introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is an ergostanoid that is (5alpha)-ergosta-8,24(28)-diene substituted by a beta-hydroxy group at position 3 and an oxo group at position 7. It has been isolated from Aspergillus ochraceus. It has a role as an Aspergillus metabolite. It is a 3beta-hydroxy steroid, a 7-oxo steroid and an ergostanoid. It derives from a hydride of a 5alpha-ergostane.
IUPAC name: (3S,5R,10S,13R,14R,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,4,5,6,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one
SMILES: C=C(CC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1CC3=O)C(C)C
SELFIES: [C][=C][Branch2][Ring2][#Branch2][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C][=C][Branch1][=Branch2][C][C][C@][Ring1][=Branch2][Ring1][=Branch1][C][C@@][Branch1][C][C][C][C][C@H1][Branch1][C][O][C][C@@H1][Ring1][Branch2][C][C][Ring1][S][=O][C][Branch1][C][C][C]
InChI: InChI=1S/C28H44O2/c1-17(2)18(3)7-8-19(4)22-9-10-23-26-24(12-14-28(22,23)6)27(5)13-11-21(29)15-20(27)16-25(26)30/h17,19-23,29H,3,7-16H2,1-2,4-6H3/t19-,20-,21+,22-,23+,27+,28-/m1/s1
Topological polar surface area: 37.3
XLogP: 7.1
The molecule is a sphingoid that is hexadecasphinganine substituted at position 15 by a methyl group. It is a sphingoid and an aminodiol. It is a conjugate base of a 15-methylhexadecasphinganine(1+).
IUPAC name: (2S,3R)-2-amino-15-methylhexadecane-1,3-diol
SMILES: CC(C)CCCCCCCCCCC[C@@H](O)[C@@H](N)CO
SELFIES: [C][C][Branch1][C][C][C][C][C][C][C][C][C][C][C][C][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][N][C][O]
InChI: InChI=1S/C17H37NO2/c1-15(2)12-10-8-6-4-3-5-7-9-11-13-17(20)16(18)14-19/h15-17,19-20H,3-14,18H2,1-2H3/t16-,17+/m0/s1
Topological polar surface area: 66.5
XLogP: 5.0
The molecule is an icosanoid anion that is the conjugate base of 5-HEPE arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is an icosanoid anion, a long-chain fatty acid anion, a polyunsaturated fatty acid anion, a hydroxy fatty acid anion and a HEPE(1-). It is a conjugate base of a 5-HEPE.
IUPAC name: (6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-pentaenoate
SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C=C\C(O)CCCC(=O)[O-]
SELFIES: [C][C][/C][=C][\C][/C][=C][\C][/C][=C][\C][/C][=C][\C][=C][\C][Branch1][C][O][C][C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(21)17-15-18-20(22)23/h3-4,6-7,9-10,12-14,16,19,21H,2,5,8,11,15,17-18H2,1H3,(H,22,23)/p-1/b4-3-,7-6-,10-9-,13-12-,16-14+
Topological polar surface area: 60.4
XLogP: 5.2
The molecule is a 4-hydroxy-L-glutamic acid. It has a role as a Saccharomyces cerevisiae metabolite. It derives from a L-glutamic acid. It is a conjugate acid of an erythro-4-hydroxy-L-glutamate(1-).
IUPAC name: (2S,4R)-2-amino-4-hydroxypentanedioic acid
SMILES: N[C@@H](C[C@@H](O)C(=O)O)C(=O)O
SELFIES: [N][C@@H1][Branch1][O][C][C@@H1][Branch1][C][O][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C5H9NO5/c6-2(4(8)9)1-3(7)5(10)11/h2-3,7H,1,6H2,(H,8,9)(H,10,11)/t2-,3+/m0/s1
Topological polar surface area: 121.0
XLogP: -4.1
The molecule is an organic diphosphate formed by condensation between the beta-phospho group of thymidine diphosphate and ethanol. It derives from a dTDP and an ethanol.
