introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is an amino acid zwitterion that is the zwitterionic form of O-(3-O-beta-D-galactosyl-N-acetyl-alpha-D-galactosaminyl)-L-serine arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3. It is a tautomer of an O-(3-O-beta-D-galactosyl-N-acetyl-alpha-D-galactosaminyl)-L-serine.
IUPAC name: (2S)-3-[(2S,3R,4R,5R,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-azaniumylpropanoate
SMILES: CC(O)=N[C@H]1[C@@H](OC[C@H](N)C(=O)O)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@H1][C@@H1][Branch1][N][O][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@@H1][Ring1][S][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]
InChI: InChI=1S/C17H30N2O13/c1-5(22)19-9-14(32-17-13(26)12(25)10(23)7(2-20)31-17)11(24)8(3-21)30-16(9)29-4-6(18)15(27)28/h6-14,16-17,20-21,23-26H,2-4,18H2,1H3,(H,19,22)(H,27,28)/t6-,7+,8+,9+,10-,11-,12-,13+,14+,16-,17-/m0/s1
Topological polar surface area: 255.0
XLogP: -6.6
The molecule is a trisaccharide derivative consisting of three 3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl units in a linear sequence with an O-allyl group at the anomeric centre. It has a role as an antigen.
IUPAC name: (2R,4R,5R,6R)-2-[(2R)-2-[(2R,3R,4R,6R)-6-carboxy-6-[(2R,4R,5R,6R)-2-carboxy-6-[(1R)-1,2-dihydroxyethyl]-5-hydroxy-2-prop-2-enoxyoxan-4-yl]oxy-3,4-dihydroxyoxan-2-yl]-2-hydroxyethoxy]-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxane-2-carboxylic acid
SMILES: C=CCO[C@]1(C(=O)O)C[C@@H](O[C@]2(C(=O)O)C[C@@H](O)[C@@H](O)[C@@H]([C@H](O)CO[C@]3(C(=O)O)C[C@@H](O)[C@@H](O)[C@@H]([C@H](O)CO)O3)O2)[C@@H](O)[C@@H]([C@H](O)CO)O1
SELFIES: [C][=C][C][O][C@][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C@@H1][Branch2][Branch1][=C][O][C@][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Branch2][Ring2][Ring2][C@H1][Branch1][C][O][C][O][C@][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Branch1][#Branch1][C@H1][Branch1][C][O][C][O][O][Ring1][#C][O][Ring2][Ring1][=C][C@@H1][Branch1][C][O][C@@H1][Branch1][#Branch1][C@H1][Branch1][C][O][C][O][O][Ring2][Ring2][=N]
InChI: InChI=1S/C27H42O22/c1-2-3-44-26(23(40)41)6-15(18(37)20(48-26)13(33)8-29)46-27(24(42)43)5-11(31)17(36)21(49-27)14(34)9-45-25(22(38)39)4-10(30)16(35)19(47-25)12(32)7-28/h2,10-21,28-37H,1,3-9H2,(H,38,39)(H,40,41)(H,42,43)/t10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,25-,26-,27-/m1/s1
Topological polar surface area: 370.0
XLogP: -5.4
The molecule is a member of imidazolines and a carboxamidine. It has a role as a sympathomimetic agent and a nasal decongestant. It is a conjugate base of a tetryzoline(1+).
IUPAC name: 2-(1,2,3,4-tetrahydronaphthalen-1-yl)-4,5-dihydro-1H-imidazole
SMILES: c1ccc2c(c1)CCCC2C1=NCCN1
SELFIES: [C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][C][Ring1][#Branch1][C][=N][C][C][N][Ring1][Branch1]
InChI: InChI=1S/C13H16N2/c1-2-6-11-10(4-1)5-3-7-12(11)13-14-8-9-15-13/h1-2,4,6,12H,3,5,7-9H2,(H,14,15)
Topological polar surface area: 24.4
XLogP: 1.8
The molecule is a 3alpha-hydroxy steroid, a 7alpha-hydroxy steroid, a 12alpha-hydroxy steroid, a 24-hydroxy steroid, a 26-hydroxy steroid and a 27-hydroxy steroid. It derives from a hydride of a 5beta-cholestane.
