introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a triterpenoid saponin that is the monosaccharide derivative of (3beta,6beta)-3,6,23-trihydroxyolean-12-en-28-oic acid. It has been isolated from the stem bark of Kalopanax pictus. It has a role as an anti-inflammatory agent and a plant metabolite. It is a triterpenoid saponin, a pentacyclic triterpenoid, a beta-D-glucoside, a monosaccharide derivative, a carboxylic ester and a triol. It derives from a hydride of an oleanane.
IUPAC name: [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aS,6aR,6aS,6bR,8R,8aR,9R,10S,12aR,14bS)-8,10-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
SMILES: CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(CO)[C@@H]5[C@H](O)C[C@]43C)[C@@H]2C1
SELFIES: [C][C][Branch1][C][C][C][C][C@][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][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][C@][Branch1][C][C][C][=Branch2][Ring2][Branch1][=C][C][C@@H1][C@@][Branch1][C][C][C][C][C@H1][Branch1][C][O][C@@][Branch1][C][C][Branch1][Ring1][C][O][C@@H1][Ring1][O][C@H1][Branch1][C][O][C][C@][Ring1][S][Ring2][Ring1][Branch1][C][C@@H1][Ring2][Ring2][Branch2][C][Ring2][Ring2][=N]
InChI: InChI=1S/C36H58O10/c1-31(2)11-13-36(30(44)46-29-27(43)26(42)25(41)22(17-37)45-29)14-12-34(5)19(20(36)15-31)7-8-23-32(3)10-9-24(40)33(4,18-38)28(32)21(39)16-35(23,34)6/h7,20-29,37-43H,8-18H2,1-6H3/t20-,21+,22+,23+,24-,25+,26-,27+,28+,29-,32+,33+,34+,35+,36-/m0/s1
Topological polar surface area: 177.0
XLogP: 3.7
The molecule is the 2(1),2(2),17-trimethyl ester of (2S,2(1)R)-2(1),2(2)-dicarboxy-8-ethenyl-2,7,12,18-tetramethyl-2,2(1)-dihydrobenzo[b]porphyrin-13,17-dipropanoic acid. It is a beta-substituted porphyrin, a carboxylic acid and a methyl ester. It derives from a (2S,2(1)R)-2(1),2(2)-dicarboxy-8-ethenyl-2,7,12,18-tetramethyl-2,2(1)-dihydrobenzo[b]porphyrin-13,17-dipropanoic acid. It is an enantiomer of a (2R,2(1)S)-8-ethenyl-2(1),2(2)-bis(methoxycarbonyl)-17-(3-methoxy-3-oxopropyl)-2,7,12,18-tetramethyl-2,2(1)-dihydrobenzo[b]porphyrin-13-propanoic acid.
IUPAC name: 3-[(23R,24S)-14-ethenyl-22,23-bis(methoxycarbonyl)-5-(3-methoxy-3-oxopropyl)-4,10,15,24-tetramethyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3,5,7,9,11(27),12,14,16,18(25),19,21-dodecaen-9-yl]propanoic acid
SMILES: C=Cc1c(C)c2cc3nc(cc4[nH]c(cc5nc(cc1[nH]2)C(C)=C5CCC(=O)O)c(CCC(=O)OC)c4C)[C@]1(C)C3=CC=C(C(=O)OC)[C@@H]1C(=O)OC
SELFIES: [C][=C][C][=C][Branch1][C][C][C][=C][C][=N][C][=Branch2][Branch1][Ring2][=C][C][NH1][C][Branch2][Ring1][=N][C][=C][N][=C][Branch1][=Branch2][C][=C][Ring2][Ring1][C][NH1][Ring1][S][C][Branch1][C][C][=C][Ring1][=Branch2][C][C][C][=Branch1][C][=O][O][=C][Branch1][=Branch2][C][C][C][=Branch1][C][=O][O][C][C][=Ring2][Ring1][#Branch2][C][C@][Branch1][C][C][C][Ring2][Ring2][C][=C][C][=C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C@@H1][Ring1][O][C][=Branch1][C][=O][O][C]
InChI: InChI=1S/C41H42N4O8/c1-9-23-20(2)29-17-34-27-13-10-26(39(49)52-7)38(40(50)53-8)41(27,5)35(45-34)19-30-22(4)25(12-15-37(48)51-6)33(44-30)18-32-24(11-14-36(46)47)21(3)28(43-32)16-31(23)42-29/h9-10,13,16-19,38,42,44H,1,11-12,14-15H2,2-8H3,(H,46,47)/t38-,41+/m1/s1
Topological polar surface area: 174.0
XLogP: 4.9
The molecule is a monocarboxylic acid anion obtained from the deprotonation of the 3-hydroxy and 7-carboxy groups of carminic acid. Major species at pH 7.3. It is a monocarboxylic acid anion and a phenolate anion. It is a conjugate base of a carminic acid.
