introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a glycophytoceramide having a 4-O-(4-phenylbutyl)-alpha-D-galactosyl residue at the O-1 position and a hexacosanoyl group attached to the nitrogen. One of a series of an extensive set of 4"-O-alkylated alpha-GalCer analogues evaluated (PMID:30556652) as invariant natural killer T-cell (iNKT) antigens. It derives from an alpha-D-galactose.
IUPAC name: N-[(2S,3S,4R)-1-[(2S,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-(4-phenylbutoxy)oxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]hexacosanamide
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCC(O)=N[C@@H](CO[C@H]1O[C@H](CO)[C@H](OCCCCc2ccccc2)[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][Ring1][C][O][C@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][=C][O][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][Ring2][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/C60H111NO9/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-40-47-55(64)61-52(56(65)53(63)46-39-34-32-30-28-16-14-12-10-8-6-4-2)50-69-60-58(67)57(66)59(54(49-62)70-60)68-48-42-41-45-51-43-37-36-38-44-51/h36-38,43-44,52-54,56-60,62-63,65-67H,3-35,39-42,45-50H2,1-2H3,(H,61,64)/t52-,53+,54+,56-,57+,58+,59-,60-/m0/s1
Topological polar surface area: 158.0
XLogP: 18.7
The molecule is a myo-inositol bisphosphate. It has a role as a mouse metabolite. It derives from a myo-inositol. It is a conjugate acid of a 1D-myo-inositol 1,4-bisphosphate(4-).
IUPAC name: [(2R,3R,5R,6S)-2,3,5,6-tetrahydroxy-4-phosphonooxycyclohexyl] dihydrogen phosphate
SMILES: O=P(O)(O)OC1[C@@H](O)[C@@H](O)C(OP(=O)(O)O)[C@H](O)[C@H]1O
SELFIES: [O][=P][Branch1][C][O][Branch1][C][O][O][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][Branch1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][Branch1][C][O][C@H1][Ring1][=C][O]
InChI: InChI=1S/C6H14O12P2/c7-1-2(8)6(18-20(14,15)16)4(10)3(9)5(1)17-19(11,12)13/h1-10H,(H2,11,12,13)(H2,14,15,16)/t1-,2-,3-,4+,5?,6?/m1/s1
Topological polar surface area: 214.0
XLogP: -5.9
The molecule is a beta-D-glucoside compound having a a hexahydroxydiphenoyl (HHDP) group bridging over positions 4 and 6, galloyl groups at positions 2 and 3 and a 4-hydroxyphenyl substituent at the 1-position. Isolated from Eugenia hyemalis, it exhibits inhibitory activity against HIV-1. It has a role as a metabolite and an EC 3.1.26.13 (retroviral ribonuclease H) inhibitor. It is a beta-D-glucoside and a gallate ester. It derives from a hydroquinone O-beta-D-glucopyranoside.
IUPAC name: [(10R,11S,12R,13S,15R)-3,4,5,21,22,23-hexahydroxy-13-(4-hydroxyphenoxy)-8,18-dioxo-12-(3,4,5-trihydroxybenzoyl)oxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-11-yl] 3,4,5-trihydroxybenzoate
SMILES: O=C(O[C@@H]1[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](Oc2ccc(O)cc2)O[C@@H]2COC(=O)c3cc(O)c(O)c(O)c3-c3c(cc(O)c(O)c3O)C(=O)O[C@@H]12)c1cc(O)c(O)c(O)c1
SELFIES: [O][=C][Branch2][Branch2][C][O][C@@H1][C@@H1][Branch2][Ring1][#Branch1][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][=Branch2][C@H1][Branch1][=N][O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O][C@@H1][C][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][=Branch2][C][=C][Branch1][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][O][C][=Branch1][C][=O][O][C@@H1][Ring2][Branch1][Ring1][Ring2][Ring1][O][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][=Branch2]
InChI: InChI=1S/C40H30O23/c41-14-1-3-15(4-2-14)59-40-35(63-37(55)13-7-20(44)28(49)21(45)8-13)34(62-36(54)12-5-18(42)27(48)19(43)6-12)33-24(60-40)11-58-38(56)16-9-22(46)29(50)31(52)25(16)26-17(39(57)61-33)10-23(47)30(51)32(26)53/h1-10,24,33-35,40-53H,11H2/t24-,33-,34+,35-,40-/m1/s1
Topological polar surface area: 387.0
XLogP: 3.2
The molecule is a dTDP-sugar having 3-dehydro-4,6-dideoxy-alpha-D-glucose as the sugar component. It is a dTDP-sugar and a secondary alpha-hydroxy ketone. It is a conjugate acid of a dTDP-3-dehydro-4,6-dideoxy-alpha-D-glucose(2-).