IUPAC name: (3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(2R,5R)-5,7-dihydroxy-6-(hydroxymethyl)heptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol
SMILES: C[C@H](CC[C@@H](O)C(CO)CO)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
SELFIES: [C][C@H1][Branch1][=C][C][C][C@@H1][Branch1][C][O][C][Branch1][Ring1][C][O][C][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][=N][C][C@H1][Branch1][C][O][C@][Ring2][Ring1][Branch1][Ring2][Ring1][C][C]
InChI: InChI=1S/C27H48O6/c1-15(4-7-22(31)16(13-28)14-29)19-5-6-20-25-21(12-24(33)27(19,20)3)26(2)9-8-18(30)10-17(26)11-23(25)32/h15-25,28-33H,4-14H2,1-3H3/t15-,17+,18-,19-,20+,21+,22-,23-,24+,25+,26+,27-/m1/s1
Topological polar surface area: 121.0
XLogP: 2.7
The molecule is a carbobicyclic compound that is bicyclo[4.1.0]heptane substituted by methyl groups at positions 3, 7 and 7. It is a terpenoid fundamental parent, a monoterpene and a carbobicyclic compound.
IUPAC name: 3,7,7-trimethylbicyclo[4.1.0]heptane
SMILES: CC1CCC2C(C1)C2(C)C
SELFIES: [C][C][C][C][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][Ring2][Branch1][C][C][C]
InChI: InChI=1S/C10H18/c1-7-4-5-8-9(6-7)10(8,2)3/h7-9H,4-6H2,1-3H3
Topological polar surface area: 0.0
XLogP: 3.9
The molecule is a triterpenoid saponin that is primulagenin A attached to a tetrasaccharide residue at position 3 via a glycosidic linkage. It has been isolated from the aerial parts of Lysimachia clethroides. It has a role as a plant metabolite. It is a diol, a pentacyclic triterpenoid, a tetrasaccharide derivative and a triterpenoid saponin. It derives from a primulagenin A. It derives from a hydride of an oleanane.
IUPAC name: (2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S)-2-[[(3S,4aR,6aR,6bS,8R,8aS,12aS,14aR,14bR)-8-hydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES: CC1(C)CC[C@]2(CO)[C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
SELFIES: [C][C][Branch1][C][C][C][C][C@][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C][C@][Branch1][C][C][C][=Branch2][Branch2][#Branch2][=C][C][C@@H1][C@@][Branch1][C][C][C][C][C@H1][Branch2][=Branch1][Branch2][O][C@@H1][O][C][C@H1][Branch2][Ring2][Ring2][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][O][C][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][Branch2][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][N][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][Branch1][C][C][Branch1][C][C][C@@H1][Ring2][Branch1][C][C][C][C@][Ring2][Branch1][=Branch1][Ring2][Branch1][O][C][C@@H1][Ring2][=Branch1][Ring1][C][Ring2][=Branch1][Branch2]
InChI: InChI=1S/C52H86O21/c1-47(2)14-15-52(22-55)24(16-47)23-8-9-30-49(5)12-11-32(48(3,4)29(49)10-13-50(30,6)51(23,7)17-31(52)57)71-45-41(73-44-40(65)37(62)34(59)26(18-53)68-44)36(61)28(21-67-45)70-46-42(38(63)35(60)27(19-54)69-46)72-43-39(64)33(58)25(56)20-66-43/h8,24-46,53-65H,9-22H2,1-7H3/t24-,25+,26+,27+,28-,29-,30+,31+,32-,33-,34+,35+,36-,37-,38-,39+,40+,41+,42+,43-,44-,45-,46-,49-,50+,51+,52+/m0/s1
Topological polar surface area: 337.0
XLogP: 0.7
The molecule is an organic thiophosphate, a C-nitro compound and an organothiophosphate insecticide. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an EC 3.1.1.8 (cholinesterase) inhibitor, an acaricide, an agrochemical, an avicide and a mouse metabolite. It derives from a 4-nitrophenol.
