introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is an inorganic sodium salt having nitrite as the counterion. Used as a food preservative and antidote to cyanide poisoning. It has a role as an antimicrobial food preservative, an antihypertensive agent, a food antioxidant, a poison and an antidote to cyanide poisoning. It is a nitrite salt and an inorganic sodium salt.
IUPAC name: sodium;nitrite
SMILES: O=N[O-].[Na+]
SELFIES: [O][=N][O-1].[Na+1]
InChI: InChI=1S/HNO2.Na/c2-1-3;/h(H,2,3);/q;+1/p-1
Topological polar surface area: 52.5
The molecule is a C80 alpha-mycolic acid having a C54 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 a hydroxy fatty acid and a mycolic acid. It is a conjugate acid of a (2R)-2-[(1R)-1-hydroxy-14-{2-[14-(2-icosylcyclopropyl)tetradecyl]cyclopropyl}tetradecyl]hexacosanoate.
IUPAC name: (2R)-2-[(1R)-1-hydroxy-14-[2-[14-(2-icosylcyclopropyl)tetradecyl]cyclopropyl]tetradecyl]hexacosanoic acid
SMILES: CCCCCCCCCCCCCCCCCCCCCCCC[C@@H](C(=O)O)[C@H](O)CCCCCCCCCCCCCC1CC1CCCCCCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCCCCC
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][C@H1][Branch1][C][O][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][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][C]
InChI: InChI=1S/C80H156O3/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-28-30-32-40-46-52-58-64-70-78(80(82)83)79(81)71-65-59-53-47-41-35-39-45-51-57-63-69-77-73-76(77)68-62-56-50-44-38-34-33-37-43-49-55-61-67-75-72-74(75)66-60-54-48-42-36-31-29-27-22-20-18-16-14-12-10-8-6-4-2/h74-79,81H,3-73H2,1-2H3,(H,82,83)/t74?,75?,76?,77?,78-,79-/m1/s1
Topological polar surface area: 57.5
XLogP: 38.7
The molecule is a lysophosphatidylcholine 20:2 in which the acyl group is specified as (11Z,14Z)-icosadienoyl and is located at position 1. It derives from an (11Z,14Z)-icosadienoic acid.
IUPAC name: [(2R)-2-hydroxy-3-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILES: CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)OC[C@@H](O)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][C@@H1][Branch1][C][O][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/C28H54NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-28(31)34-25-27(30)26-36-37(32,33)35-24-23-29(2,3)4/h9-10,12-13,27,30H,5-8,11,14-26H2,1-4H3/b10-9-,13-12-/t27-/m1/s1
Topological polar surface area: 105.0
XLogP: 6.1
The molecule is a quaternary ammonium salt that is the bromide salt of umeclidinium. Used in combination with vilanterol for long-term maintenance treatment of airflow obstruction in patients with chronic obstructive pulmonary disease. It has a role as a muscarinic antagonist. It is a quaternary ammonium salt and an organic bromide salt. It contains an umeclidinium.
IUPAC name: diphenyl-[1-(2-phenylmethoxyethyl)-1-azoniabicyclo[2.2.2]octan-4-yl]methanol;bromide
SMILES: OC(c1ccccc1)(c1ccccc1)C12CC[N+](CCOCc3ccccc3)(CC1)CC2.[Br-]
SELFIES: [O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][N+1][Branch1][=N][C][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch1][Branch1][C][C][Ring1][S][C][C][Ring2][Ring1][C].[Br-1]
InChI: InChI=1S/C29H34NO2.BrH/c31-29(26-12-6-2-7-13-26,27-14-8-3-9-15-27)28-16-19-30(20-17-28,21-18-28)22-23-32-24-25-10-4-1-5-11-25;/h1-15,31H,16-24H2;1H/q+1;/p-1
Topological polar surface area: 29.5
The molecule is a 1-O-acyl-N-acylsphingosine in which the N- and O-acyl groups are specified as acetyl and (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl respectively. It derives from a N-acetylsphingosine and an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid.
