introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a mannosylinositol phosphorylceramide(1-) having a hexacosanoyl group amide-linked to a C18 sphinganine base, with hydroxylation at C-2 of the C26 very-long-chain fatty acid. It is a conjugate base of a Man-1-2-Ins-1-P-Cer(d18:0/2-OH-26:0).
IUPAC name: [(2S,3R)-3-hydroxy-2-(2-hydroxyhexacosanoylamino)octadecyl] [(1R,2R,3R,4R,5S,6R)-2,3,4,5-tetrahydroxy-6-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl] phosphate
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCC(O)C([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](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)CCCCCCCCCCCCCCC
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][Branch1][C][O][C][Branch1][C][O-1][=N][C@@H1][Branch2][Branch1][Ring1][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][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][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C56H110NO17P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-29-31-33-35-37-39-44(60)55(68)57-42(43(59)38-36-34-32-30-28-26-16-14-12-10-8-6-4-2)41-71-75(69,70)74-54-51(66)49(64)48(63)50(65)53(54)73-56-52(67)47(62)46(61)45(40-58)72-56/h42-54,56,58-67H,3-41H2,1-2H3,(H,57,68)(H,69,70)/p-1/t42-,43+,44?,45+,46+,47-,48+,49+,50-,51+,52-,53+,54+,56?/m0/s1
Topological polar surface area: 308.0
XLogP: 12.6
The molecule is a 3-oxo Delta(4)-steroid that is testosterone which is substituted by a hydroxy group at positions 19. It has a role as a mouse metabolite. It is a 19-hydroxy steroid, a 3-oxo-Delta(4) steroid and a 17beta-hydroxy steroid. It derives from a testosterone.
IUPAC name: (8R,9S,10S,13S,14S,17S)-17-hydroxy-10-(hydroxymethyl)-13-methyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
SMILES: C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43CO)[C@@H]1CC[C@@H]2O
SELFIES: [C][C@][C][C][C@H1][C@@H1][Branch2][Ring1][C][C][C][C][=C][C][=Branch1][C][=O][C][C][C@@][Ring1][#Branch1][Ring1][O][C][O][C@@H1][Ring1][P][C][C][C@@H1][Ring2][Ring1][Ring2][O]
InChI: InChI=1S/C19H28O3/c1-18-8-7-16-14(15(18)4-5-17(18)22)3-2-12-10-13(21)6-9-19(12,16)11-20/h10,14-17,20,22H,2-9,11H2,1H3/t14-,15-,16-,17-,18-,19+/m0/s1
Topological polar surface area: 57.5
XLogP: 2.1
The molecule is a monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of olivetolic acid. The major species at pH 7.3. It is a conjugate base of an olivetolic acid.
IUPAC name: 2-carboxy-5-hydroxy-3-pentylphenolate
SMILES: CCCCCc1cc([O-])cc(O)c1C(=O)O
SELFIES: [C][C][C][C][C][C][=C][C][Branch1][C][O-1][=C][C][Branch1][C][O][=C][Ring1][Branch2][C][=Branch1][C][=O][O]
InChI: InChI=1S/C12H16O4/c1-2-3-4-5-8-6-9(13)7-10(14)11(8)12(15)16/h6-7,13-14H,2-5H2,1H3,(H,15,16)/p-1
Topological polar surface area: 80.6
XLogP: 4.4
The molecule is a methanesulfonate (mesylate) salt prepared from equimolar amounts of nelfinavir and methanesulfonic acid. It is used for treatment of HIV and also exhibits some anticancer properties. It has a role as a HIV protease inhibitor and an antineoplastic agent. It contains a nelfinavir(1+).
IUPAC name: (3S,4aS,8aS)-N-tert-butyl-2-[(2R,3R)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylsulfanylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide;methanesulfonic acid
SMILES: CS(=O)(=O)O.Cc1c(O)cccc1C(O)=N[C@@H](CSc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(O)=NC(C)(C)C
SELFIES: [C][S][=Branch1][C][=O][=Branch1][C][=O][O].[C][C][=C][Branch1][C][O][C][=C][C][=C][Ring1][#Branch1][C][Branch1][C][O][=N][C@@H1][Branch1][O][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][C][O][C][N][C][C@H1][C][C][C][C][C@H1][Ring1][=Branch1][C][C@H1][Ring1][#Branch2][C][Branch1][C][O][=N][C][Branch1][C][C][Branch1][C][C][C]
InChI: InChI=1S/C32H45N3O4S.CH4O3S/c1-21-25(15-10-16-28(21)36)30(38)33-26(20-40-24-13-6-5-7-14-24)29(37)19-35-18-23-12-9-8-11-22(23)17-27(35)31(39)34-32(2,3)4;1-5(2,3)4/h5-7,10,13-16,22-23,26-27,29,36-37H,8-9,11-12,17-20H2,1-4H3,(H,33,38)(H,34,39);1H3,(H,2,3,4)/t22-,23+,26-,27-,29+;/m0./s1
Topological polar surface area: 190.0
The molecule is a member of the class of indols which is the 2-hydroxy-3-(isopropylamino)propyl ether derivative of 1H-indol-4-ol. It has a role as a serotonergic antagonist, a beta-adrenergic antagonist, an antihypertensive agent, a vasodilator agent and an antiglaucoma drug. It is a member of indoles and a secondary amine.