IUPAC name: diethoxy-(4-nitrophenoxy)-sulfanylidene-lambda5-phosphane
SMILES: CCOP(=S)(OCC)Oc1ccc([N+](=O)[O-])cc1
SELFIES: [C][C][O][P][=Branch1][C][=S][Branch1][Ring2][O][C][C][O][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2]
InChI: InChI=1S/C10H14NO5PS/c1-3-14-17(18,15-4-2)16-10-7-5-9(6-8-10)11(12)13/h5-8H,3-4H2,1-2H3
Topological polar surface area: 106.0
XLogP: 3.8
The molecule is a very long-chain omega-3 fatty acid that is octacosanoic acid having five double bonds located at positions 13, 16, 19, 22 and 25 (the 13Z,16Z,19Z,22Z,25Z-isomer). It is an omega-3 fatty acid and an octacosapentaenoic acid. It is a conjugate acid of a (13Z,16Z,19Z,22Z,25Z)-octacosapentaenoate.
IUPAC name: (13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoic acid
SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCC(=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][=Branch1][C][=O][O]
InChI: InChI=1S/C28H46O2/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/h3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-27H2,1H3,(H,29,30)/b4-3-,7-6-,10-9-,13-12-,16-15-
Topological polar surface area: 37.3
XLogP: 9.9
The molecule is an L-valine derivative that is the amide obtained by formal condensation of the carboxy group of L-valine with the amino group of 2-naphthylamine. It has a role as a chromogenic compound. It is a N-(2-naphthyl)carboxamide, an amino acid amide and a L-valine derivative.
IUPAC name: (2S)-2-amino-3-methyl-N-naphthalen-2-ylbutanamide
SMILES: CC(C)[C@H](N)C(O)=Nc1ccc2ccccc2c1
SELFIES: [C][C][Branch1][C][C][C@H1][Branch1][C][N][C][Branch1][C][O][=N][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]
InChI: InChI=1S/C15H18N2O/c1-10(2)14(16)15(18)17-13-8-7-11-5-3-4-6-12(11)9-13/h3-10,14H,16H2,1-2H3,(H,17,18)/t14-/m0/s1
Topological polar surface area: 55.1
XLogP: 2.8
The molecule is a glucotriose that is D-glucopyranose in which the hydroxy groups at positions 2 and 4 have been converted into the corresponding beta-D-glucopyranosyl and alpha-D-glucopyranosyl derivatives, respectively. It derives from a maltose and a sophorose.
IUPAC name: (2R,3R,4S,5S,6R)-2-[(2R,3S,4S,5R)-4,6-dihydroxy-2-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES: OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O
SELFIES: [O][C][C@H1][O][C@H1][Branch2][Ring2][#Branch2][O][C@H1][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][Branch1][C][O][O][C@@H1][Ring2][Ring1][Ring2][C][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(22)9(24)11(26)17(31-4)33-14-6(3-21)30-16(29)15(13(14)28)34-18-12(27)10(25)8(23)5(2-20)32-18/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 a 3-hydroxy steroid that is (22E)-19-norcholesta-1,3,5(10),22-tetraene substituted by a hydroxy group at position 3.It is isolated from the Hainan soft coral Dendronephthya studeri. It has a role as a coral metabolite.
IUPAC name: (8S,9S,13R,14S,17R)-13-methyl-17-[(E,2R)-6-methylhept-3-en-2-yl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol
SMILES: CC(C)C/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]12C
SELFIES: [C][C][Branch1][C][C][C][/C][=C][/C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][C@H1][Ring1][O][C][C][C@][Ring2][Ring1][C][Ring1][#C][C]
InChI: InChI=1S/C26H38O/c1-17(2)6-5-7-18(3)24-12-13-25-23-10-8-19-16-20(27)9-11-21(19)22(23)14-15-26(24,25)4/h5,7,9,11,16-18,22-25,27H,6,8,10,12-15H2,1-4H3/b7-5+/t18-,22-,23-,24-,25+,26-/m1/s1
Topological polar surface area: 20.2
XLogP: 8.2
The molecule is a linear amino trisaccharide consisting of a galactosyl residue at the non-reducing end linked beta-(1->3) to an N-acetylgalactosaminyl residue, which is in turn linked beta-(1->3) to a beta-galactose unit at the reducing end. It is an amino trisaccharide and a glucosamine oligosaccharide.