IUPAC name: [(E,2S,3R)-2-acetamido-3-hydroxyoctadec-4-enyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC[C@H](N=C(C)O)[C@H](O)/C=C/CCCCCCCCCCCCC
SELFIES: [C][C][/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][C@H1][Branch1][#Branch1][N][=C][Branch1][C][C][O][C@H1][Branch1][C][O][/C][=C][/C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C42H69NO4/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-25-27-29-31-33-35-37-42(46)47-38-40(43-39(3)44)41(45)36-34-32-30-28-26-24-17-15-13-11-9-7-5-2/h6,8,12,14,18-19,21-22,25,27,31,33-34,36,40-41,45H,4-5,7,9-11,13,15-17,20,23-24,26,28-30,32,35,37-38H2,1-3H3,(H,43,44)/b8-6-,14-12-,19-18-,22-21-,27-25-,33-31-,36-34+/t40-,41+/m0/s1
Topological polar surface area: 75.6
XLogP: 12.5
The molecule is zwitterionic form of (R)-3-aminoisobutyric acid having an anionic carboxy group and a protonated amino group; major species at pH 7.3. It is an amino acid zwitterion and a 3-aminoisobutanoic acid zwitterion. It is a tautomer of a (R)-3-aminoisobutyric acid.
IUPAC name: (2R)-3-azaniumyl-2-methylpropanoate
SMILES: C[C@H](CN)C(=O)O
SELFIES: [C][C@H1][Branch1][Ring1][C][N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C4H9NO2/c1-3(2-5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m1/s1
Topological polar surface area: 67.8
XLogP: -2.3
The molecule is a quercetin O-glucoside in which a alpha-L-rhamnopyranosyl-(1->2)-alpha-L-arabinopyranosyl and a beta-D-glucopyranosyl residue is attached respectively via a glycosidic linkage at positions 3 and 7 of quercetin. It is isolated from the aerial parts of Putoria calabrica and exhibits radical scavenging activity. It has a role as a metabolite and a radical scavenger. It is a beta-D-glucoside and a quercetin O-glucoside.
IUPAC name: 2-(3,4-dihydroxyphenyl)-3-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
SMILES: C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc(O)c4c3=O)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
SELFIES: [C][C@@H1][O][C@@H1][Branch2][=Branch1][=C][O][C@H1][C@H1][Branch2][Branch1][=N][O][C][=C][Branch1][#C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][O][C][=C][C][Branch2][Ring1][Branch1][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][=C][C][Branch1][C][O][=C][Ring2][Ring1][Ring1][C][Ring2][Ring1][#C][=O][O][C][C@H1][Branch1][C][O][C@@H1][Ring2][Ring2][Branch2][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring2][Branch1][C][O]
InChI: InChI=1S/C32H38O20/c1-9-19(38)23(42)25(44)30(47-9)52-29-20(39)15(37)8-46-32(29)51-28-22(41)18-14(36)5-11(48-31-26(45)24(43)21(40)17(7-33)50-31)6-16(18)49-27(28)10-2-3-12(34)13(35)4-10/h2-6,9,15,17,19-21,23-26,29-40,42-45H,7-8H2,1H3/t9-,15-,17+,19-,20-,21+,23+,24-,25+,26+,29+,30-,31+,32-/m0/s1
Topological polar surface area: 324.0
XLogP: -2.5
The molecule is an eremophilane sesquiterpenoid that is (+)-5-epi-aristolochene carrying an additional 3alpha-hydroxy substituent. It has a role as a plant metabolite. It derives from a (+)-5-epi-aristolochene.
IUPAC name: (1S,2R,7R,8aR)-1,8a-dimethyl-7-prop-1-en-2-yl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-ol
SMILES: C=C(C)[C@@H]1CC=C2CC[C@@H](O)[C@@H](C)[C@@]2(C)C1
SELFIES: [C][=C][Branch1][C][C][C@@H1][C][C][=C][C][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][C][C@@][Ring1][Branch2][Branch1][C][C][C][Ring1][=N]
InChI: InChI=1S/C15H24O/c1-10(2)12-5-6-13-7-8-14(16)11(3)15(13,4)9-12/h6,11-12,14,16H,1,5,7-9H2,2-4H3/t11-,12-,14-,15-/m1/s1
Topological polar surface area: 20.2
XLogP: 3.9
The molecule is a beta-D-galactosyl-(1<->1')-N-acylsphinganine in which the acyl group is specified as tetracosanoyl. It has a role as a mouse metabolite. It derives from a tetracosanoic acid.
