introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is an organic heterotetracyclic compound with formula C23H27ClO7 isolated from Chaetomium globosum. It is a diastereoisomer of chaetomugilin A (which has a significantly different optical rotation). It has a role as a Chaetomium metabolite. It is an enone, a lactol, a delta-lactone, an organochlorine compound and an organic heterotetracyclic compound.
IUPAC name: 8-chloro-12-hydroxy-5-[(E)-4-hydroxy-3-methylpent-1-enyl]-10,13,14-trimethyl-4,11,15-trioxatetracyclo[8.7.0.02,7.012,17]heptadeca-2,5,7-triene-9,16-dione
SMILES: CC(O)C(C)/C=C/C1=CC2=C(Cl)C(=O)C3(C)OC4(O)C(C)C(C)OC(=O)C4C3C2=CO1
SELFIES: [C][C][Branch1][C][O][C][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][C][Branch1][C][C][O][C][=Branch1][C][=O][C][Ring1][#Branch2][C][Ring1][=C][C][Ring2][Ring1][Ring2][=C][O][Ring2][Ring1][Branch2]
InChI: InChI=1S/C23H27ClO7/c1-10(12(3)25)6-7-14-8-15-16(9-29-14)17-18-21(27)30-13(4)11(2)23(18,28)31-22(17,5)20(26)19(15)24/h6-13,17-18,25,28H,1-5H3/b7-6+
Topological polar surface area: 102.0
XLogP: 2.0
The molecule is an aminoquinoline that is 1,3-di(piperazin-1-yl)propane in which the nitrogen at position 4 of each of the piperazine moieties is replaced by a 7-chloroquinolin-4-yl group. It has a role as an antimalarial. It is a N-arylpiperazine, an organochlorine compound and an aminoquinoline.
IUPAC name: 7-chloro-4-[4-[3-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]propyl]piperazin-1-yl]quinoline
SMILES: Clc1ccc2c(N3CCN(CCCN4CCN(c5ccnc6cc(Cl)ccc56)CC4)CC3)ccnc2c1
SELFIES: [Cl][C][=C][C][=C][C][Branch2][Ring2][N][N][C][C][N][Branch2][Ring1][S][C][C][C][N][C][C][N][Branch2][Ring1][C][C][=C][C][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][O][Ring1][#Branch1][C][C][Ring1][P][C][C][Ring2][Ring1][#Branch2][=C][C][=N][C][Ring2][Ring1][S][=C][Ring2][Ring2][Ring2]
InChI: InChI=1S/C29H32Cl2N6/c30-22-2-4-24-26(20-22)32-8-6-28(24)36-16-12-34(13-17-36)10-1-11-35-14-18-37(19-15-35)29-7-9-33-27-21-23(31)3-5-25(27)29/h2-9,20-21H,1,10-19H2
Topological polar surface area: 38.7
XLogP: 5.6
The molecule is a member of the class of 4-pyridones that is nygerone B in which the N-phenyl substituent has been fluorinated at the para position. It has been isolated from Aspergillus niger ATCC 1015. It has a role as an Aspergillus metabolite. It is a monocarboxylic acid amide, a member of 4-pyridones, a member of monofluorobenzenes and a biaryl. It derives from a nygerone B.
IUPAC name: 6-benzyl-1-(4-fluorophenyl)-4-oxopyridine-3-carboxamide
SMILES: N=C(O)c1cn(-c2ccc(F)cc2)c(Cc2ccccc2)cc1=O
SELFIES: [N][=C][Branch1][C][O][C][=C][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][Ring2][Ring1][Ring2][=O]
InChI: InChI=1S/C19H15FN2O2/c20-14-6-8-15(9-7-14)22-12-17(19(21)24)18(23)11-16(22)10-13-4-2-1-3-5-13/h1-9,11-12H,10H2,(H2,21,24)
Topological polar surface area: 63.4
XLogP: 3.5
The molecule is pentaanion of (R)-methylmalonyl-CoA arising from deprotonation of phosphate, diphosphate and carboxylic acid functions. It has a role as a human metabolite. It is a conjugate base of a (R)-methylmalonyl-CoA.