IUPAC name: [ethoxy(hydroxy)phosphoryl] [(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate
SMILES: CCOP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cc(C)c(O)nc2=O)C[C@@H]1O
SELFIES: [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][S][N][C][=C][Branch1][C][C][C][Branch1][C][O][=N][C][Ring1][Branch2][=O][C][C@@H1][Ring1][=C][O]
InChI: InChI=1S/C12H20N2O11P2/c1-3-22-26(18,19)25-27(20,21)23-6-9-8(15)4-10(24-9)14-5-7(2)11(16)13-12(14)17/h5,8-10,15H,3-4,6H2,1-2H3,(H,18,19)(H,20,21)(H,13,16,17)/t8-,9+,10+/m0/s1
Topological polar surface area: 181.0
XLogP: -3.0
The molecule is the conjugate base of (R)-3-hydroxy-3-methyl-2-oxopentanoic acid and R enantiomer of 3-hydroxy-3-methyl-2-oxopentanoate. It is a conjugate base of a (R)-3-hydroxy-3-methyl-2-oxopentanoic acid. It is an enantiomer of a (S)-3-hydroxy-3-methyl-2-oxopentanoate.
IUPAC name: (3R)-3-hydroxy-3-methyl-2-oxopentanoate
SMILES: CC[C@@](C)(O)C(=O)C(=O)[O-]
SELFIES: [C][C][C@@][Branch1][C][C][Branch1][C][O][C][=Branch1][C][=O][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C6H10O4/c1-3-6(2,10)4(7)5(8)9/h10H,3H2,1-2H3,(H,8,9)/p-1/t6-/m1/s1
Topological polar surface area: 77.4
XLogP: 0.8
The molecule is a tripeptide composed of one L-leucine and two glycine residues joined in sequence. It has a role as a metabolite.
IUPAC name: 2-[[2-[[(2S)-2-amino-4-methylpentanoyl]amino]acetyl]amino]acetic acid
SMILES: CC(C)C[C@H](N)C(O)=NCC(O)=NCC(=O)O
SELFIES: [C][C][Branch1][C][C][C][C@H1][Branch1][C][N][C][Branch1][C][O][=N][C][C][Branch1][C][O][=N][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C10H19N3O4/c1-6(2)3-7(11)10(17)13-4-8(14)12-5-9(15)16/h6-7H,3-5,11H2,1-2H3,(H,12,14)(H,13,17)(H,15,16)/t7-/m0/s1
Topological polar surface area: 122.0
XLogP: -3.0
The molecule is a member of the class of hydroxyindoles that is melatonin in which the hydrogen at position 2 of the indole ring has been replaced by a hydroxy group. A predominant hydroxylated melatonin metabolite in plants. It has a role as a plant metabolite, an antineoplastic agent and an apoptosis inducer. It is a member of acetamides, a member of tryptamines and a member of hydroxyindoles. It derives from a melatonin.
IUPAC name: N-[2-(2-hydroxy-5-methoxy-1H-indol-3-yl)ethyl]acetamide
SMILES: COc1ccc2[nH]c(O)c(CCN=C(C)O)c2c1
SELFIES: [C][O][C][=C][C][=C][NH1][C][Branch1][C][O][=C][Branch1][=Branch2][C][C][N][=C][Branch1][C][C][O][C][Ring1][N][=C][Ring1][S]
InChI: InChI=1S/C13H16N2O3/c1-8(16)14-6-5-10-11-7-9(18-2)3-4-12(11)15-13(10)17/h3-4,7,15,17H,5-6H2,1-2H3,(H,14,16)
Topological polar surface area: 74.4
XLogP: 1.6
The molecule is a chiral diamino acid consisting of hexanoic acid having amino substituents at the 3- and 5-positions and (S,S)-configuration. It is a beta-amino acid and a diamino acid. It derives from a hexanoic acid. It is a conjugate base of a (3S,5S)-3,5-diammoniohexanoate. It is a conjugate acid of a (3S,5S)-3,5-diaminohexanoate.