IUPAC name: N-[(2S,3R)-3-hydroxy-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]tetracosanamide
SMILES: CCCCCCCCCCCCCCCCCCCCCCCC(O)=N[C@@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC
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][Branch1][C][O][=N][C@@H1][Branch2][Ring1][=Branch1][C][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C@H1][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C48H95NO8/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-44(52)49-41(40-56-48-47(55)46(54)45(53)43(39-50)57-48)42(51)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2/h41-43,45-48,50-51,53-55H,3-40H2,1-2H3,(H,49,52)/t41-,42+,43+,45-,46-,47+,48+/m0/s1
Topological polar surface area: 149.0
XLogP: 16.1
The molecule is an azaphilone that is the 5'-epimer of chaetoviridin A. It has been isolated from Chaetomium globosum. It has a role as a Chaetomium metabolite. It is a beta-hydroxy ketone, a gamma-lactone, an azaphilone, an enone, an organic heterotricyclic compound, an organochlorine compound and a secondary alcohol.
IUPAC name: (6aS)-5-chloro-9-[(2S,3S)-3-hydroxy-2-methylbutanoyl]-6a-methyl-3-[(E,3S)-3-methylpent-1-enyl]furo[2,3-h]isochromene-6,8-dione
SMILES: CC[C@H](C)/C=C/C1=CC2=C(Cl)C(=O)[C@@]3(C)OC(=O)C(C(=O)[C@@H](C)[C@H](C)O)=C3C2=CO1
SELFIES: [C][C][C@H1][Branch1][C][C][/C][=C][/C][=C][C][=C][Branch1][C][Cl][C][=Branch1][C][=O][C@@][Branch1][C][C][O][C][=Branch1][C][=O][C][Branch1][=C][C][=Branch1][C][=O][C@@H1][Branch1][C][C][C@H1][Branch1][C][C][O][=C][Ring1][=C][C][Ring2][Ring1][Ring2][=C][O][Ring2][Ring1][Branch2]
InChI: InChI=1S/C23H25ClO6/c1-6-11(2)7-8-14-9-15-16(10-29-14)18-17(20(26)12(3)13(4)25)22(28)30-23(18,5)21(27)19(15)24/h7-13,25H,6H2,1-5H3/b8-7+/t11-,12-,13-,23-/m0/s1
Topological polar surface area: 89.9
XLogP: 3.3
The molecule is a 3-hydroxy monocarboxylic acid that is propionic acid in which one of the hydrogens at position 2 is substituted by a phenyl group, and one of the methyl hydrogens is substituted by a hydroxy group. It has a role as a human xenobiotic metabolite. It derives from a propionic acid and a hydratropic acid. It is a conjugate acid of a tropate.
IUPAC name: 3-hydroxy-2-phenylpropanoic acid
SMILES: O=C(O)C(CO)c1ccccc1
SELFIES: [O][=C][Branch1][C][O][C][Branch1][Ring1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C9H10O3/c10-6-8(9(11)12)7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)
Topological polar surface area: 57.5
XLogP: 0.8
The molecule is a member of the class of pyrrolines that is 1-pyrroline substituted at position 2 by a methyl group. It is an imine and a pyrroline. It is a conjugate base of a 2-methyl-1-pyrrolinium.
IUPAC name: 5-methyl-3,4-dihydro-2H-pyrrole
SMILES: CC1=NCCC1
SELFIES: [C][C][=N][C][C][C][Ring1][Branch1]
InChI: InChI=1S/C5H9N/c1-5-3-2-4-6-5/h2-4H2,1H3
Topological polar surface area: 12.4
XLogP: 0.0
The molecule is an amino acid amide formed by amidation of the carboxy function of biocytin: a fluorogenic reagent for specific C-terminal labelling of peptides and proteins by carboxypeptidase Y catalyzed transpeptidation reactions. It derives from a biocytin.
IUPAC name: (2S)-6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-2-aminohexanamide
SMILES: N=C(O)[C@@H](N)CCCCN=C(O)CCCC[C@@H]1SC[C@@H]2N=C(O)N[C@@H]21
SELFIES: [N][=C][Branch1][C][O][C@@H1][Branch1][C][N][C][C][C][C][N][=C][Branch1][C][O][C][C][C][C][C@@H1][S][C][C@@H1][N][=C][Branch1][C][O][N][C@@H1][Ring1][=Branch1][Ring1][=Branch2]
InChI: InChI=1S/C16H29N5O3S/c17-10(15(18)23)5-3-4-8-19-13(22)7-2-1-6-12-14-11(9-25-12)20-16(24)21-14/h10-12,14H,1-9,17H2,(H2,18,23)(H,19,22)(H2,20,21,24)/t10-,11-,12-,14-/m0/s1
Topological polar surface area: 165.0
XLogP: -0.8
The molecule is a monounsaturated fatty acid anion that is the conjugate base of (9Z)-heptadecenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a long-chain fatty acid anion and a monounsaturated fatty acid anion. It is a conjugate base of a (9Z)-heptadecenoic acid.