IUPAC name: 7-carboxy-4,6-dihydroxy-8-methyl-9,10-dioxo-2-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]anthracene-1,3-diolate
SMILES: Cc1c(C(=O)O)c([O-])cc2c1C(=O)c1c([O-])c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c(O)c1C2=O
SELFIES: [C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][O-1][=C][C][=C][Ring1][#Branch2][C][=Branch1][C][=O][C][=C][Branch1][C][O-1][C][Branch2][Ring1][Ring2][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][Branch1][C][O][C][Branch1][C][O][=C][Ring2][Ring1][Ring2][C][Ring2][Ring1][=Branch2][=O]
InChI: InChI=1S/C22H20O13/c1-4-8-5(2-6(24)9(4)22(33)34)13(25)10-11(15(8)27)16(28)12(18(30)17(10)29)21-20(32)19(31)14(26)7(3-23)35-21/h2,7,14,19-21,23-24,26,28-32H,3H2,1H3,(H,33,34)/p-2/t7-,14-,19+,20-,21+/m1/s1
Topological polar surface area: 248.0
XLogP: 1.3
The molecule is a deuterated compound that is L-alanine in which the alpha-hydrogen and the three methyl hydrogens are replaced by deuterium. It is a L-alpha-amino acid, an alanine and a deuterated compound.
IUPAC name: (2S)-2-amino-2,3,3,3-tetradeuteriopropanoic acid
SMILES: [2H]C([2H])([2H])[C@]([2H])(N)C(=O)O
SELFIES: [2H][C][Branch1][C][2H][Branch1][C][2H][C@][Branch1][C][2H][Branch1][C][N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1/i1D3,2D
Topological polar surface area: 63.3
XLogP: -3.0
The molecule is a lactam obtained via formal condensation of the carboxy group of an N-acetylneuraminyl residue and the amino group of the adjacent galactosamine residue in the ganglioside (2S,3R,4E)-3-hydroxy-2-(stearoylamino)octadec-4-en-1-yl N-acetylneuraminyl-(2->3)-beta-D-galactosaminyl-(1->4)-beta-D-glucoside. It is an oxaspiro compound, an azaspiro compound, a lactam and a ganglioside derivative.
IUPAC name: N-[(E,2S,3R)-1-[(2R,3R,4R,5S,6R)-5-[(2S,4'S,4aR,5S,5'R,6'R,7R,8R,8aR)-5'-acetamido-4',8-dihydroxy-7-(hydroxymethyl)-3-oxo-6'-[(1R,2R)-1,2,3-trihydroxypropyl]spiro[4,4a,5,7,8,8a-hexahydropyrano[4,3-b][1,4]oxazine-2,2'-oxane]-5-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxyoctadec-4-en-2-yl]octadecanamide
SMILES: CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@@H]3O[C@@]4(C[C@H](O)[C@@H](N=C(C)O)[C@H]([C@H](O)[C@H](O)CO)O4)C(O)=N[C@@H]23)[C@H](O)[C@H]1O)N=C(O)CCCCCCCCCCCCCCCCC
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][/C][=C][/C@@H1][Branch1][C][O][C@H1][Branch2][#Branch1][Ring1][C][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch2][Branch1][=N][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@@H1][O][C@@][Branch2][Ring1][#C][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][Ring1][P][C][Branch1][C][O][=N][C@@H1][Ring2][Ring1][=C][Ring2][Ring1][#Branch1][C@H1][Branch1][C][O][C@H1][Ring2][Ring2][Branch2][O][N][=C][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C59H107N3O19/c1-4-6-8-10-12-14-16-18-19-21-23-25-27-29-31-33-46(70)61-40(41(67)32-30-28-26-24-22-20-17-15-13-11-9-7-5-2)38-76-57-52(74)51(73)53(45(37-65)78-57)79-56-48-55(50(72)44(36-64)77-56)81-59(58(75)62-48)34-42(68)47(60-39(3)66)54(80-59)49(71)43(69)35-63/h30,32,40-45,47-57,63-65,67-69,71-74H,4-29,31,33-38H2,1-3H3,(H,60,66)(H,61,70)(H,62,75)/b32-30+/t40-,41+,42-,43+,44+,45+,47+,48+,49+,50-,51+,52+,53+,54+,55+,56-,57+,59-/m0/s1
Topological polar surface area: 345.0
XLogP: 7.9
The molecule is a glycophytoceramide having an alpha-lactosyl residue at the O-1 position and a hexacosanoyl group attached to the nitrogen. It has a role as an antigen.