IUPAC name: (3S,5S)-3,5-diaminohexanoic acid
SMILES: C[C@H](N)C[C@H](N)CC(=O)O
SELFIES: [C][C@H1][Branch1][C][N][C][C@H1][Branch1][C][N][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C6H14N2O2/c1-4(7)2-5(8)3-6(9)10/h4-5H,2-3,7-8H2,1H3,(H,9,10)/t4-,5-/m0/s1
Topological polar surface area: 89.3
XLogP: -3.6
The molecule is an N-acyllysophosphatidylethanolamine(1-) in which both the N- and O-acyl group are specified as oleoyl (9Z-octadecenoyl); major species at pH 7.3. It is a conjugate base of a N,1-dioleoyl-sn-glycero-3-phosphoethanolamine.
IUPAC name: [(2R)-2-hydroxy-3-[(Z)-octadec-9-enoyl]oxypropyl] 2-[[(Z)-octadec-9-enoyl]amino]ethyl phosphate
SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)OCCN=C([O-])CCCCCCC/C=C\CCCCCCCC
SELFIES: [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][O][C][C][N][=C][Branch1][C][O-1][C][C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C]
InChI: InChI=1S/C41H78NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(44)42-35-36-49-51(46,47)50-38-39(43)37-48-41(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,39,43H,3-16,21-38H2,1-2H3,(H,42,44)(H,46,47)/p-1/b19-17-,20-18-/t39-/m1/s1
Topological polar surface area: 134.0
XLogP: 12.4
The molecule is a member of the class of choloyl-CoAs that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of beta-muricholic acid. It derives from a beta-muricholic acid. It is a conjugate acid of a beta-muricholoyl-CoA(4-).
IUPAC name: S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] (4R)-4-[(3R,5R,6S,7R,8S,9S,10R,13R,14S,17R)-3,6,7-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanethioate
SMILES: C[C@H](CCC(=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)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)[C@@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
SELFIES: [C][C@H1][Branch2][#Branch1][=Branch2][C][C][C][=Branch1][C][=O][S][C][C][N][=C][Branch1][C][O][C][C][N][=C][Branch1][C][O][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][O][C@H1][C][C][C@H1][C@@H1][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][=C][C][C][C@][Ring2][Ring1][Branch1][Ring2][Ring1][C][C]
InChI: InChI=1S/C45H74N7O20P3S/c1-23(25-7-8-26-32-27(11-14-44(25,26)4)45(5)13-10-24(53)18-28(45)34(56)35(32)57)6-9-31(55)76-17-16-47-30(54)12-15-48-41(60)38(59)43(2,3)20-69-75(66,67)72-74(64,65)68-19-29-37(71-73(61,62)63)36(58)42(70-29)52-22-51-33-39(46)49-21-50-40(33)52/h21-29,32,34-38,42,53,56-59H,6-20H2,1-5H3,(H,47,54)(H,48,60)(H,64,65)(H,66,67)(H2,46,49,50)(H2,61,62,63)/t23-,24-,25-,26+,27+,28+,29-,32+,34+,35-,36-,37-,38+,42-,44-,45-/m1/s1
Topological polar surface area: 450.0
XLogP: -1.5
The molecule is an organic cation that is the conjugate acid of novamethymycin, obtained by protonation of the tertiary amino group; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a novamethymycin.