IUPAC name: (Z)-heptadec-9-enoate
SMILES: CCCCCCC/C=C\CCCCCCCC(=O)[O-]
SELFIES: [C][C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C17H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19/h8-9H,2-7,10-16H2,1H3,(H,18,19)/p-1/b9-8-
Topological polar surface area: 40.1
XLogP: 7.6
The molecule is an amino oligosaccharide in which an alpha-L-fucosyl residue is linked (1->2) to the mannosyl residue furthest from the reducing end of an alpha-D-GalNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc linear heptasaccharide. It is a galactosamine oligosaccharide, a glucosamine oligosaccharide and an amino oligosaccharide.
IUPAC name: N-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4S,5S,6R)-4-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4S,5S,6R)-4-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4S,5S,6R)-4-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
SMILES: CC(O)=N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O[C@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7N=C(C)O)[C@H]6O[C@@H]6O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]6O)[C@H](O)[C@H]5N=C(C)O)[C@H]4O)[C@H](O)[C@H]3N=C(C)O)[C@H]2O)[C@@H](CO)O[C@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@@H1][C@@H1][Branch1][C][O][C@H1][Branch2][O][#C][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch2][#Branch2][#Branch2][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch2][Branch2][S][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch2][#Branch1][O][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch2][Branch1][P][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch2][Ring1][#Branch2][O][C@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][N][=C][Branch1][C][C][O][C@H1][Ring2][Ring1][Branch2][O][C@@H1][O][C@@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][=Branch2][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring2][=N][N][=C][Branch1][C][C][O][C@H1][Ring2][Branch1][O][O][C@H1][Branch1][C][O][C@H1][Ring2][=Branch1][=Branch1][N][=C][Branch1][C][C][O][C@H1][Ring2][#Branch1][Ring2][O][C@@H1][Branch1][Ring1][C][O][O][C@H1][Ring2][#Branch1][#C][O]
InChI: InChI=1S/C56H94N4O40/c1-13-29(72)38(81)39(82)53(86-13)100-48-47(99-50-26(58-15(3)69)34(77)30(73)18(6-61)88-50)33(76)21(9-64)91-56(48)96-44-24(12-67)93-52(28(37(44)80)60-17(5)71)98-46-32(75)20(8-63)90-55(41(46)84)95-43-23(11-66)92-51(27(36(43)79)59-16(4)70)97-45-31(74)19(7-62)89-54(40(45)83)94-42-22(10-65)87-49(85)25(35(42)78)57-14(2)68/h13,18-56,61-67,72-85H,6-12H2,1-5H3,(H,57,68)(H,58,69)(H,59,70)(H,60,71)/t13-,18+,19+,20+,21+,22+,23+,24+,25+,26+,27+,28+,29+,30-,31-,32-,33-,34+,35+,36+,37+,38+,39-,40+,41+,42+,43+,44+,45-,46-,47-,48+,49+,50+,51-,52-,53-,54-,55-,56-/m0/s1
Topological polar surface area: 680.0
XLogP: -14.9
The molecule is a flavanone glycoside that is carthamidin attached to a beta-D-glucopyranosyl residue at position 5 via a glycosidic linkage. It has a role as a plant metabolite. It is a flavanone glycoside, a trihydroxyflavanone and a member of 4'-hydroxyflavanones. It derives from a carthamidin.
IUPAC name: (2S)-6,7-dihydroxy-2-(4-hydroxyphenyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one
SMILES: O=C1C[C@@H](c2ccc(O)cc2)Oc2cc(O)c(O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c21
SELFIES: [O][=C][C][C@@H1][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][Branch2][Ring1][Branch1][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][=C][Ring2][Ring1][Ring2][Ring2][Ring1][#C]
InChI: InChI=1S/C21H22O11/c22-7-14-17(27)18(28)19(29)21(31-14)32-20-15-10(24)5-12(8-1-3-9(23)4-2-8)30-13(15)6-11(25)16(20)26/h1-4,6,12,14,17-19,21-23,25-29H,5,7H2/t12-,14+,17+,18-,19+,21-/m0/s1
Topological polar surface area: 186.0
XLogP: -0.3
The molecule is a dithiocarbamic ester that is 1,3,5-thiadiazinane with a thione moiety at position 2 and in which the hydrogens attached to the nitrogens are replaced by methyl groups. A fungicide, herbicide and nematicide, it is used prior to sowing or planting for the control of soil fungi, nematodes, bacteria and germinating weeds, and as fumigant for poultry litter and eggs to control Salmonella. It is a non-ozone-depleting alternative to methyl bromide. It has a role as a herbicide, a nematicide, an antibacterial agent and an antifungal agrochemical. It is a dithiocarbamic ester and a thiadiazinane.