IUPAC name: N-[(2S,3S,4R)-1-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]hexacosanamide
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCC(O)=N[C@@H](CO[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC
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][C][Branch1][C][O][=N][C@@H1][Branch2][Ring2][O][C][O][C@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][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@H1][Branch1][C][O][C@H1][Ring2][Ring1][Branch1][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C56H109NO14/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-47(61)57-43(48(62)44(60)38-36-34-32-30-28-16-14-12-10-8-6-4-2)42-68-55-53(67)51(65)54(46(41-59)70-55)71-56-52(66)50(64)49(63)45(40-58)69-56/h43-46,48-56,58-60,62-67H,3-42H2,1-2H3,(H,57,61)/t43-,44+,45+,46+,48-,49-,50-,51+,52+,53+,54+,55-,56-/m0/s1
Topological polar surface area: 248.0
XLogP: 13.9
The molecule is a 6-amino-5-oxocyclohex-2-ene-1-carboxylic acid in which both stereocentres have S-configuration. It is an enantiomer of a (1R,6R)-6-amino-5-oxocyclohex-2-ene-1-carboxylic acid. It is a tautomer of a (1S,6S)-6-ammonio-5-oxocyclohex-2-ene-1-carboxylate.
IUPAC name: (1S,6S)-6-amino-5-oxocyclohex-2-ene-1-carboxylic acid
SMILES: N[C@@H]1C(=O)CC=C[C@@H]1C(=O)O
SELFIES: [N][C@@H1][C][=Branch1][C][=O][C][C][=C][C@@H1][Ring1][#Branch1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C7H9NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-2,4,6H,3,8H2,(H,10,11)/t4-,6-/m0/s1
Topological polar surface area: 80.4
XLogP: -2.5
The molecule is a tripeptide zwitterion resulting from the transfer of a proton from the carboxy group to the amino group of Gly-Gly-Pro. Major microspecies at pH 7.3. It is a tautomer of a Gly-Gly-Pro.
IUPAC name: (2S)-1-[2-[(2-azaniumylacetyl)amino]acetyl]pyrrolidine-2-carboxylate
SMILES: NCC(O)=NCC(=O)N1CCC[C@H]1C(=O)O
SELFIES: [N][C][C][Branch1][C][O][=N][C][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C9H15N3O4/c10-4-7(13)11-5-8(14)12-3-1-2-6(12)9(15)16/h6H,1-5,10H2,(H,11,13)(H,15,16)/t6-/m0/s1
Topological polar surface area: 117.0
XLogP: -3.4
The molecule is a metal oxide with formula CeO2. It is used for polishing glass, in coatings for infra-red filters to prevent reflection, and as an oxidant and catalyst in organic synthesis. It is a cerium molecular entity and a metal oxide.
IUPAC name: dioxocerium
SMILES: [Ce].[O].[O]
SELFIES: [Ce].[OH0].[OH0]
InChI: InChI=1S/Ce.2O
Topological polar surface area: 34.1
The molecule is an N-acyl-sn-glycero-3-phosphoethanolamine in which the N-acyl group is specified as arachidonoyl (5Z,8Z,11Z,14Z-icosatetraenoyl). It derives from an arachidonic acid. It is a conjugate acid of a N-arachidonoyl-sn-glycero-3-phosphoethanolamine(1-).