IUPAC name: N-[(2S,3R,4R,5S,6R)-5-hydroxy-6-(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide
SMILES: CC(O)=N[C@H]1[C@H](O[C@@H]2[C@@H](O)[C@H](O)O[C@H](CO)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@H1][C@H1][Branch2][Ring1][Branch1][O][C@@H1][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][O][C@H1][Branch1][Ring1][C][O][C@@H1][Ring1][#Branch2][O][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][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]
InChI: InChI=1S/C20H35NO16/c1-5(25)21-9-16(36-20-14(30)13(29)10(26)6(2-22)35-20)11(27)8(4-24)34-19(9)37-17-12(28)7(3-23)33-18(32)15(17)31/h6-20,22-24,26-32H,2-4H2,1H3,(H,21,25)/t6-,7-,8-,9-,10+,11-,12+,13+,14-,15-,16-,17+,18-,19+,20+/m1/s1
Topological polar surface area: 278.0
XLogP: -5.8
The molecule is a dicarboxylic acid dianion obtained by deprotonation of both carboxy groups of 3-methyladipic acid. It has a role as a human urinary metabolite. It is a dicarboxylic acid dianion and a 3-methyladipate. It is a conjugate base of a 3-methyladipic acid.
IUPAC name: 3-methylhexanedioate
SMILES: CC(CCC(=O)[O-])CC(=O)[O-]
SELFIES: [C][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C7H12O4/c1-5(4-7(10)11)2-3-6(8)9/h5H,2-4H2,1H3,(H,8,9)(H,10,11)/p-2
Topological polar surface area: 80.3
XLogP: 1.7
The molecule is an alpha,beta-unsaturated monocarboxylic acid that is acrylic acid in which the hydrogen at position 2 is substituted by an ethyl group. It has a role as a mammalian metabolite. It derives from an acrylic acid. It is a conjugate acid of a 2-ethylacrylate.
IUPAC name: 2-methylidenebutanoic acid
SMILES: C=C(CC)C(=O)O
SELFIES: [C][=C][Branch1][Ring1][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C5H8O2/c1-3-4(2)5(6)7/h2-3H2,1H3,(H,6,7)
Topological polar surface area: 37.3
XLogP: 1.2
The molecule is an androstane-3,17-diol that is 5alpha-androstane substituted by beta-hydroxy groups at positions 3 and 17. It is a metabolite of dihydrotestosterone. It has a role as a human metabolite and a Daphnia magna metabolite. It is a 3beta-hydroxy steroid, a 17beta-hydroxy steroid and an androstane-3,17-diol.
IUPAC name: (3S,5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
SMILES: C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12
SELFIES: [C][C@][C][C][C@H1][Branch1][C][O][C][C@@H1][Ring1][#Branch1][C][C][C@@H1][C@@H1][Ring1][O][C][C][C@][Branch1][C][C][C@@H1][Branch1][C][O][C][C][C@@H1][Ring1][O][Ring1][#Branch1]
InChI: InChI=1S/C19H32O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-17,20-21H,3-11H2,1-2H3/t12-,13-,14-,15-,16-,17-,18-,19-/m0/s1
Topological polar surface area: 40.5
XLogP: 4.2
The molecule is a triazolopyridine that is 5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyridin-3(2H)-one which is substituted at position 2 by a 2,4-dichloro-5-(prop-2-yn-1-yloxy)phenyl group. A protoporphyrinogen oxidase inhibitor, it is used as a herbicide to control weeds in fruit crops such as pineapple, citrus, melons, and grapes. Not approved for use within the European Union. It has a role as an EC 1.3.3.4 (protoporphyrinogen oxidase) inhibitor. It is a triazolopyridine, a terminal acetylenic compound and a dichlorobenzene.