IUPAC name: (2R)-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]-2-methyl-3-oxopropanoate
SMILES: C[C@H](C(=O)[O-])C(=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@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][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/C25H40N7O19P3S/c1-12(23(37)38)24(39)55-7-6-27-14(33)4-5-28-21(36)18(35)25(2,3)9-48-54(45,46)51-53(43,44)47-8-13-17(50-52(40,41)42)16(34)22(49-13)32-11-31-15-19(26)29-10-30-20(15)32/h10-13,16-18,22,34-35H,4-9H2,1-3H3,(H,27,33)(H,28,36)(H,37,38)(H,43,44)(H,45,46)(H2,26,29,30)(H2,40,41,42)/p-5/t12-,13-,16-,17-,18+,22-/m1/s1
Topological polar surface area: 440.0
XLogP: -5.0
The molecule is a 2-oxo monocarboxylic acid. It derives from a 2-oxoglutaramic acid. It is a conjugate acid of a N-methyl-2-oxoglutaramate.
IUPAC name: 5-(methylamino)-2,5-dioxopentanoic acid
SMILES: CN=C(O)CCC(=O)C(=O)O
SELFIES: [C][N][=C][Branch1][C][O][C][C][C][=Branch1][C][=O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C6H9NO4/c1-7-5(9)3-2-4(8)6(10)11/h2-3H2,1H3,(H,7,9)(H,10,11)
Topological polar surface area: 83.5
XLogP: -1.1
The molecule is a derivative of L-tyrosine having a methyl group at the alpha-position and an additional hydroxy group at the 3-position on the phenyl ring. It has a role as a hapten, an antihypertensive agent, an alpha-adrenergic agonist, a peripheral nervous system drug and a sympatholytic agent. It is a L-tyrosine derivative and a non-proteinogenic L-alpha-amino acid.
IUPAC name: (2S)-2-amino-3-(3,4-dihydroxyphenyl)-2-methylpropanoic acid
SMILES: C[C@](N)(Cc1ccc(O)c(O)c1)C(=O)O
SELFIES: [C][C@][Branch1][C][N][Branch1][S][C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][C][=Branch1][C][=O][O]
InChI: InChI=1S/C10H13NO4/c1-10(11,9(14)15)5-6-2-3-7(12)8(13)4-6/h2-4,12-13H,5,11H2,1H3,(H,14,15)/t10-/m0/s1
Topological polar surface area: 104.0
XLogP: -1.9
The molecule is a glycoside that consists of the linear trisaccharide beta-D-Manp-(1->2)-beta-D-Manp-(1->2)-alpha-D-Manp having a 2-aminoethoxy moiety at the reducing-end anomeric centre. It derives from a beta-D-Manp-(1->2)-beta-D-Manp-(1->2)-alpha-D-Manp and an ethanolamine.
IUPAC name: (2S,3S,4S,5S,6R)-2-[(2S,3S,4S,5S,6R)-2-[(2S,3S,4S,5S,6R)-2-(2-aminoethoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES: NCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
SELFIES: [N][C][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][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@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Ring1][#Branch2][O]
InChI: InChI=1S/C20H37NO16/c21-1-2-32-19-16(13(29)10(26)7(4-23)34-19)37-20-17(14(30)11(27)8(5-24)35-20)36-18-15(31)12(28)9(25)6(3-22)33-18/h6-20,22-31H,1-5,21H2/t6-,7-,8-,9-,10-,11-,12+,13+,14+,15+,16+,17+,18+,19+,20+/m1/s1
Topological polar surface area: 284.0
XLogP: -6.2
The molecule is a 3-sn-phosphatidyl-L-serine in which the two phosphatidyl acyl groups are specified as lauroyl (dodecanoyl). It is a 3-sn-phosphatidyl-L-serine and a dodecanoate ester. It is a conjugate acid of a 1,2-dilauroyl-sn-glycero-3-phosphoserine(1-).