IUPAC name: [(2R)-2,3-dihydroxypropyl] 2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]ethyl hydrogen phosphate
SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(O)=NCCOP(=O)(O)OC[C@H](O)CO
SELFIES: [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][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][Branch1][C][O][C][O]
InChI: InChI=1S/C25H44NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(29)26-20-21-32-34(30,31)33-23-24(28)22-27/h6-7,9-10,12-13,15-16,24,27-28H,2-5,8,11,14,17-23H2,1H3,(H,26,29)(H,30,31)/b7-6-,10-9-,13-12-,16-15-/t24-/m1/s1
Topological polar surface area: 125.0
XLogP: 3.5
The molecule is a member of the class of bipyridines that is 4,4'-bipyridine substituted at positions 2 and 2' by 4-fluoroaminophenyl and 4-methoxycyclohexanecarboxamido groups respectively. It is a member of bipyridines, a monocarboxylic acid amide, an ether, an organofluorine compound, an aromatic amine and a secondary amino compound.
IUPAC name: N-[4-[2-(4-fluoroanilino)pyridin-4-yl]pyridin-2-yl]-4-methoxycyclohexane-1-carboxamide
SMILES: COC1CCC(C(O)=Nc2cc(-c3ccnc(Nc4ccc(F)cc4)c3)ccn2)CC1
SELFIES: [C][O][C][C][C][C][Branch2][Ring2][Branch2][C][Branch1][C][O][=N][C][=C][C][Branch2][Ring1][#Branch1][C][=C][C][=N][C][Branch1][=N][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][Ring1][=C][=C][C][=N][Ring2][Ring1][Ring2][C][C][Ring2][Ring1][=N]
InChI: InChI=1S/C24H25FN4O2/c1-31-21-8-2-16(3-9-21)24(30)29-23-15-18(11-13-27-23)17-10-12-26-22(14-17)28-20-6-4-19(25)5-7-20/h4-7,10-16,21H,2-3,8-9H2,1H3,(H,26,28)(H,27,29,30)
Topological polar surface area: 76.1
XLogP: 4.0
The molecule is a polyunsaturated fatty acid anion that is the conjugate base of (18Z,21Z,24Z,27Z,30Z)-hexatriacontapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (18Z,21Z,24Z,27Z,30Z)-hexatriacontapentaenoic acid.
IUPAC name: (18Z,21Z,24Z,27Z,30Z)-hexatriaconta-18,21,24,27,30-pentaenoate
SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCCCCC(=O)[O-]
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][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C36H62O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36(37)38/h6-7,9-10,12-13,15-16,18-19H,2-5,8,11,14,17,20-35H2,1H3,(H,37,38)/p-1/b7-6-,10-9-,13-12-,16-15-,19-18-
Topological polar surface area: 40.1
XLogP: 14.9
The molecule is an iron coordination entity consisting of iron(III) coordinated to each of the hydroxy oxygens in the three catecholate units of vibriobactin. It derives from a vibriobactin.
IUPAC name: 3-[(4R,5S)-4-[3-[3-[(2,3-dioxidobenzoyl)amino]propyl-[(4S,5R)-2-(2,3-dioxidophenyl)-5-methyl-4,5-dihydro-1,3-oxazole-4-carbonyl]amino]propylcarbamoyl]-5-methyl-4,5-dihydro-1,3-oxazol-2-yl]benzene-1,2-diolate;iron(3+)
SMILES: C[C@@H]1OC(c2cccc([O-])c2[O-])=N[C@H]1C(O)=NCCCN(CCCN=C(O)c1cccc([O-])c1[O-])C(=O)[C@H]1N=C(c2cccc([O-])c2[O-])O[C@@H]1C.[Fe+3]
SELFIES: [C][C@@H1][O][C][Branch1][=N][C][=C][C][=C][C][Branch1][C][O-1][=C][Ring1][#Branch1][O-1][=N][C@H1][Ring1][=N][C][Branch1][C][O][=N][C][C][C][N][Branch2][Ring1][Branch1][C][C][C][N][=C][Branch1][C][O][C][=C][C][=C][C][Branch1][C][O-1][=C][Ring1][#Branch1][O-1][C][=Branch1][C][=O][C@H1][N][=C][Branch1][=N][C][=C][C][=C][C][Branch1][C][O-1][=C][Ring1][#Branch1][O-1][O][C@@H1][Ring1][=N][C].[Fe+3]
InChI: InChI=1S/C35H39N5O11.Fe/c1-18-26(38-33(50-18)21-9-4-12-24(42)29(21)45)32(48)37-15-7-17-40(16-6-14-36-31(47)20-8-3-11-23(41)28(20)44)35(49)27-19(2)51-34(39-27)22-10-5-13-25(43)30(22)46;/h3-5,8-13,18-19,26-27,41-46H,6-7,14-17H2,1-2H3,(H,36,47)(H,37,48);/q;+3/p-6/t18-,19+,26+,27-;/m0./s1
Topological polar surface area: 260.0
The molecule is conjugate base of bis(beta-glucosyluronic acid)bilirubin. It has a role as a human metabolite. It is a conjugate base of a bis(beta-glucosyluronic acid)bilirubin.