IUPAC name: [hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] [(2R,3S,6R)-3-hydroxy-6-methyl-4-oxooxan-2-yl] hydrogen phosphate
SMILES: Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)O[C@H]3O[C@H](C)CC(=O)[C@H]3O)O2)c(=O)nc1O
SELFIES: [C][C][=C][N][Branch2][Ring2][S][C@H1][C][C@H1][Branch1][C][O][C@@H1][Branch2][Ring2][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][O][C@H1][Branch1][C][C][C][C][=Branch1][C][=O][C@H1][Ring1][Branch2][O][O][Ring2][Ring1][=Branch2][C][=Branch1][C][=O][N][=C][Ring2][Ring1][S][O]
InChI: InChI=1S/C16H24N2O14P2/c1-7-5-18(16(23)17-14(7)22)12-4-9(19)11(30-12)6-28-33(24,25)32-34(26,27)31-15-13(21)10(20)3-8(2)29-15/h5,8-9,11-13,15,19,21H,3-4,6H2,1-2H3,(H,24,25)(H,26,27)(H,17,22,23)/t8-,9+,11-,12-,13-,15-/m1/s1
Topological polar surface area: 228.0
XLogP: -3.8
The molecule is a member of the class of pterocarpans that is (6aR,11aR)-pterocarpan substituted by hydroxy groups at positions 3 and 8, methoxy groups at positions 1 and 9 and prenyl groups at positions 2 and 10. Isolated from the roots of Lespedeza floribunda, it acts as a melanin synthesis inhibitor. It has a role as a melanin synthesis inhibitor and a plant metabolite. It is an aromatic ether, a member of phenols and a member of pterocarpans.
IUPAC name: (6aR,11aR)-1,9-dimethoxy-2,10-bis(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,8-diol
SMILES: COc1c(O)cc2c(c1CC=C(C)C)O[C@H]1c3c(cc(O)c(CC=C(C)C)c3OC)OC[C@@H]21
SELFIES: [C][O][C][=C][Branch1][C][O][C][=C][C][=Branch1][O][=C][Ring1][#Branch1][C][C][=C][Branch1][C][C][C][O][C@H1][C][=C][Branch2][Ring1][Branch1][C][=C][Branch1][C][O][C][Branch1][Branch2][C][C][=C][Branch1][C][C][C][=C][Ring1][N][O][C][O][C][C@@H1][Ring2][Ring1][O][Ring2][Ring1][C]
InChI: InChI=1S/C27H32O6/c1-14(2)7-9-16-20(28)12-22-23(26(16)31-6)27-19(13-32-22)18-11-21(29)25(30-5)17(24(18)33-27)10-8-15(3)4/h7-8,11-12,19,27-29H,9-10,13H2,1-6H3/t19-,27+/m0/s1
Topological polar surface area: 77.4
XLogP: 6.1
The molecule is an inositol phosphomannosylinositol phosphoceramide compound having an inositol 1-phosphoryl group linked to the mannose residue and a tetracosanoyl group amide-linked to a C20 sphinganine base, with no hydroxylation at C-4 of the long-chain base or on the C24 very-long-chain fatty acid. It derives from a Man-1-2-Ins-1-P-Cer(d20:0/24:0).