IUPAC name: 1-(1H-indol-4-yloxy)-3-(propan-2-ylamino)propan-2-ol
SMILES: CC(C)NCC(O)COc1cccc2[nH]ccc12
SELFIES: [C][C][Branch1][C][C][N][C][C][Branch1][C][O][C][O][C][=C][C][=C][C][NH1][C][=C][C][Ring1][=Branch2][=Ring1][Branch1]
InChI: InChI=1S/C14H20N2O2/c1-10(2)16-8-11(17)9-18-14-5-3-4-13-12(14)6-7-15-13/h3-7,10-11,15-17H,8-9H2,1-2H3
Topological polar surface area: 57.3
XLogP: 1.8
The molecule is a L-cysteine derivative that is L-cysteine sulfoxide in which the hydrogen attached to sulfur is replaced by a 5-L-histidyl group. It has a role as a marine metabolite. It is a sulfoxide, a L-cysteine derivative, a L-histidine derivative and a non-proteinogenic L-alpha-amino acid. It is a tautomer of a S-(5-histidyl)cysteine sulfoxide dizwitterion.
IUPAC name: (2S)-2-amino-3-[4-[(2R)-2-amino-2-carboxyethyl]sulfinyl-1H-imidazol-5-yl]propanoic acid
SMILES: N[C@@H](Cc1nc[nH]c1S(=O)C[C@H](N)C(=O)O)C(=O)O
SELFIES: [N][C@@H1][Branch2][Ring1][#Branch1][C][C][N][=C][NH1][C][=Ring1][Branch1][S][=Branch1][C][=O][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C9H14N4O5S/c10-4(8(14)15)1-6-7(13-3-12-6)19(18)2-5(11)9(16)17/h3-5H,1-2,10-11H2,(H,12,13)(H,14,15)(H,16,17)/t4-,5-,19?/m0/s1
Topological polar surface area: 192.0
XLogP: -7.4
The molecule is a thiouridine in which the oxygen replaced by sulfur is that at C-2. It is a thiouridine and a nucleoside analogue.
IUPAC name: 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-sulfanylidenepyrimidin-4-one
SMILES: OC[C@H]1O[C@@H](n2ccc(O)nc2=S)[C@H](O)[C@@H]1O
SELFIES: [O][C][C@H1][O][C@@H1][Branch1][=N][N][C][=C][C][Branch1][C][O][=N][C][Ring1][#Branch1][=S][C@H1][Branch1][C][O][C@@H1][Ring1][=C][O]
InChI: InChI=1S/C9H12N2O5S/c12-3-4-6(14)7(15)8(16-4)11-2-1-5(13)10-9(11)17/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,17)/t4-,6-,7-,8-/m1/s1
Topological polar surface area: 134.0
XLogP: -1.4
The molecule is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (18Z,21Z,24Z,27Z,30Z,33Z)-hexatriacontahexaenoic acid. It is an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It derives from a (18Z,21Z,24Z,27Z,30Z,33Z)-hexatriacontahexaenoic acid. It is a conjugate acid of a (18Z,21Z,24Z,27Z,30Z,33Z)-hexatriacontahexaenoyl-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] (18Z,21Z,24Z,27Z,30Z,33Z)-hexatriaconta-18,21,24,27,30,33-hexaenethioate
SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCCCCC(=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][C][C][C][C][C][C][C][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]
InChI: InChI=1S/C57H94N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-48(66)85-41-40-59-47(65)38-39-60-55(69)52(68)57(2,3)43-78-84(75,76)81-83(73,74)77-42-46-51(80-82(70,71)72)50(67)56(79-46)64-45-63-49-53(58)61-44-62-54(49)64/h5-6,8-9,11-12,14-15,17-18,20-21,44-46,50-52,56,67-68H,4,7,10,13,16,19,22-43H2,1-3H3,(H,59,65)(H,60,69)(H,73,74)(H,75,76)(H2,58,61,62)(H2,70,71,72)/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-/t46-,50-,51-,52+,56-/m1/s1
Topological polar surface area: 389.0
XLogP: 8.2
The molecule is a steroid saponin that is the monosaccharide derivative of the 19-norwithanolide. It has been isolated from the aerial parts of Physalis longifolia. It has a role as a metabolite and a plant metabolite. It is a beta-D-glucoside, a delta-lactone, a 3beta-hydroxy steroid, a monosaccharide derivative and a steroid saponin.