IUPAC name: (2S,3S,4S,5R,6S)-6-[3-[2-[[3-[3-[(2S,3R,4S,5S,6S)-6-carboxylato-3,4,5-trihydroxyoxan-2-yl]oxy-3-oxopropyl]-5-[(E)-(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-5-[(E)-(4-ethenyl-3-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoyloxy]-3,4,5-trihydroxyoxane-2-carboxylate
SMILES: C=CC1=C(C)/C(=C\c2[nH]c(Cc3[nH]c(/C=C4/N=C([O-])C(C)=C4C=C)c(C)c3CCC(=O)O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)c(CCC(=O)O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)c2C)N=C1[O-]
SELFIES: [C][=C][C][=C][Branch1][C][C][/C][=Branch2][Branch2][Branch2][=C][\C][NH1][C][Branch2][Branch1][O][C][C][NH1][C][Branch1][P][/C][=C][/N][=C][Branch1][C][O-1][C][Branch1][C][C][=C][Ring1][#Branch1][C][=C][=C][Branch1][C][C][C][=Ring1][S][C][C][C][=Branch1][C][=O][O][C@@H1][O][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][O][O][=C][Branch2][Ring1][=C][C][C][C][=Branch1][C][=O][O][C@@H1][O][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][O][O][C][=Ring2][Branch1][Branch2][C][N][=C][Ring2][Branch1][S][O-1]
InChI: InChI=1S/C45H52N4O18/c1-7-20-19(6)40(58)49-27(20)14-25-18(5)23(10-12-31(51)65-45-37(57)33(53)35(55)39(67-45)43(62)63)29(47-25)15-28-22(17(4)24(46-28)13-26-16(3)21(8-2)41(59)48-26)9-11-30(50)64-44-36(56)32(52)34(54)38(66-44)42(60)61/h7-8,13-14,32-39,44-47,52-57H,1-2,9-12,15H2,3-6H3,(H,48,59)(H,49,58)(H,60,61)(H,62,63)/p-2/b26-13+,27-14+/t32-,33-,34-,35-,36+,37+,38-,39-,44+,45+/m0/s1
Topological polar surface area: 363.0
XLogP: 1.1
The molecule is a 1-{2-[(7-chloro-1-benzothiophen-3-yl)methoxy]-2-(2,4-dichlorophenyl)ethyl}imidazole that is the active R-enantiomer of sertaconazole and is used (as its nitrate salt) for treatment of vulvovaginal candidiasis. The racemate itself is also used as a broad-spectrum antifungal drug. It has a role as an antibacterial drug, a non-steroidal anti-inflammatory drug, an EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor and an antipruritic drug. It is a 1-{2-[(7-chloro-1-benzothiophen-3-yl)methoxy]-2-(2,4-dichlorophenyl)ethyl}imidazole, a conazole antifungal drug and an imidazole antifungal drug. It is a conjugate base of an arasertaconazole(1+). It is an enantiomer of a (S)-sertaconazole.
IUPAC name: 1-[(2R)-2-[(7-chloro-1-benzothiophen-3-yl)methoxy]-2-(2,4-dichlorophenyl)ethyl]imidazole
SMILES: Clc1ccc([C@H](Cn2ccnc2)OCc2csc3c(Cl)cccc23)c(Cl)c1
SELFIES: [Cl][C][=C][C][=C][Branch2][Ring1][=C][C@H1][Branch1][=Branch2][C][N][C][=C][N][=C][Ring1][Branch1][O][C][C][=C][S][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch2][Ring1][#Branch1][C][Branch1][C][Cl][=C][Ring2][Ring1][#Branch2]
InChI: InChI=1S/C20H15Cl3N2OS/c21-14-4-5-16(18(23)8-14)19(9-25-7-6-24-12-25)26-10-13-11-27-20-15(13)2-1-3-17(20)22/h1-8,11-12,19H,9-10H2/t19-/m0/s1
Topological polar surface area: 55.3
XLogP: 6.3
The molecule is a hydroxy monocarboxylic acid anion that is the conjugate base of lactic acid, arising from deprotonation of the carboxy group. It has a role as a human metabolite and an Escherichia coli metabolite. It derives from a propionate. It is a conjugate base of a rac-lactic acid and a 2-hydroxypropanoic acid.