IUPAC name: [(2S,3R)-3-hydroxy-2-(tetracosanoylamino)icosyl] [(1R,2R,3R,4R,5S,6R)-2,3,4,5-tetrahydroxy-6-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-[[hydroxy-[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxymethyl]oxan-2-yl]oxycyclohexyl] hydrogen phosphate
SMILES: CCCCCCCCCCCCCCCCCCCCCCCC(O)=N[C@@H](COP(=O)(O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](COP(=O)(O)OC2[C@H](O)[C@H](O)C(O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)CCCCCCCCCCCCCCCCC
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Branch1][C][O][=N][C@@H1][Branch2][#Branch1][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C][O][C@H1][Branch2][Ring1][S][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][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][=Branch2][O][C@H1][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C62H121NO24P2/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-38-40-46(65)63-43(44(64)39-37-35-33-31-29-27-25-18-16-14-12-10-8-6-4-2)41-82-88(78,79)87-61-57(76)53(72)52(71)56(75)60(61)85-62-58(77)48(67)47(66)45(84-62)42-83-89(80,81)86-59-54(73)50(69)49(68)51(70)55(59)74/h43-45,47-62,64,66-77H,3-42H2,1-2H3,(H,63,65)(H,78,79)(H,80,81)/t43-,44+,45+,47+,48-,49?,50-,51+,52+,53+,54+,55+,56-,57+,58-,59?,60+,61+,62?/m0/s1
Topological polar surface area: 422.0
XLogP: 9.0
The molecule is a prostaglandin carboxylic acid anion that is the conjugate base of Delta(12)-prostaglandin J3. obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a Delta(12)-prostaglandin J3.
IUPAC name: (Z)-7-[(1S,5E)-5-[(Z,3S)-3-hydroxyoct-5-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoate
SMILES: CC/C=C\C[C@H](O)C/C=C1/C(=O)C=C[C@@H]1C/C=C\CCCC(=O)[O-]
SELFIES: [C][C][/C][=C][\C][C@H1][Branch1][C][O][C][/C][=C][/C][=Branch1][C][=O][C][=C][C@@H1][Ring1][=Branch1][C][/C][=C][\C][C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C20H28O4/c1-2-3-6-10-17(21)13-14-18-16(12-15-19(18)22)9-7-4-5-8-11-20(23)24/h3-4,6-7,12,14-17,21H,2,5,8-11,13H2,1H3,(H,23,24)/p-1/b6-3-,7-4-,18-14+/t16-,17-/m0/s1
Topological polar surface area: 77.4
XLogP: 4.0
The molecule is a cyclic tetrapyrrole anion arising from deprotonation of the four carboxy groups of ferroheme d1; major species at pH 7.3. It is a cyclic tetrapyrrole anion and a tetracarboxylic acid anion. It is a conjugate base of a ferroheme d1.
IUPAC name: 3-[(8R,13R)-18-[(E)-2-carboxylatoethenyl]-8,13-bis(carboxylatomethyl)-3,8,13,17-tetramethyl-7,12-dioxoporphyrin-21,24-diid-2-yl]propanoate;iron
SMILES: CC1=C(/C=C/C(=O)[O-])C2=NC1=CC1=NC(=CC3=NC(=C([O-])[C@]3(C)CC(=O)[O-])C=c3[n-]c(c(CCC(=O)[O-])c3C)=C2)C(=O)[C@]1(C)CC(=O)[O-].[Fe]
SELFIES: [C][C][=C][Branch1][Branch2][/C][=C][/C][=Branch1][C][=O][O-1][C][=N][C][Ring1][#Branch2][=C][C][=N][C][=Branch2][Ring2][#C][=C][C][=N][C][=Branch1][P][=C][Branch1][C][O-1][C@][Ring1][=Branch1][Branch1][C][C][C][C][=Branch1][C][=O][O-1][C][=C][N-1][C][Branch1][#C][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][S][C][=Branch1][C][=O][C@][Ring2][Ring1][#C][Branch1][C][C][C][C][=Branch1][C][=O][O-1].[Fe]
InChI: InChI=1S/C34H32N4O10.Fe/c1-15-17(5-7-27(39)40)21-10-22-18(6-8-28(41)42)16(2)20(36-22)11-25-33(3,13-29(43)44)32(48)24(38-25)12-26-34(4,14-30(45)46)31(47)23(37-26)9-19(15)35-21;/h6,8-12H,5,7,13-14H2,1-4H3,(H6,35,36,37,38,39,40,41,42,43,44,45,46,47,48);/p-6/b8-6+;/t33-,34-;/m1./s1
Topological polar surface area: 221.0
The molecule is a carbapenem antibiotic in which the azetidine and pyrroline rings carry 1-hydroxymethyl and pyrazolo[1,2-a][1,2,4]triazolium-6-ylthio substituents respectively. It has a role as an antibacterial drug. It is a member of carbapenems, a pyrazolotriazole and an organic sulfide.