IUPAC name: [(2S,3R,4S,6R)-3-hydroxy-2-[[(3R,4S,5S,7R,9E,11S,12R)-11-hydroxy-12-[(1R)-1-hydroxyethyl]-3,5,7,11-tetramethyl-2,8-dioxo-1-oxacyclododec-9-en-4-yl]oxy]-6-methyloxan-4-yl]-dimethylazanium
SMILES: C[C@@H]1C[C@H]([NH+](C)C)[C@@H](O)[C@H](O[C@H]2[C@@H](C)C[C@@H](C)C(=O)/C=C/[C@](C)(O)[C@@H]([C@@H](C)O)OC(=O)[C@@H]2C)O1
SELFIES: [C][C@@H1][C][C@H1][Branch1][=Branch1][NH1+1][Branch1][C][C][C][C@@H1][Branch1][C][O][C@H1][Branch2][Ring2][O][O][C@H1][C@@H1][Branch1][C][C][C][C@@H1][Branch1][C][C][C][=Branch1][C][=O][/C][=C][/C@][Branch1][C][C][Branch1][C][O][C@@H1][Branch1][=Branch1][C@@H1][Branch1][C][C][O][O][C][=Branch1][C][=O][C@@H1][Ring2][Ring1][Branch1][C][O][Ring2][Ring1][P]
InChI: InChI=1S/C25H43NO8/c1-13-11-14(2)21(33-24-20(29)18(26(7)8)12-15(3)32-24)16(4)23(30)34-22(17(5)27)25(6,31)10-9-19(13)28/h9-10,13-18,20-22,24,27,29,31H,11-12H2,1-8H3/p+1/b10-9+/t13-,14+,15-,16-,17-,18+,20-,21+,22-,24+,25+/m1/s1
Topological polar surface area: 127.0
XLogP: 2.1
The molecule is the hydrochloride salt of butenafine. An inhibitor of squalene epoxidase, an enzyme responsible for the creation of sterols needed in fungal cell membranes, it is used for treatment of dermatological fungal infections. It has a role as an EC 1.14.13.132 (squalene monooxygenase) inhibitor and an antifungal drug. It is a hydrochloride and an ammonium salt. It contains a butenafine.
IUPAC name: 1-(4-tert-butylphenyl)-N-methyl-N-(naphthalen-1-ylmethyl)methanamine;hydrochloride
SMILES: CN(Cc1ccc(C(C)(C)C)cc1)Cc1cccc2ccccc12.Cl
SELFIES: [C][N][Branch2][Ring1][Ring2][C][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][#Branch2][C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1].[Cl]
InChI: InChI=1S/C23H27N.ClH/c1-23(2,3)21-14-12-18(13-15-21)16-24(4)17-20-10-7-9-19-8-5-6-11-22(19)20;/h5-15H,16-17H2,1-4H3;1H
Topological polar surface area: 3.2
The molecule is a 2-oxo monocarboxylic acid anion that is the conjugate base of 3-bromopyruvic acid, arising from deprotonation of the carboxy group. It derives from a pyruvate. It is a conjugate base of a 3-bromopyruvic acid.
IUPAC name: 3-bromo-2-oxopropanoate
SMILES: O=C([O-])C(=O)CBr
SELFIES: [O][=C][Branch1][C][O-1][C][=Branch1][C][=O][C][Br]
InChI: InChI=1S/C3H3BrO3/c4-1-2(5)3(6)7/h1H2,(H,6,7)/p-1
Topological polar surface area: 57.2
XLogP: 1.1
The molecule is a member of the class of xanthones that is 9H-xanthen-9-one substituted by hydroxy groups at positions 1, 3 and 6 and a methyl group at position 8. It has been isolated from Wardomyces anomalus. It has a role as an antimalarial and a fungal metabolite. It is a member of xanthones and a polyphenol.
IUPAC name: 1,3,6-trihydroxy-8-methylxanthen-9-one
SMILES: Cc1cc(O)cc2oc3cc(O)cc(O)c3c(=O)c12
SELFIES: [C][C][=C][C][Branch1][C][O][=C][C][O][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][Branch2][C][=Branch1][C][=O][C][Ring2][Ring1][C][=Ring1][=N]
InChI: InChI=1S/C14H10O5/c1-6-2-7(15)4-10-12(6)14(18)13-9(17)3-8(16)5-11(13)19-10/h2-5,15-17H,1H3
Topological polar surface area: 87.0
XLogP: 2.8
The molecule is a monocarboxylic acid amide that is N-methylacetamide in which one of the hydrogens of the methyl group attached to the carbonyl moiety is replaced by a (dimethoxyphosphorothioyl)sulfanediyl group. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an agrochemical, an acaricide, an EC 3.1.1.8 (cholinesterase) inhibitor, an insecticide, a xenobiotic and an environmental contaminant. It is an organic thiophosphate and a monocarboxylic acid amide. It derives from a N-methyl-2-sulfanylacetamide.