IUPAC name: 3,5-dimethyl-1,3,5-thiadiazinane-2-thione
SMILES: CN1CSC(=S)N(C)C1
SELFIES: [C][N][C][S][C][=Branch1][C][=S][N][Branch1][C][C][C][Ring1][Branch2]
InChI: InChI=1S/C5H10N2S2/c1-6-3-7(2)5(8)9-4-6/h3-4H2,1-2H3
Topological polar surface area: 63.9
XLogP: 1.3
The molecule is a diterpene that has a dicyclopenta[a,d]cyclooctane skeleton containing a double bond at the 6a-7 position and which is substituted by methyl groups at positions 1 and 9a, a methylene group at position 4 and an isopropyl group at position 7 (the 1R,3aR,9aS,10aR isomer). A precursor for sordaricin, the aglycone of sodarin found in Sordaria araneosa. It has a role as a fungal metabolite. It is a diterpene, an organic tricyclic compound and an olefinic compound.
IUPAC name: (1R,3S,11R,14R)-3,14-dimethyl-10-methylidene-6-propan-2-yltricyclo[9.3.0.03,7]tetradec-6-ene
SMILES: C=C1CCC2=C(C(C)C)CC[C@@]2(C)C[C@@H]2[C@H](C)CC[C@@H]12
SELFIES: [C][=C][C][C][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][C][C@@][Ring1][Branch2][Branch1][C][C][C][C@@H1][C@H1][Branch1][C][C][C][C][C@@H1][Ring2][Ring1][Ring1][Ring1][=Branch1]
InChI: InChI=1S/C20H32/c1-13(2)16-10-11-20(5)12-18-15(4)6-8-17(18)14(3)7-9-19(16)20/h13,15,17-18H,3,6-12H2,1-2,4-5H3/t15-,17+,18-,20+/m1/s1
Topological polar surface area: 0.0
XLogP: 5.8
The molecule is a monocarboxylic acid that is 2-phenoxypropanoic acid in which the phenyl group is substituted at the para position by a (6-chloroquinoxalin-2-yl)oxy group. It is a quinoxaline derivative, an aromatic ether, a monocarboxylic acid and an organochlorine compound.
IUPAC name: 2-[4-(6-chloroquinoxalin-2-yl)oxyphenoxy]propanoic acid
SMILES: CC(Oc1ccc(Oc2cnc3cc(Cl)ccc3n2)cc1)C(=O)O
SELFIES: [C][C][Branch2][Ring1][S][O][C][=C][C][=C][Branch2][Ring1][Ring1][O][C][=C][N][=C][C][=C][Branch1][C][Cl][C][=C][C][Ring1][#Branch1][=N][Ring1][O][C][=C][Ring2][Ring1][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C17H13ClN2O4/c1-10(17(21)22)23-12-3-5-13(6-4-12)24-16-9-19-15-8-11(18)2-7-14(15)20-16/h2-10H,1H3,(H,21,22)
Topological polar surface area: 81.5
XLogP: 3.6
The molecule is a polyunsaturated fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (3Z,6Z)-dodecadienoyl-CoA; major species at pH 7.3. It is a polyunsaturated fatty acyl-CoA(4-) and a medium-chain fatty acyl-CoA(4-). It is a conjugate base of a (3Z,6Z)-dodecadienoyl-CoA.
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[[[[(3R)-4-[[3-[2-[(3Z,6Z)-dodeca-3,6-dienoyl]sulfanylethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] phosphate
SMILES: CCCCC/C=C\C/C=C\CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(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-]
SELFIES: [C][C][C][C][C][/C][=C][\C][/C][=C][\C][C][=Branch1][C][=O][S][C][C][N][=C][Branch1][C][O-1][C][C][N][=C][Branch1][C][O-1][C@H1][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][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]
InChI: InChI=1S/C33H54N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-24(42)61-17-16-35-23(41)14-15-36-31(45)28(44)33(2,3)19-54-60(51,52)57-59(49,50)53-18-22-27(56-58(46,47)48)26(43)32(55-22)40-21-39-25-29(34)37-20-38-30(25)40/h8-9,11-12,20-22,26-28,32,43-44H,4-7,10,13-19H2,1-3H3,(H,35,41)(H,36,45)(H,49,50)(H,51,52)(H2,34,37,38)(H2,46,47,48)/p-4/b9-8-,12-11-/t22-,26-,27-,28+,32-/m1/s1
Topological polar surface area: 400.0
XLogP: -2.0
The molecule is the conjugate base of uracil-5-carboxylic acid; major species at pH 7.3. It is a conjugate base of a uracil-5-carboxylic acid.