IUPAC name: 2-(2,4-dichloro-5-prop-2-ynoxyphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILES: C#CCOc1cc(-n2nc3n(c2=O)CCCC3)c(Cl)cc1Cl
SELFIES: [C][#C][C][O][C][=C][C][Branch1][P][N][N][=C][N][Branch1][Branch1][C][Ring1][Branch1][=O][C][C][C][C][Ring1][Branch2][=C][Branch1][C][Cl][C][=C][Ring1][P][Cl]
InChI: InChI=1S/C15H13Cl2N3O2/c1-2-7-22-13-9-12(10(16)8-11(13)17)20-15(21)19-6-4-3-5-14(19)18-20/h1,8-9H,3-7H2
Topological polar surface area: 45.1
XLogP: 2.9
The molecule is a carbohydrate derivative consisting of beta-D-galactose having a 1-carboxyethylidene group masking the 3-and 4-positions. It is a carbohydrate derivative and a cyclic ketal. It derives from a D-galactopyranose.
IUPAC name: (2R,3aS,4R,6R,7R,7aR)-6,7-dihydroxy-4-(hydroxymethyl)-2-methyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2-carboxylic acid
SMILES: C[C@@]1(C(=O)O)O[C@@H]2[C@@H](O)[C@H](O)O[C@H](CO)[C@@H]2O1
SELFIES: [C][C@@][Branch1][=Branch1][C][=Branch1][C][=O][O][O][C@@H1][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][O][C@H1][Branch1][Ring1][C][O][C@@H1][Ring1][#Branch2][O][Ring1][S]
InChI: InChI=1S/C9H14O8/c1-9(8(13)14)16-5-3(2-10)15-7(12)4(11)6(5)17-9/h3-7,10-12H,2H2,1H3,(H,13,14)/t3-,4-,5+,6-,7-,9+/m1/s1
Topological polar surface area: 126.0
XLogP: -2.4
The molecule is the conjugate acid of deacetoxyvindoline arising from protonation of the tertiary amino group; major species at pH 7.3. It is a conjugate acid of a deacetoxyvindoline.
IUPAC name: methyl (1S,9R,10R,12R,19S)-12-ethyl-10-hydroxy-5-methoxy-8-methyl-8-aza-16-azoniapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate
SMILES: CC[C@]12C=CCN3CC[C@@]4(c5ccc(OC)cc5[NH+](C)[C@H]4[C@@](O)(C(=O)OC)C1)[C@@H]32
SELFIES: [C][C][C@][C][=C][C][N][C][C][C@@][Branch2][Ring2][Ring2][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][NH1+1][Branch1][C][C][C@H1][Ring1][N][C@@][Branch1][C][O][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][Ring2][Ring1][#Branch2][C@@H1][Ring2][Ring1][#Branch1][Ring2][Ring1][O]
InChI: InChI=1S/C23H30N2O4/c1-5-21-9-6-11-25-12-10-22(18(21)25)16-8-7-15(28-3)13-17(16)24(2)19(22)23(27,14-21)20(26)29-4/h6-9,13,18-19,27H,5,10-12,14H2,1-4H3/p+1/t18-,19+,21-,22+,23+/m0/s1
Topological polar surface area: 63.4
XLogP: 2.8
The molecule is a benzamide obtained by formal condensation between the carboxy group of 2-chloro-4-(methylsulfonyl)benzoic acid and the anilino group of 4-chloro-3-(pyridin-2-yl)aniline. Used for the treatment metastatic basal cell carcinoma. It has a role as an antineoplastic agent, a SMO receptor antagonist, a Hedgehog signaling pathway inhibitor and a teratogenic agent. It is a sulfone, a member of benzamides, a member of pyridines and a member of monochlorobenzenes.
IUPAC name: 2-chloro-N-(4-chloro-3-pyridin-2-ylphenyl)-4-methylsulfonylbenzamide
SMILES: CS(=O)(=O)c1ccc(C(O)=Nc2ccc(Cl)c(-c3ccccn3)c2)c(Cl)c1
SELFIES: [C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][O][C][Branch1][C][O][=N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][Ring1][=N][C][Branch1][C][Cl][=C][Ring2][Ring1][#Branch1]
InChI: InChI=1S/C19H14Cl2N2O3S/c1-27(25,26)13-6-7-14(17(21)11-13)19(24)23-12-5-8-16(20)15(10-12)18-4-2-3-9-22-18/h2-11H,1H3,(H,23,24)
Topological polar surface area: 84.5
XLogP: 3.8
The molecule is an amino nonasaccharide that consists of the disaccharide beta-D-GlcpNAc-(1->4)-D-GlcpNAc having a branched heptamannosyl moiety attached at position 4. It is an amino nonasaccharide, a glucosamine oligosaccharide and a (Hex)6,7(HexNAc)2.