IUPAC name: (2S)-2-amino-3-[[(2R)-2,3-di(dodecanoyloxy)propoxy]-hydroxyphosphoryl]oxypropanoic acid
SMILES: CCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](N)C(=O)O)OC(=O)CCCCCCCCCCC
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C@H1][Branch2][Ring1][Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C30H58NO10P/c1-3-5-7-9-11-13-15-17-19-21-28(32)38-23-26(24-39-42(36,37)40-25-27(31)30(34)35)41-29(33)22-20-18-16-14-12-10-8-6-4-2/h26-27H,3-25,31H2,1-2H3,(H,34,35)(H,36,37)/t26-,27+/m1/s1
Topological polar surface area: 172.0
XLogP: 5.6
The molecule is a very long-chain primary fatty alcohol that is tetracosane in which a hydrogen attached to one of the terminal carbons is replaced by a hydroxy group. It has been isolated from a variety of plants, including grape seeds, evening primrose (Oenothera biennis), pitaya fruits (Hylocereus polyrhizus and Hylocereus undatus), and the flowers of Arabian jasmine (Jasminum sambac). It has a role as a plant metabolite. It is a fatty alcohol 24:0 and a very long-chain primary fatty alcohol. It derives from a hydride of a tetracosane.
IUPAC name: tetracosan-1-ol
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCO
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][O]
InChI: InChI=1S/C24H50O/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/h25H,2-24H2,1H3
Topological polar surface area: 20.2
XLogP: 11.6
The molecule is a carbohydrate-containing antibiotic isolated from the fermentation broth of Trichothecium sp. It exhibits marked antifungal activity against the Candida species. It has a role as a metabolite and an antifungal agent. It is a member of resorcinols, a member of benzyl alcohols, a secondary alcohol, a carboxylic ester, a glycoside, a disaccharide derivative and a carbohydrate-containing antibiotic. It derives from an all-trans-7-hydroxyhexadeca-2,4,8,10-tetraenoic acid and a (2E,4Z)-8-hydroxydeca-2,4-dienoic acid.
IUPAC name: [(2S,3R,4R,5R,6R)-5-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(1R)-1-hydroxy-2-[(2E,4Z)-8-hydroxydeca-2,4-dienoyl]oxyethyl]oxolan-2-yl]oxy-2-[2,4-dihydroxy-6-(hydroxymethyl)phenoxy]-3-hydroxy-6-(hydroxymethyl)oxan-4-yl] (2E,4E,8E,10E)-7-hydroxyhexadeca-2,4,8,10-tetraenoate
SMILES: CCCCC/C=C/C=C/C(O)C/C=C/C=C/C(=O)O[C@@H]1[C@@H](O)[C@H](Oc2c(O)cc(O)cc2CO)O[C@H](CO)[C@H]1O[C@@H]1O[C@@H]([C@H](O)COC(=O)/C=C/C=C\CCC(O)CC)[C@H](O)[C@H]1O
SELFIES: [C][C][C][C][C][/C][=C][/C][=C][/C][Branch1][C][O][C][/C][=C][/C][=C][/C][=Branch1][C][=O][O][C@@H1][C@@H1][Branch1][C][O][C@H1][Branch2][Ring1][C][O][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][=C][Ring1][Branch2][C][O][O][C@H1][Branch1][Ring1][C][O][C@H1][Ring2][Ring1][Ring2][O][C@@H1][O][C@@H1][Branch2][Ring1][#Branch1][C@H1][Branch1][C][O][C][O][C][=Branch1][C][=O][/C][=C][/C][=C][\C][C][C][Branch1][C][O][C][C][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][=Branch1][O]
InChI: InChI=1S/C45H64O18/c1-3-5-6-7-8-9-14-19-30(49)20-15-12-17-22-36(54)60-43-39(57)45(61-40-28(25-46)23-31(50)24-32(40)51)59-34(26-47)42(43)63-44-38(56)37(55)41(62-44)33(52)27-58-35(53)21-16-11-10-13-18-29(48)4-2/h8-12,14-17,19,21-24,29-30,33-34,37-39,41-52,55-57H,3-7,13,18,20,25-27H2,1-2H3/b9-8+,11-10-,15-12+,19-14+,21-16+,22-17+/t29?,30?,33-,34-,37-,38-,39-,41+,42-,43-,44+,45+/m1/s1
Topological polar surface area: 292.0
XLogP: 3.5
The molecule is dianion of N-acetylphosphinothricin obtained by deprotonation of carboxylic acid and phosphinate functions. It is a conjugate base of a N-acetylphosphinothricin.