IUPAC name: (4R,5S,6S)-3-(6,7-dihydro-5H-pyrazolo[1,2-a][1,2,4]triazol-4-ium-6-ylsulfanyl)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILES: C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(SC3Cn4cnc[n+]4C3)[C@H](C)[C@H]12
SELFIES: [C][C@@H1][Branch1][C][O][C@H1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][Branch1][=C][S][C][C][N][C][=N][C][=N+1][Ring1][Branch1][C][Ring1][Branch2][C@H1][Branch1][C][C][C@H1][Ring2][Ring1][Branch1][Ring2][Ring1][C]
InChI: InChI=1S/C15H18N4O4S/c1-7-11-10(8(2)20)14(21)19(11)12(15(22)23)13(7)24-9-3-17-5-16-6-18(17)4-9/h5-11,20H,3-4H2,1-2H3/t7-,8-,10-,11-/m1/s1
Topological polar surface area: 128.0
XLogP: 1.4
The molecule is a phosphorus oxoanion resulting from the removal of one proton from the phosphonic acid group of tenofovir. The major microspecies at pH 7.3. It has a role as an antiviral drug and a HIV-1 reverse transcriptase inhibitor. It is a conjugate base of a tenofovir (anhydrous).
IUPAC name: [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-hydroxyphosphinate
SMILES: C[C@H](Cn1cnc2c(N)ncnc21)OCP(=O)([O-])O
SELFIES: [C][C@H1][Branch2][Ring1][C][C][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][O][C][P][=Branch1][C][=O][Branch1][C][O-1][O]
InChI: InChI=1S/C9H14N5O4P/c1-6(18-5-19(15,16)17)2-14-4-13-7-8(10)11-3-12-9(7)14/h3-4,6H,2,5H2,1H3,(H2,10,11,12)(H2,15,16,17)/p-1/t6-/m1/s1
Topological polar surface area: 139.0
XLogP: -1.7
The molecule is the D-enantiomer of proline. It has a role as a mouse metabolite. It is a D-alpha-amino acid and a proline. It is a conjugate base of a D-prolinium. It is a conjugate acid of a D-prolinate. It is an enantiomer of a L-proline. It is a tautomer of a D-proline zwitterion.
IUPAC name: (2R)-pyrrolidine-2-carboxylic acid
SMILES: O=C(O)[C@H]1CCCN1
SELFIES: [O][=C][Branch1][C][O][C@H1][C][C][C][N][Ring1][Branch1]
InChI: InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m1/s1
Topological polar surface area: 49.3
XLogP: -2.5
The molecule is a neoglycosphingolipid that is a synthesized C-glycosyl analogue of myelin-derived galactosylceramide (Mye-GalCer). It is a C-glycosyl compound and a neoglycosphingolipid.