IUPAC name: 2-hydroxypropanoate
SMILES: CC(O)C(=O)[O-]
SELFIES: [C][C][Branch1][C][O][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/p-1
Topological polar surface area: 60.4
XLogP: 0.2
The molecule is trianion of F420-0 arising from deprotonation of the carboxylic acid and phosphate functions as well as the 3-position on the pyrimidinoquinoline ring system; major species at pH 7.3. It is an organophosphate oxoanion and a ribitol phosphate. It is a conjugate base of a F420-0.
IUPAC name: (2S)-2-[oxido-[(2R,3S,4S)-2,3,4-trihydroxy-5-(2-oxido-4,8-dioxo-3H-pyrimido[4,5-b]quinolin-10-yl)pentoxy]phosphoryl]oxypropanoate
SMILES: C[C@H](OP(=O)(O)OC[C@@H](O)[C@@H](O)[C@@H](O)Cn1c2cc(=O)ccc-2cc2c([O-])nc([O-])nc21)C(=O)[O-]
SELFIES: [C][C@H1][Branch2][Branch1][Branch1][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][N][C][=C][C][=Branch1][C][=O][C][=C][C][Ring1][#Branch1][=C][C][=C][Branch1][C][O-1][N][=C][Branch1][C][O-1][N][=C][Ring1][Branch2][Ring1][P][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C19H22N3O12P/c1-8(18(28)29)34-35(31,32)33-7-14(25)15(26)13(24)6-22-12-5-10(23)3-2-9(12)4-11-16(22)20-19(30)21-17(11)27/h2-5,8,13-15,24-26H,6-7H2,1H3,(H,28,29)(H,31,32)(H2,20,21,27,30)/p-3/t8-,13-,14+,15-/m0/s1
Topological polar surface area: 244.0
XLogP: -2.0
The molecule is a cinnamate ester obtained by the formal condensation of the carboxy group of trans-caffeic acid with 2-methylbutane-1,2,3-triol and in which the hydroxy group at position 4 is replaced by a 2,3,4-trihydroxy-2-methylbutyl]oxy group. Isolated from the whole plants of Evolvulus alsinoides, it exhibits characteristics of an Ayurvedic crude drug. It has a role as a metabolite and a drug. It is a polyol and a cinnamate ester. It derives from a trans-caffeic acid.
IUPAC name: [(2S,3S)-2,3,4-trihydroxy-3-methylbutyl] (E)-3-[3-hydroxy-4-[(2R,3R)-2,3,4-trihydroxy-2-methylbutoxy]phenyl]prop-2-enoate
SMILES: C[C@](O)(CO)[C@@H](O)COC(=O)/C=C/c1ccc(OC[C@@](C)(O)[C@H](O)CO)c(O)c1
SELFIES: [C][C@][Branch1][C][O][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C][O][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][Branch1][S][O][C][C@@][Branch1][C][C][Branch1][C][O][C@H1][Branch1][C][O][C][O][C][Branch1][C][O][=C][Ring1][S]
InChI: InChI=1S/C19H28O10/c1-18(26,10-21)16(24)9-28-17(25)6-4-12-3-5-14(13(22)7-12)29-11-19(2,27)15(23)8-20/h3-7,15-16,20-24,26-27H,8-11H2,1-2H3/b6-4+/t15-,16+,18+,19-/m1/s1
Topological polar surface area: 177.0
XLogP: -1.7
The molecule is the organic bromide salt of a 5alpha androstane compound having 3alpha-hydroxy-, 17beta-acetoxy-, 2beta-morpholino- and 16beta-N-allyllyrrolidinium substituents. It has a role as a neuromuscular agent and a muscle relaxant. It is an organic bromide salt and a quaternary ammonium salt. It contains a rocuronium. It derives from a hydride of a 5alpha-androstane.