IUPAC name: N-[(3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3S,4S,5R,6R)-4-[(2R,3S,4S,5S,6R)-4,5-dihydroxy-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-6-[[(2S,3S,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]-3,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-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]2[C@H](O)[C@@H](N=C(C)O)C(O)O[C@@H]2CO)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO[C@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@@H](O)[C@H](O[C@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H](O)[C@@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H]2O)[C@@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@H1][C@H1][Branch2][Ring1][#Branch2][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][#Branch1][N][=C][Branch1][C][C][O][C][Branch1][C][O][O][C@@H1][Ring1][N][C][O][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch2][#Branch2][#C][O][C@@H1][O][C@H1][Branch2][Branch1][#C][C][O][C@H1][O][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@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][S][O][C@@H1][Branch1][C][O][C@H1][Branch2][Branch1][=N][O][C@H1][O][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@H1][Branch1][C][O][C@@H1][Ring2][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][=Branch1][N][O][C@@H1][Ring2][Branch2][Branch1][O]
InChI: InChI=1S/C58H98N2O46/c1-12(67)59-23-32(76)45(18(7-65)93-50(23)89)102-51-24(60-13(2)68)33(77)46(19(8-66)98-51)103-57-44(88)48(105-58-49(106-56-42(86)37(81)28(72)17(6-64)97-56)38(82)29(73)20(101-58)9-90-52-39(83)34(78)25(69)14(3-61)94-52)31(75)22(100-57)11-92-54-43(87)47(104-55-41(85)36(80)27(71)16(5-63)96-55)30(74)21(99-54)10-91-53-40(84)35(79)26(70)15(4-62)95-53/h14-58,61-66,69-89H,3-11H2,1-2H3,(H,59,67)(H,60,68)/t14-,15-,16-,17-,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-,57+,58-/m1/s1
Topological polar surface area: 761.0
XLogP: -18.1
The molecule is a 3-oxo-fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of 3-oxo-octacosanoyl-CoA (3-oxomontanoyl-CoA). It is a 3-oxo-fatty acyl-CoA(4-), an 11,12-saturated fatty acyl-CoA(4-) and a very long-chain 3-oxoacyl-CoA(4-). It is a conjugate base of a 3-oxo-octacosanoyl-CoA.
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[2-(3-oxooctacosanoylsulfanyl)ethylamino]propyl]amino]butoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)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][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][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/C49H88N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-37(57)32-40(59)78-31-30-51-39(58)28-29-52-47(62)44(61)49(2,3)34-71-77(68,69)74-76(66,67)70-33-38-43(73-75(63,64)65)42(60)48(72-38)56-36-55-41-45(50)53-35-54-46(41)56/h35-36,38,42-44,48,60-61H,4-34H2,1-3H3,(H,51,58)(H,52,62)(H,66,67)(H,68,69)(H2,50,53,54)(H2,63,64,65)/p-4/t38-,42-,43-,44+,48-/m1/s1
Topological polar surface area: 417.0
XLogP: 6.6
The molecule is a 3-hydroxykynurenine. It has a role as a Saccharomyces cerevisiae metabolite and a mouse metabolite. It is a tautomer of a 3-hydroxy-L-kynurenine zwitterion.
IUPAC name: (2S)-2-amino-4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid
SMILES: Nc1c(O)cccc1C(=O)C[C@H](N)C(=O)O
SELFIES: [N][C][=C][Branch1][C][O][C][=C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C10H12N2O4/c11-6(10(15)16)4-8(14)5-2-1-3-7(13)9(5)12/h1-3,6,13H,4,11-12H2,(H,15,16)/t6-/m0/s1
Topological polar surface area: 127.0
XLogP: -2.5