IUPAC name: N-[(3S,4S,5R)-4,5-dihydroxy-1-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]docosan-3-yl]heptacosanamide
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCC(O)=N[C@@H](CC[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCCCCC
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][Branch1][C][O][=N][C@@H1][Branch2][Ring1][=Branch1][C][C][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][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C55H109NO8/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-43-51(59)56-47(44-45-49-53(61)55(63)54(62)50(46-57)64-49)52(60)48(58)42-40-38-36-34-32-30-28-18-16-14-12-10-8-6-4-2/h47-50,52-55,57-58,60-63H,3-46H2,1-2H3,(H,56,59)/t47-,48+,49+,50+,52-,53-,54-,55+/m0/s1
Topological polar surface area: 160.0
XLogP: 19.0
The molecule is a monohydroxybenzoic acid that is 4-hydroxybenzoic acid in which the hydrogens at positions 3 and 5 are substituted by a methoxy and a decaprenyl group. It has a role as a human metabolite. It is a methoxybenzoic acid, a monohydroxybenzoic acid and a member of phenols. It derives from a 3-decaprenyl-4,5-dihydroxybenzoic acid. It is a conjugate acid of a 3-decaprenyl-4-hydroxy-5-methoxybenzoate.
IUPAC name: 3-[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl]-4-hydroxy-5-methoxybenzoic acid
SMILES: COc1cc(C(=O)O)cc(C/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)c1O
SELFIES: [C][O][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][C][Branch2][=Branch1][#Branch1][C][/C][=C][Branch1][C][\C][C][C][/C][=C][Branch1][C][\C][C][C][/C][=C][Branch1][C][\C][C][C][/C][=C][Branch1][C][\C][C][C][/C][=C][Branch1][C][\C][C][C][/C][=C][Branch1][C][\C][C][C][/C][=C][Branch1][C][\C][C][C][/C][=C][Branch1][C][\C][C][C][/C][=C][Branch1][C][\C][C][C][C][=C][Branch1][C][C][C][=C][Ring2][Branch1][O][O]
InChI: InChI=1S/C58H88O4/c1-44(2)22-13-23-45(3)24-14-25-46(4)26-15-27-47(5)28-16-29-48(6)30-17-31-49(7)32-18-33-50(8)34-19-35-51(9)36-20-37-52(10)38-21-39-53(11)40-41-54-42-55(58(60)61)43-56(62-12)57(54)59/h22,24,26,28,30,32,34,36,38,40,42-43,59H,13-21,23,25,27,29,31,33,35,37,39,41H2,1-12H3,(H,60,61)/b45-24+,46-26+,47-28+,48-30+,49-32+,50-34+,51-36+,52-38+,53-40+
Topological polar surface area: 66.8
XLogP: 19.7
The molecule is a member of the class of benzaldehydes consisting of benzaldehyde itself carrying a methoxy substituent at position 4. It has a role as an insect repellent, a human urinary metabolite, a plant metabolite and a bacterial metabolite.
IUPAC name: 4-methoxybenzaldehyde
SMILES: COc1ccc(C=O)cc1
SELFIES: [C][O][C][=C][C][=C][Branch1][Ring1][C][=O][C][=C][Ring1][Branch2]
InChI: InChI=1S/C8H8O2/c1-10-8-4-2-7(6-9)3-5-8/h2-6H,1H3
Topological polar surface area: 26.3
XLogP: 1.8
The molecule is a short-chain (3S)-hydroxy fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (S)-3-hydroxypentanoyl-CoA; major species at pH 7.3. It is a conjugate base of a (S)-3-hydroxypentanoyl-CoA.
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-4-[[3-[2-[(3S)-3-hydroxypentanoyl]sulfanylethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate
SMILES: CC[C@H](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@H1][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/C26H44N7O18P3S/c1-4-14(34)9-17(36)55-8-7-28-16(35)5-6-29-24(39)21(38)26(2,3)11-48-54(45,46)51-53(43,44)47-10-15-20(50-52(40,41)42)19(37)25(49-15)33-13-32-18-22(27)30-12-31-23(18)33/h12-15,19-21,25,34,37-38H,4-11H2,1-3H3,(H,28,35)(H,29,39)(H,43,44)(H,45,46)(H2,27,30,31)(H2,40,41,42)/p-4/t14-,15+,19+,20+,21-,25+/m0/s1
Topological polar surface area: 421.0
XLogP: -5.8
The molecule is a phosphatidylserine 36:1 that is the conjugate base of 1-oleoyl-2-stearoyl-sn-glycero-3-phospho-L-serine, in which the carboxy and phosphate groups are anionic and the amino group is cationic. It is a conjugate base of a 1-oleoyl-2-stearoyl-sn-glycero-3-phospho-L-serine.