IUPAC name: [(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-3-hydroxy-10,13-dimethyl-2-morpholin-4-yl-16-(1-prop-2-enylpyrrolidin-1-ium-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate;bromide
SMILES: C=CC[N+]1([C@H]2C[C@H]3[C@@H]4CC[C@H]5C[C@H](O)[C@@H](N6CCOCC6)C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2OC(C)=O)CCCC1.[Br-]
SELFIES: [C][=C][C][N+1][Branch2][Branch1][=Branch1][C@H1][C][C@H1][C@@H1][C][C][C@H1][C][C@H1][Branch1][C][O][C@@H1][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][C@][Ring1][=N][Branch1][C][C][C@H1][Ring2][Ring1][C][C][C][C@][Ring2][Ring1][=Branch1][Branch1][C][C][C@H1][Ring2][Ring1][#Branch2][O][C][Branch1][C][C][=O][C][C][C][C][Ring2][Ring2][Ring1].[Br-1]
InChI: InChI=1S/C32H53N2O4.BrH/c1-5-14-34(15-6-7-16-34)28-20-26-24-9-8-23-19-29(36)27(33-12-17-37-18-13-33)21-32(23,4)25(24)10-11-31(26,3)30(28)38-22(2)35;/h5,23-30,36H,1,6-21H2,2-4H3;1H/q+1;/p-1/t23-,24+,25-,26-,27-,28-,29-,30-,31-,32-;/m0./s1
Topological polar surface area: 59.0
The molecule is an unspecified mixture of (2R)- and 2(S)-D-gluco-heptonic acid. It is a monocarboxylic acid and a carbohydrate acid. It is a conjugate acid of a (2xi)-D-gluco-heptonate.
IUPAC name: (3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoic acid
SMILES: O=C(O)C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
SELFIES: [O][=C][Branch1][C][O][C][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O]
InChI: InChI=1S/C7H14O8/c8-1-2(9)3(10)4(11)5(12)6(13)7(14)15/h2-6,8-13H,1H2,(H,14,15)/t2-,3-,4+,5-,6?/m1/s1
Topological polar surface area: 159.0
XLogP: -4.0
The molecule is a glucotriose that is D-glucopyranose in which the hydroxy groups at positions 3 and 6 have each been converted into the corresponding beta-D-glucopyranosyl derivative. It derives from a laminarabiose and a gentiobiose.
IUPAC name: (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3R,4S,5R)-3,5,6-trihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]oxane-3,4,5-triol
SMILES: OC[C@H]1O[C@@H](OC[C@H]2OC(O)[C@H](O)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
SELFIES: [O][C][C@H1][O][C@@H1][Branch2][Ring2][#Branch2][O][C][C@H1][O][C][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][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@@H1][Ring2][Ring1][Ring2][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][#C][O]
InChI: InChI=1S/C18H32O16/c19-1-4-7(21)10(24)12(26)17(32-4)30-3-6-9(23)15(14(28)16(29)31-6)34-18-13(27)11(25)8(22)5(2-20)33-18/h4-29H,1-3H2/t4-,5-,6-,7-,8-,9-,10+,11+,12-,13-,14-,15+,16?,17-,18+/m1/s1
Topological polar surface area: 269.0
XLogP: -6.3
The molecule is an organic sulfide and a carbamate ester. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, a carbamate insecticide, an agrochemical and a molluscicide. It derives from a methomyl.
IUPAC name: methyl (1E)-N-[[[(E)-1-methylsulfanylethylideneamino]oxycarbonylamino]sulfanylcarbamoyloxy]ethanimidothioate
SMILES: CS/C(C)=N/OC(O)=NSN=C(O)O/N=C(\C)SC
SELFIES: [C][S][/C][Branch1][C][C][=N][/O][C][Branch1][C][O][=N][S][N][=C][Branch1][C][O][O][/N][=C][Branch1][C][\C][S][C]
InChI: InChI=1S/C8H14N4O4S3/c1-5(17-3)9-15-7(13)11-19-12-8(14)16-10-6(2)18-4/h1-4H3,(H,11,13)(H,12,14)/b9-5+,10-6+
Topological polar surface area: 177.0
XLogP: 2.1