IUPAC name: 2-acetamido-4-[methyl(oxido)phosphoryl]butanoate
SMILES: CC([O-])=NC(CCP(C)(=O)O)C(=O)[O-]
SELFIES: [C][C][Branch1][C][O-1][=N][C][Branch1][O][C][C][P][Branch1][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C7H14NO5P/c1-5(9)8-6(7(10)11)3-4-14(2,12)13/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11)(H,12,13)/p-2
Topological polar surface area: 109.0
XLogP: -1.2
The molecule is a member of the class of 1-benzofurans that is a lignan obtained by cyclodimerisation of ferulic acid. It has a role as a bacterial xenobiotic metabolite. It is an alpha,beta-unsaturated monocarboxylic acid, a member of 1-benzofurans, an aldehyde, a lignan and a member of guaiacols. It derives from a ferulic acid. It is a conjugate acid of a (+)-DCA-CL(1-). It is an enantiomer of a (-)-DCA-CL.
IUPAC name: (E)-3-[(2S,3S)-3-formyl-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoic acid
SMILES: COc1cc([C@H]2Oc3c(OC)cc(/C=C/C(=O)O)cc3[C@@H]2C=O)ccc1O
SELFIES: [C][O][C][=C][C][Branch2][Ring1][=N][C@H1][O][C][=C][Branch1][Ring1][O][C][C][=C][Branch1][Branch2][/C][=C][/C][=Branch1][C][=O][O][C][=C][Ring1][=N][C@@H1][Ring1][S][C][=O][=C][C][=C][Ring2][Ring1][Branch2][O]
InChI: InChI=1S/C20H18O7/c1-25-16-9-12(4-5-15(16)22)19-14(10-21)13-7-11(3-6-18(23)24)8-17(26-2)20(13)27-19/h3-10,14,19,22H,1-2H3,(H,23,24)/b6-3+/t14-,19+/m0/s1
Topological polar surface area: 102.0
XLogP: 2.2
The molecule is a member of the class of ethanolamines that is aminoethanol in which the hydrogens of the amino group are replaced by ethyl groups. It is a member of ethanolamines, a tertiary amino compound and a primary alcohol. It derives from an ethanolamine. It derives from a hydride of a triethylamine.
IUPAC name: 2-(diethylamino)ethanol
SMILES: CCN(CC)CCO
SELFIES: [C][C][N][Branch1][Ring1][C][C][C][C][O]
InChI: InChI=1S/C6H15NO/c1-3-7(4-2)5-6-8/h8H,3-6H2,1-2H3
Topological polar surface area: 23.5
XLogP: 0.3
The molecule is an enoate ester obtained by formal condensation of the carboxy group of methacrylic acid with the hydroxy group of glycidol. It is an enoate ester and an epoxide. It derives from a methacrylic acid and a glycidol.
IUPAC name: oxiran-2-ylmethyl 2-methylprop-2-enoate
SMILES: C=C(C)C(=O)OCC1CO1
SELFIES: [C][=C][Branch1][C][C][C][=Branch1][C][=O][O][C][C][C][O][Ring1][Ring1]
InChI: InChI=1S/C7H10O3/c1-5(2)7(8)10-4-6-3-9-6/h6H,1,3-4H2,2H3
Topological polar surface area: 38.8
XLogP: 0.8
The molecule is a carbamate ester that is phenyl methylcarbamate which is substituted by a chloro group at position 2 and by methyl groups at positions 4 and 5, respectively. It is an insecticide used in the the control of poultry ectoparasites. It has a role as a carbamate insecticide, an EC 3.1.1.7 (acetylcholinesterase) inhibitor and an acaricide. It is a member of monochlorobenzenes and a carbamate ester.