IUPAC name: (2S)-2-azaniumyl-3-[[(2R)-2-octadecanoyloxy-3-[(Z)-octadec-9-enoyl]oxypropoxy]-oxidophosphoryl]oxypropanoate
SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](N)C(=O)[O-])OC(=O)CCCCCCCCCCCCCCCCC
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][Branch2][Ring1][Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O-1][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C42H80NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(44)50-35-38(36-51-54(48,49)52-37-39(43)42(46)47)53-41(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17,19,38-39H,3-16,18,20-37,43H2,1-2H3,(H,46,47)(H,48,49)/p-1/b19-17-/t38-,39+/m1/s1
Topological polar surface area: 179.0
XLogP: 11.7
The molecule is a 1-(4-{4-[5-(2,6-difluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl}piperidin-1-yl)-2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]ethanone that has S configuration at position 5 of the 4,5-dihydro-1,2-oxazole ring. It is an enantiomer of a (R)-oxathiapiprolin.
IUPAC name: 1-[4-[4-[(5S)-5-(2,6-difluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
SMILES: Cc1cc(C(F)(F)F)nn1CC(=O)N1CCC(c2nc(C3=NO[C@H](c4c(F)cccc4F)C3)cs2)CC1
SELFIES: [C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][N][Ring1][=Branch2][C][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][P][C][=N][C][Branch2][Ring1][=Branch1][C][=N][O][C@H1][Branch1][=N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][C][Ring1][=N][=C][S][Ring2][Ring1][C][C][C][Ring2][Ring1][Branch2]
InChI: InChI=1S/C24H22F5N5O2S/c1-13-9-20(24(27,28)29)31-34(13)11-21(35)33-7-5-14(6-8-33)23-30-18(12-37-23)17-10-19(36-32-17)22-15(25)3-2-4-16(22)26/h2-4,9,12,14,19H,5-8,10-11H2,1H3/t19-/m0/s1
Topological polar surface area: 101.0
XLogP: 4.4
The molecule is a member of the class of benzoquinones that is p-benzoquinone in which the hydrogens are substituted by three methyl groups and a 12-hydroxydodeca-5,10-diyn-1-yl group. It has a role as an EC 1.13.11.34 (arachidonate 5-lipoxygenase) inhibitor. It is a primary alcohol, an acetylenic compound and a member of 1,4-benzoquinones.
IUPAC name: 2-(12-hydroxydodeca-5,10-diynyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
SMILES: CC1=C(C)C(=O)C(CCCCC#CCCCC#CCO)=C(C)C1=O
SELFIES: [C][C][=C][Branch1][C][C][C][=Branch1][C][=O][C][Branch1][=C][C][C][C][C][C][#C][C][C][C][C][#C][C][O][=C][Branch1][C][C][C][Ring2][Ring1][=Branch1][=O]
InChI: InChI=1S/C21H26O3/c1-16-17(2)21(24)19(18(3)20(16)23)14-12-10-8-6-4-5-7-9-11-13-15-22/h22H,5,7-10,12,14-15H2,1-3H3
Topological polar surface area: 54.4
XLogP: 3.9
The molecule is an indolecarboxamide obtained by formal condensation of the carboxy group of 6-chloro-3-[(dimethylamino)(oxo)acetyl]-1-methylindole-5-carboxylic acid with the secondary amino group of (2S,5R)-1-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine. It is a potent inhibitor of MAPK and exhibits anti-cancer properties. It has a role as an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor, an apoptosis inducer and an antineoplastic agent. It is a N-acylpiperazine, a N-alkylpiperazine, an aromatic amide, a member of monofluorobenzenes, a chloroindole, an indolecarboxamide, a dicarboxylic acid diamide and an aromatic ketone.