IUPAC name: 2,4-dioxo-1H-pyrimidine-5-carboxylate
SMILES: O=C(O)c1cnc(O)nc1[O-]
SELFIES: [O][=C][Branch1][C][O][C][=C][N][=C][Branch1][C][O][N][=C][Ring1][#Branch1][O-1]
InChI: InChI=1S/C5H4N2O4/c8-3-2(4(9)10)1-6-5(11)7-3/h1H,(H,9,10)(H2,6,7,8,11)/p-1
Topological polar surface area: 98.3
XLogP: -0.6
The molecule is the pyranose form of D-galactosamine. It has a role as a toxin. It is a D-galactosamine and a primary amino compound. It derives from a D-galactopyranose. It is a conjugate base of a 2-ammonio-2-deoxy-D-galactopyranose.
IUPAC name: (3R,4R,5R,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol
SMILES: N[C@H]1C(O)O[C@H](CO)[C@H](O)[C@@H]1O
SELFIES: [N][C@H1][C][Branch1][C][O][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@@H1][Ring1][#Branch2][O]
InChI: InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3-,4+,5-,6?/m1/s1
Topological polar surface area: 116.0
XLogP: -2.8
The molecule is a organosulfate oxoanion that is the conjugate base of 2-ethylhexyl sulfate, obtained by deprotonation of the sulfo group; major species at pH 7.3. It is a conjugate base of a 2-ethylhexyl sulfate.
IUPAC name: 2-ethylhexyl sulfate
SMILES: CCCCC(CC)COS(=O)(=O)[O-]
SELFIES: [C][C][C][C][C][Branch1][Ring1][C][C][C][O][S][=Branch1][C][=O][=Branch1][C][=O][O-1]
InChI: InChI=1S/C8H18O4S/c1-3-5-6-8(4-2)7-12-13(9,10)11/h8H,3-7H2,1-2H3,(H,9,10,11)/p-1
Topological polar surface area: 74.8
XLogP: 2.6
The molecule is a straight chain alkane composed of 4 carbon atoms. It has a role as a food propellant and a refrigerant. It is a gas molecular entity and an alkane.
IUPAC name: butane
SMILES: CCCC
SELFIES: [C][C][C][C]
InChI: InChI=1S/C4H10/c1-3-4-2/h3-4H2,1-2H3
Topological polar surface area: 0.0
XLogP: 2.9
The molecule is alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->3)-D-GalpNAc in which the configuration at the GalNAc anomeric carbon is alpha. It has a role as an epitope.
IUPAC name: (2S,4S,5R,6R)-5-acetamido-2-[(2R,3R,4S,5S,6R)-2-[(2S,3R,4R,5R,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
SMILES: CC(O)=N[C@@H]1[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@]3(C(=O)O)C[C@H](O)[C@@H](N=C(C)O)[C@H]([C@H](O)[C@H](O)CO)O3)[C@H]2O)[C@@H](O)[C@@H](CO)O[C@@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@@H1][C@@H1][Branch2][Branch1][=C][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch2][Ring2][=Branch2][O][C@][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C@H1][Branch1][C][O][C@@H1][Branch1][#Branch1][N][=C][Branch1][C][C][O][C@H1][Branch1][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O][O][Ring2][Ring1][Ring2][C@H1][Ring2][Ring1][=C][O][C@@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][C@@H1][Ring2][Ring2][=Branch2][O]
InChI: InChI=1S/C25H42N2O19/c1-7(31)26-13-9(33)3-25(24(40)41,45-20(13)15(35)10(34)4-28)46-21-17(37)12(6-30)43-23(18(21)38)44-19-14(27-8(2)32)22(39)42-11(5-29)16(19)36/h9-23,28-30,33-39H,3-6H2,1-2H3,(H,26,31)(H,27,32)(H,40,41)/t9-,10+,11+,12+,13+,14+,15+,16-,17-,18+,19+,20+,21-,22-,23-,25-/m0/s1
Topological polar surface area: 344.0
XLogP: -6.7