IUPAC name: (2-chloro-4,5-dimethylphenyl) N-methylcarbamate
SMILES: CN=C(O)Oc1cc(C)c(C)cc1Cl
SELFIES: [C][N][=C][Branch1][C][O][O][C][=C][C][Branch1][C][C][=C][Branch1][C][C][C][=C][Ring1][Branch2][Cl]
InChI: InChI=1S/C10H12ClNO2/c1-6-4-8(11)9(5-7(6)2)14-10(13)12-3/h4-5H,1-3H3,(H,12,13)
Topological polar surface area: 38.3
XLogP: 2.7
The molecule is a hydrochloride that is the dihydrochloride of ethylenediamine. It has a role as an allergen. It derives from an ethylenediamine.
IUPAC name: ethane-1,2-diamine;dihydrochloride
SMILES: Cl.Cl.NCCN
SELFIES: [Cl].[Cl].[N][C][C][N]
InChI: InChI=1S/C2H8N2.2ClH/c3-1-2-4;;/h1-4H2;2*1H
Topological polar surface area: 52.0
The molecule is an (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (17R)-17-hydroxystearic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a monocarboxylic acid and an (omega-1)-hydroxy fatty acid ascaroside. It derives from a (R)-17-hydroxyoctadecanoic acid. It is a conjugate acid of an ascr#32(1-).
IUPAC name: (17R)-17-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyoctadecanoic acid
SMILES: C[C@H](CCCCCCCCCCCCCCCC(=O)O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O
SELFIES: [C][C@H1][Branch2][Ring1][Branch1][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][O][C@@H1][O][C@@H1][Branch1][C][C][C@H1][Branch1][C][O][C][C@H1][Ring1][Branch2][O]
InChI: InChI=1S/C24H46O6/c1-19(29-24-22(26)18-21(25)20(2)30-24)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-23(27)28/h19-22,24-26H,3-18H2,1-2H3,(H,27,28)/t19-,20+,21-,22-,24-/m1/s1
Topological polar surface area: 96.2
XLogP: 6.4
The molecule is a 3-[2-chloro-4-(methylsulfonyl)benzoyl]-4-(phenylthio)bicyclo[3.2.1]oct-3-en-2-one that has (1R,5S) configuration. The proherbicide benzobicyclon is a racemate consisting of equimolar amounts of this compound and its enantiomer. It is an enantiomer of a (1S,5R)-benzobicyclon.
IUPAC name: (1R,5S)-3-(2-chloro-4-methylsulfonylbenzoyl)-4-phenylsulfanylbicyclo[3.2.1]oct-3-en-2-one
SMILES: CS(=O)(=O)c1ccc(C(=O)C2=C(Sc3ccccc3)[C@H]3CC[C@H](C3)C2=O)c(Cl)c1
SELFIES: [C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][#C][C][=Branch1][C][=O][C][=C][Branch1][#Branch2][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][C][C][C@H1][Branch1][Ring2][C][Ring1][Branch1][C][Ring1][#C][=O][C][Branch1][C][Cl][=C][Ring2][Ring1][=Branch2]
InChI: InChI=1S/C22H19ClO4S2/c1-29(26,27)16-9-10-17(18(23)12-16)21(25)19-20(24)13-7-8-14(11-13)22(19)28-15-5-3-2-4-6-15/h2-6,9-10,12-14H,7-8,11H2,1H3/t13-,14+/m1/s1
Topological polar surface area: 102.0
XLogP: 4.4
The molecule is a member of the class of furans that is furan-2-ol in which the hydrogen at position 5 has been replaced by a undeca-3,5,7-trien-1-yl group. The configuration of the undecatrienyl double bonds is not stated. It has a role as an antifungal agent and a fungal metabolite.
IUPAC name: 5-[(3E,5E,7E)-undeca-3,5,7-trienyl]furan-2-ol
SMILES: CCC/C=C/C=C/C=C/CCc1ccc(O)o1
SELFIES: [C][C][C][/C][=C][/C][=C][/C][=C][/C][C][C][=C][C][=C][Branch1][C][O][O][Ring1][=Branch1]
InChI: InChI=1S/C15H20O2/c1-2-3-4-5-6-7-8-9-10-11-14-12-13-15(16)17-14/h4-9,12-13,16H,2-3,10-11H2,1H3/b5-4+,7-6+,9-8+
Topological polar surface area: 33.4
XLogP: 4.9
The molecule is an S-substituted glutathione that is glutathione in which the hydrogen of the thiol has been replaced by a hexyl group (PDB entry: 1PN9).