IUPAC name: 2-dimethoxyphosphinothioylsulfanyl-N-methylacetamide
SMILES: CN=C(O)CSP(=S)(OC)OC
SELFIES: [C][N][=C][Branch1][C][O][C][S][P][=Branch1][C][=S][Branch1][Ring1][O][C][O][C]
InChI: InChI=1S/C5H12NO3PS2/c1-6-5(7)4-12-10(11,8-2)9-3/h4H2,1-3H3,(H,6,7)
Topological polar surface area: 105.0
XLogP: 0.8
The molecule is an (S)-2-trans-abscisic acid D-glucopyranosyl ester derived from beta-D-glucopyranose. It derives from a (S)-2-trans-abscisic acid and a beta-D-glucose.
IUPAC name: [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2E,4E)-5-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoate
SMILES: CC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/C(C)=C/C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
SELFIES: [C][C][=C][C][=Branch1][C][=O][C][C][Branch1][C][C][Branch1][C][C][C@@][Ring1][=Branch2][Branch1][C][O][/C][=C][/C][Branch1][C][C][=C][/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]
InChI: InChI=1S/C21H30O9/c1-11(5-6-21(28)12(2)8-13(23)9-20(21,3)4)7-15(24)30-19-18(27)17(26)16(25)14(10-22)29-19/h5-8,14,16-19,22,25-28H,9-10H2,1-4H3/b6-5+,11-7+/t14-,16-,17+,18-,19+,21-/m1/s1
Topological polar surface area: 154.0
XLogP: -0.2
The molecule is an organic anion that is the conjugate base of (R)-warfarin, obtained by deprotonation of the hydroxy group. It is a conjugate base of a (R)-warfarin. It is an enantiomer of a (S)-warfarin(1-).
IUPAC name: 2-oxo-3-[(1R)-3-oxo-1-phenylbutyl]chromen-4-olate
SMILES: CC(=O)C[C@H](c1ccccc1)c1c([O-])c2ccccc2oc1=O
SELFIES: [C][C][=Branch1][C][=O][C][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Branch1][C][O-1][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Ring1][O][=O]
InChI: InChI=1S/C19H16O4/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22/h2-10,15,21H,11H2,1H3/p-1/t15-/m1/s1
Topological polar surface area: 66.4
XLogP: 3.3
The molecule is guanine substituted at the 9 position by a 4-hydroxy-3-(hydroxymethyl)-2-methylidenecyclopentyl group. A synthetic analogue of 2'-deoxyguanosine, it is a nucleoside reverse transcriptase inhibitor with selective antiviral activity against hepatitis B virus. Entecavir is phosphorylated intracellularly to the active triphosphate form, which competes with deoxyguanosine triphosphate, the natural substrate of hepatitis B virus reverse transcriptase, inhibiting every stage of the enzyme's activity, although it has no activity against HIV. It is used for the treatment of chronic hepatitis B. It has a role as an EC 2.7.7.49 (RNA-directed DNA polymerase) inhibitor and an antiviral drug. It is a member of 2-aminopurines, an oxopurine, a primary alcohol and a secondary alcohol.
IUPAC name: 2-amino-9-[(1S,3R,4S)-4-hydroxy-3-(hydroxymethyl)-2-methylidenecyclopentyl]-1H-purin-6-one
SMILES: C=C1[C@H](CO)[C@@H](O)C[C@@H]1n1cnc2c(O)nc(=N)[nH]c21
SELFIES: [C][=C][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C][C@@H1][Ring1][Branch2][N][C][=N][C][C][Branch1][C][O][=N][C][=Branch1][C][=N][NH1][C][=Ring1][Branch2][Ring1][O]
InChI: InChI=1S/C12H15N5O3/c1-5-6(3-18)8(19)2-7(5)17-4-14-9-10(17)15-12(13)16-11(9)20/h4,6-8,18-19H,1-3H2,(H3,13,15,16,20)/t6-,7-,8-/m0/s1
Topological polar surface area: 126.0
XLogP: -1.3
The molecule is a hydroxy monocarboxylic acid anion that is the conjugate base of 9-riburonosylhypoxanthine; major species at pH 7.3. It is a conjugate base of a 9-riburonosylhypoxanthine.
