[C@H]1O
SELFIES: [C][C@@H1][O][C@@H1][Branch2][Ring2][N][O][C][=C][Branch2][Ring1][C][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][=Branch2][O][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][Branch2][C][Ring2][Ring1][Branch1][=O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][#C][O]
InChI: InChI=1S/C21H20O12/c1-6-14(26)17(29)18(30)21(31-6)33-20-16(28)13-9(23)4-8(22)5-12(13)32-19(20)7-2-10(24)15(27)11(25)3-7/h2-6,14,17-18,21-27,29-30H,1H3/t6-,14-,17+,18+,21-/m0/s1
Topological polar surface area: 207.0
XLogP: 0.5