IUPAC name: (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-hexylsulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
SMILES: CCCCCCSC[C@H](N=C(O)CC[C@H](N)C(=O)O)C(O)=NCC(=O)O
SELFIES: [C][C][C][C][C][C][S][C][C@H1][Branch1][P][N][=C][Branch1][C][O][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O][C][Branch1][C][O][=N][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C16H29N3O6S/c1-2-3-4-5-8-26-10-12(15(23)18-9-14(21)22)19-13(20)7-6-11(17)16(24)25/h11-12H,2-10,17H2,1H3,(H,18,23)(H,19,20)(H,21,22)(H,24,25)/t11-,12-/m0/s1
Topological polar surface area: 184.0
XLogP: -1.8
The molecule is a phosphatidylethanolamine in which the phosphatidyl acyl groups at C-1 and C-2 are palmitoyl and oleoyl respectively. It is a phosphatidylethanolamine and a (18R,21S)-24-amino-21-hydroxy-21-oxido-15-oxo-16,20,22-trioxa-21lambdalambda(5)-phosphatetracosan-18-yl icosanoate.
IUPAC name: [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] (Z)-octadec-9-enoate
SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCCN
SELFIES: [C][C][C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][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][O][C][C][N]
InChI: InChI=1S/C39H76NO8P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-39(42)48-37(36-47-49(43,44)46-34-33-40)35-45-38(41)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,37H,3-16,19-36,40H2,1-2H3,(H,43,44)/b18-17-
Topological polar surface area: 134.0
XLogP: 10.4
The molecule is a alpha-D-GalpA-(1->4)-D-GalpA in which the anomeric hydroxy group has alpha- configuration. It has a role as a bacterial xenobiotic metabolite. It is a conjugate acid of an alpha-D-GalpA-(1->4)-alpha-D-GalpA(2-).
IUPAC name: (2S,3R,4S,5R,6S)-6-[(2S,3R,4R,5R,6S)-2-carboxy-4,5,6-trihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: O=C(O)[C@H]1O[C@H](O[C@@H]2[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]2C(=O)O)[C@H](O)[C@@H](O)[C@H]1O
SELFIES: [O][=C][Branch1][C][O][C@H1][O][C@H1][Branch2][Ring1][Branch2][O][C@@H1][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][O][C@@H1][Ring1][=Branch2][C][=Branch1][C][=O][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Ring2][Ring1][Branch1][O]
InChI: InChI=1S/C12H18O13/c13-1-2(14)7(9(18)19)25-12(5(1)17)24-6-3(15)4(16)11(22)23-8(6)10(20)21/h1-8,11-17,22H,(H,18,19)(H,20,21)/t1-,2+,3+,4+,5+,6+,7-,8-,11-,12-/m0/s1
Topological polar surface area: 224.0
XLogP: -4.2
The molecule is a member of the class of xanthones that is 9H-xanthen-9-one substituted by hydroxy groups at positions 1, 2, 6 and 8. It has a role as a plant metabolite. It is a member of xanthones and a polyphenol.
IUPAC name: 1,2,6,8-tetrahydroxyxanthen-9-one
SMILES: O=c1c2c(O)cc(O)cc2oc2ccc(O)c(O)c12
SELFIES: [O][=C][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][=C][Ring1][Branch2][O][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring2][Ring1][C][Ring1][Branch2]
InChI: InChI=1S/C13H8O6/c14-5-3-7(16)10-9(4-5)19-8-2-1-6(15)12(17)11(8)13(10)18/h1-4,14-17H
Topological polar surface area: 107.0
XLogP: 2.1
The molecule is a taxane diterpenoid that is taxa-4(20),11-diene in which the 5alpha, 9alpha, 10beta and 13alpha hydrogens have been replaced by acetoxy groups. It is a prominent secondary metabolite of yew heartwood. It has a role as a metabolite. It is a taxane diterpenoid, an acetate ester and a carbotricyclic compound.