IUPAC name: (2S,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolane-2-carboxylate
SMILES: O=C(O)[C@H]1O[C@@H](n2cnc3c([O-])ncnc32)[C@H](O)[C@@H]1O
SELFIES: [O][=C][Branch1][C][O][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][O-1][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][S][O]
InChI: InChI=1S/C10H10N4O6/c15-4-5(16)9(20-6(4)10(18)19)14-2-13-3-7(14)11-1-12-8(3)17/h1-2,4-6,9,15-16H,(H,18,19)(H,11,12,17)/p-1/t4-,5+,6-,9+/m0/s1
Topological polar surface area: 149.0
XLogP: -1.3
The molecule is a carboxylic ester that is the methyl ester of (2E)-(methoxyimino){2-[(2-methylphenoxy)methyl]phenyl}acetic acid. A fungicide for the control of scab on apples and pears and other fungal diseases on a wide range of crops. It has a role as a mitochondrial cytochrome-bc1 complex inhibitor, an environmental contaminant, a xenobiotic and an antifungal agrochemical. It is an oxime O-ether, an aromatic ether, a methyl ester and a methoxyiminoacetate strobilurin antifungal agent.
IUPAC name: methyl (2E)-2-methoxyimino-2-[2-[(2-methylphenoxy)methyl]phenyl]acetate
SMILES: CO/N=C(/C(=O)OC)c1ccccc1COc1ccccc1C
SELFIES: [C][O][/N][=C][Branch1][#Branch1][/C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C]
InChI: InChI=1S/C18H19NO4/c1-13-8-4-7-11-16(13)23-12-14-9-5-6-10-15(14)17(19-22-3)18(20)21-2/h4-11H,12H2,1-3H3/b19-17+
Topological polar surface area: 57.1
XLogP: 4.1
The molecule is a phenylpyruvate derivative having an iodo substituent at the 3-position and a hydroxy substituent at positions 4. It derives from a pyruvic acid. It is a conjugate base of a 4-hydroxy-3-iodophenylpyruvic acid.
IUPAC name: 3-(4-hydroxy-3-iodophenyl)-2-oxopropanoate
SMILES: O=C(O)C(=O)Cc1ccc([O-])c(I)c1
SELFIES: [O][=C][Branch1][C][O][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][O-1][C][Branch1][C][I][=C][Ring1][Branch2]
InChI: InChI=1S/C9H7IO4/c10-6-3-5(1-2-7(6)11)4-8(12)9(13)14/h1-3,11H,4H2,(H,13,14)/p-1
Topological polar surface area: 77.4
XLogP: 2.2
The molecule is a member of the class of coumarins that is 4-hydroxycoumarin which is substituted at position 3 by a 1-phenyl-3-oxo-1-butyl group. It is a methyl ketone and a hydroxycoumarin.
IUPAC name: 4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one
SMILES: CC(=O)CC(c1ccccc1)c1c(O)c2ccccc2oc1=O
SELFIES: [C][C][=Branch1][C][=O][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Ring1][O][=O]
InChI: InChI=1S/C19H16O4/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22/h2-10,15,21H,11H2,1H3
Topological polar surface area: 63.6
XLogP: 2.7
The molecule is conjugate base of 8(R)-HPETE arising from deprotonation of the carboxylic acid function. It is a HPETE anion and an 8-HPETE(1-). It is a conjugate base of an 8(R)-HPETE. It is an enantiomer of an 8(S)-HPETE(1-).
IUPAC name: (5Z,8R,9E,11Z,14Z)-8-hydroperoxyicosa-5,9,11,14-tetraenoate
SMILES: CCCCC/C=C\C/C=C\C=C\[C@@H](C/C=C\CCCC(=O)[O-])OO
SELFIES: [C][C][C][C][C][/C][=C][\C][/C][=C][\C][=C][\C@@H1][Branch1][N][C][/C][=C][\C][C][C][C][=Branch1][C][=O][O-1][O][O]
InChI: InChI=1S/C20H32O4/c1-2-3-4-5-6-7-8-9-10-13-16-19(24-23)17-14-11-12-15-18-20(21)22/h6-7,9-11,13-14,16,19,23H,2-5,8,12,15,17-18H2,1H3,(H,21,22)/p-1/b7-6-,10-9-,14-11-,16-13+/t19-/m0/s1
Topological polar surface area: 69.6
XLogP: 5.9
The molecule is a trimethoxyflavone that is quercetagetin methylated at positions 4', 6 and 7. It is a member of flavonols, a trihydroxyflavone and a trimethoxyflavone. It derives from a quercetagetin.