IUPAC name: 2-[6-chloro-5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-1-methylindol-3-yl]-N,N-dimethyl-2-oxoacetamide
SMILES: C[C@@H]1CN(Cc2ccc(F)cc2)[C@@H](C)CN1C(=O)c1cc2c(C(=O)C(=O)N(C)C)cn(C)c2cc1Cl
SELFIES: [C][C@@H1][C][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C@@H1][Branch1][C][C][C][N][Ring1][#C][C][=Branch1][C][=O][C][=C][C][C][Branch1][=C][C][=Branch1][C][=O][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][N][Branch1][C][C][C][=Ring1][=N][C][=C][Ring1][P][Cl]
InChI: InChI=1S/C27H30ClFN4O3/c1-16-13-33(17(2)12-32(16)14-18-6-8-19(29)9-7-18)26(35)21-10-20-22(25(34)27(36)30(3)4)15-31(5)24(20)11-23(21)28/h6-11,15-17H,12-14H2,1-5H3/t16-,17+/m0/s1
Topological polar surface area: 65.9
XLogP: 3.7
The molecule is a pentacyclic triterpenoid that is olean-18-ene substituted by an acetyloxy group at position 3 and a carboxy group at position 28. It has been isolated from Juglans sinensis. It has a role as a plant metabolite. It is a pentacyclic triterpenoid, a monocarboxylic acid and an acetate ester. It derives from a hydride of an oleanane.
IUPAC name: (4aS,6aR,6aR,6bR,8aR,10S,12aR,14aS)-10-acetyloxy-2,2,6a,6b,9,9,12a-heptamethyl-3,4,5,6,6a,7,8,8a,10,11,12,13,14,14a-tetradecahydropicene-4a-carboxylic acid
SMILES: CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@@H]4C5=CC(C)(C)CC[C@]5(C(=O)O)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
SELFIES: [C][C][=Branch1][C][=O][O][C@H1][C][C][C@][Branch1][C][C][C@H1][C][C][C@@H1][C][=C][C][Branch1][C][C][Branch1][C][C][C][C][C@][Ring1][Branch2][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][C@@][Ring1][#C][Branch1][C][C][C@][Ring2][Ring1][Ring2][Branch1][C][C][C][C][C@H1][Ring2][Ring1][#Branch2][C][Ring2][Ring1][=C][Branch1][C][C][C]
InChI: InChI=1S/C32H50O4/c1-20(33)36-25-12-13-29(6)23(28(25,4)5)11-14-31(8)24(29)10-9-21-22-19-27(2,3)15-17-32(22,26(34)35)18-16-30(21,31)7/h19,21,23-25H,9-18H2,1-8H3,(H,34,35)/t21-,23+,24-,25+,29+,30-,31-,32+/m1/s1
Topological polar surface area: 63.6
XLogP: 8.3
The molecule is a nucleoside monophosphate analogue that is 2'-deoxyuridine-5'-monophosphate in which the hydrogen at position 5 on the uracil ring is replaced by a carboxy group. It has a role as a Mycoplasma genitalium metabolite. It is a nucleoside monophosphate analogue, an aromatic carboxylic acid and a pyrimidine 2'-deoxyribonucleoside 5'-monophosphate. It derives from a dUMP.
IUPAC name: 1-[(2R,4S,5R)-4-hydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-2,4-dioxopyrimidine-5-carboxylic acid
SMILES: O=C(O)c1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)c(=O)nc1O
SELFIES: [O][=C][Branch1][C][O][C][=C][N][Branch2][Ring1][#Branch1][C@H1][C][C@H1][Branch1][C][O][C@@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][O][Ring1][N][C][=Branch1][C][=O][N][=C][Ring2][Ring1][Ring1][O]
InChI: InChI=1S/C10H13N2O10P/c13-5-1-7(22-6(5)3-21-23(18,19)20)12-2-4(9(15)16)8(14)11-10(12)17/h2,5-7,13H,1,3H2,(H,15,16)(H,11,14,17)(H2,18,19,20)/t5-,6+,7+/m0/s1
Topological polar surface area: 183.0
XLogP: -2.9