IUPAC name: [(1R,3R,5S,8R,9R,10R,13S)-9,10,13-triacetyloxy-8,12,15,15-tetramethyl-4-methylidene-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate
SMILES: C=C1[C@@H](OC(C)=O)CC[C@]2(C)[C@@H]1C[C@@H]1C[C@H](OC(C)=O)C(C)=C([C@@H](OC(C)=O)[C@@H]2OC(C)=O)C1(C)C
SELFIES: [C][=C][C@@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][C][C@][Branch1][C][C][C@@H1][Ring1][O][C][C@@H1][C][C@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][Branch1][C][C][=C][Branch2][Ring1][Ring2][C@@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@@H1][Ring2][Ring1][Ring2][O][C][Branch1][C][C][=O][C][Ring2][Ring1][Branch1][Branch1][C][C][C]
InChI: InChI=1S/C28H40O8/c1-14-21-12-20-13-23(34-17(4)30)15(2)24(27(20,7)8)25(35-18(5)31)26(36-19(6)32)28(21,9)11-10-22(14)33-16(3)29/h20-23,25-26H,1,10-13H2,2-9H3/t20-,21-,22+,23+,25-,26+,28-/m1/s1
Topological polar surface area: 105.0
XLogP: 3.2
The molecule is an alpha-amino acid that is valeric acid which is substituted at position 2 by an amino group. It derives from a valeric acid.
IUPAC name: 2-aminopentanoic acid
SMILES: CCCC(N)C(=O)O
SELFIES: [C][C][C][C][Branch1][C][N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C5H11NO2/c1-2-3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)
Topological polar surface area: 63.3
XLogP: -2.1
The molecule is a benzoxadiazole that is 2,1,3-benzoxadiazole which is substituted at positions 4 and 7 by (5-carboxypentyl)amino and nitro groups, respectively. It has a role as a fluorochrome. It is a benzoxadiazole, a C-nitro compound, a secondary amino compound and an epsilon-amino acid.
IUPAC name: 6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanoic acid
SMILES: O=C(O)CCCCCNc1ccc([N+](=O)[O-])c2nonc12
SELFIES: [O][=C][Branch1][C][O][C][C][C][C][C][N][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=N][O][N][=C][Ring1][N][Ring1][Branch1]
InChI: InChI=1S/C12H14N4O5/c17-10(18)4-2-1-3-7-13-8-5-6-9(16(19)20)12-11(8)14-21-15-12/h5-6,13H,1-4,7H2,(H,17,18)
Topological polar surface area: 134.0
XLogP: 1.6
The molecule is an organosulfinic acid that is benzenesulfinic acid in which the hydrogen at position 2 has been replaced by a 2-hydroxyphenyl group. It is a member of hydroxybiphenyls and an organosulfinic acid. It is a conjugate acid of a 2'-hydroxybiphenyl-2-sulfinate.
IUPAC name: 2-(2-hydroxyphenyl)benzenesulfinic acid
SMILES: O=S(O)c1ccccc1-c1ccccc1O
SELFIES: [O][=S][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][O]
InChI: InChI=1S/C12H10O3S/c13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)16(14)15/h1-8,13H,(H,14,15)
Topological polar surface area: 76.7
XLogP: 2.4
The molecule is an (S)-nicotine N(1')-oxide in which the N(1')-methyl group is on the opposite side of the pyrrolidine ring to the pyridine substituent. The major species at pH 7.3.
IUPAC name: 3-[(1S,2S)-1-methyl-1-oxidopyrrolidin-1-ium-2-yl]pyridine
SMILES: C[N@+]1([O-])CCC[C@H]1c1cccnc1
SELFIES: [C][N@+1][Branch1][C][O-1][C][C][C][C@H1][Ring1][=Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1]
InChI: InChI=1S/C10H14N2O/c1-12(13)7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-,12-/m0/s1
Topological polar surface area: 31.0
XLogP: 0.7