IUPAC name: 3,5-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-6,7-dimethoxychromen-4-one
SMILES: COc1ccc(-c2oc3cc(OC)c(OC)c(O)c3c(=O)c2O)cc1O
SELFIES: [C][O][C][=C][C][=C][Branch2][Ring1][=C][C][O][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][Branch1][C][O][=C][Ring1][O][C][=Branch1][C][=O][C][=Ring1][S][O][C][=C][Ring2][Ring1][#Branch1][O]
InChI: InChI=1S/C18H16O8/c1-23-10-5-4-8(6-9(10)19)17-16(22)14(20)13-11(26-17)7-12(24-2)18(25-3)15(13)21/h4-7,19,21-22H,1-3H3
Topological polar surface area: 115.0
XLogP: 2.8
The molecule is a polyacyl alpha,alpha-trehalose carrying two palmitoyl (hexadecanoyl) substituents that are located at positions 2 and 3. It has a role as a bacterial metabolite. It derives from a hexadecanoic acid.
IUPAC name: [(2R,3R,4S,5R,6R)-5-hexadecanoyloxy-3-hydroxy-2-(hydroxymethyl)-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl] hexadecanoate
SMILES: CCCCCCCCCCCCCCCC(=O)O[C@H]1[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1OC(=O)CCCCCCCCCCCCCCC
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C@H1][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][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][Branch1][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C44H82O13/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-35(47)55-41-38(50)34(32-46)54-44(57-43-40(52)39(51)37(49)33(31-45)53-43)42(41)56-36(48)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33-34,37-46,49-52H,3-32H2,1-2H3/t33-,34-,37-,38-,39+,40-,41+,42-,43-,44-/m1/s1
Topological polar surface area: 202.0
XLogP: 11.6
The molecule is a member of the class of phenylacetic acids that is phenylacetic acid in which the phenyl group has been substituted by chlorines at positions 2, 3, and 6. An obsolete herbicide that was used as its sodium and ammonium salts. It has a role as a herbicide, an agrochemical and a synthetic auxin. It is a trichlorobenzene and a member of phenylacetic acids. It is a conjugate acid of a chlorfenac(1-).
IUPAC name: 2-(2,3,6-trichlorophenyl)acetic acid
SMILES: O=C(O)Cc1c(Cl)ccc(Cl)c1Cl
SELFIES: [O][=C][Branch1][C][O][C][C][=C][Branch1][C][Cl][C][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][Cl]
InChI: InChI=1S/C8H5Cl3O2/c9-5-1-2-6(10)8(11)4(5)3-7(12)13/h1-2H,3H2,(H,12,13)
Topological polar surface area: 37.3
XLogP: 3.2
The molecule is an organic cation obtained by protonation of the secondary amino function of rucaparib. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a rucaparib.
IUPAC name: [4-(6-fluoro-9-oxo-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)phenyl]methyl-methylazanium
SMILES: C[NH2+]Cc1ccc(-c2[nH]c3cc(F)cc4c3c2CCNC4=O)cc1
SELFIES: [C][NH2+1][C][C][=C][C][=C][Branch2][Ring1][Branch2][C][NH1][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][C][=Ring1][#Branch2][C][C][N][C][Ring1][#Branch1][=O][C][=C][Ring2][Ring1][Branch1]
InChI: InChI=1S/C19H18FN3O/c1-21-10-11-2-4-12(5-3-11)18-14-6-7-22-19(24)15-8-13(20)9-16(23-18)17(14)15/h2-5,8-9,21,23H,6-7,10H2,1H3,(H,22,24)/p+1
Topological polar surface area: 61.5
XLogP: 2.5