IUPAC name: (2R)-2-[(1S)-1-[(3R,8S,9S,13S,14S,17R)-3-hydroxy-13-methyl-1-oxo-3,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-2H-cyclopenta[a]phenanthren-17-yl]ethyl]-5-methyl-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,3-dihydropyran-6-one
SMILES: CC1=C(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C[C@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4CCC5=C(C(=O)C[C@H](O)C5)[C@H]4CC[C@]23C)OC1=O
SELFIES: [C][C][=C][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][C@H1][Branch2][Ring2][Branch2][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][C][=C][Branch1][=N][C][=Branch1][C][=O][C][C@H1][Branch1][C][O][C][Ring1][Branch2][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C][O][C][Ring2][Ring2][=Branch2][=O]
InChI: InChI=1S/C33H48O10/c1-15-18(14-41-32-30(39)29(38)28(37)26(13-34)43-32)11-25(42-31(15)40)16(2)22-6-7-23-20-5-4-17-10-19(35)12-24(36)27(17)21(20)8-9-33(22,23)3/h16,19-23,25-26,28-30,32,34-35,37-39H,4-14H2,1-3H3/t16-,19+,20+,21-,22+,23-,25+,26+,28+,29-,30+,32+,33+/m0/s1
Topological polar surface area: 163.0
XLogP: 2.0
The molecule is a trihydroxyicosatrienoic acid that is (5Z,8Z,13E)-icosatrienoic acid in which the three hydroxy groups are located at positions 11, 12 and 15. It has a role as a mouse metabolite. It is a trihydroxyicosatrienoic acid and a secondary allylic alcohol. It is a conjugate acid of an 11,12,15-trihydroxy-(5Z,8Z,13E)-icosatrienoate.
IUPAC name: (5Z,8Z,13E)-11,12,15-trihydroxyicosa-5,8,13-trienoic acid
SMILES: CCCCCC(O)/C=C/C(O)C(O)C/C=C\C/C=C\CCCC(=O)O
SELFIES: [C][C][C][C][C][C][Branch1][C][O][/C][=C][/C][Branch1][C][O][C][Branch1][C][O][C][/C][=C][\C][/C][=C][\C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C20H34O5/c1-2-3-9-12-17(21)15-16-19(23)18(22)13-10-7-5-4-6-8-11-14-20(24)25/h4,6-7,10,15-19,21-23H,2-3,5,8-9,11-14H2,1H3,(H,24,25)/b6-4-,10-7-,16-15+
Topological polar surface area: 98.0
XLogP: 3.0
The molecule is a chlorocyclohexene that is cyclohexene which carries 5 chlorines at positions 1,3,4,5 and 6, respectively. It has (3S,4R,5R,6S) configuration. It is an enantiomer of a (3R,4S,5S,6R)-1,3,4,5,6-pentachlorocyclohexene.
IUPAC name: (3S,4R,5R,6S)-1,3,4,5,6-pentachlorocyclohexene
SMILES: ClC1=C[C@H](Cl)[C@@H](Cl)[C@@H](Cl)[C@@H]1Cl
SELFIES: [Cl][C][=C][C@H1][Branch1][C][Cl][C@@H1][Branch1][C][Cl][C@@H1][Branch1][C][Cl][C@@H1][Ring1][=Branch2][Cl]
InChI: InChI=1S/C6H5Cl5/c7-2-1-3(8)5(10)6(11)4(2)9/h1-2,4-6H/t2-,4+,5+,6+/m0/s1
Topological polar surface area: 0.0
XLogP: 3.8
The molecule is a GDP-4-dehydro-L-fucose in which the anomeric centre of the fucose portion has beta-configuration. An intermediate formed during the de novo synthesis of GDP-L-fucose. It has a role as a mammalian metabolite.
IUPAC name: [[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4S,6S)-3,4-dihydroxy-6-methyl-5-oxooxan-2-yl] hydrogen phosphate
SMILES: C[C@@H]1O[C@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(O)nc(=N)[nH]c43)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O)C1=O
SELFIES: [C][C@@H1][O][C@H1][Branch2][Branch1][Ring2][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch2][Ring1][Ring2][N][C][=N][C][C][Branch1][C][O][=N][C][=Branch1][C][=N][NH1][C][=Ring1][Branch2][Ring1][O][C@H1][Branch1][C][O][C@@H1][Ring1][P][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C][Ring2][Ring2][Ring2][=O]
InChI: InChI=1S/C16H23N5O15P2/c1-4-7(22)9(24)11(26)15(33-4)35-38(30,31)36-37(28,29)32-2-5-8(23)10(25)14(34-5)21-3-18-6-12(21)19-16(17)20-13(6)27/h3-5,8-11,14-15,23-26H,2H2,1H3,(H,28,29)(H,30,31)(H3,17,19,20,27)/t4-,5+,8+,9+,10+,11-,14+,15+/m0/s1
Topological polar surface area: 304.0
XLogP: -5.3
The molecule is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of D-ribofuranose-2,5-bisphosphate; major species at pH 7.3. It is a conjugate base of a D-ribofuranose-2,5-bisphosphate.
IUPAC name: [(3R,4R,5R)-2,4-dihydroxy-5-(phosphonatooxymethyl)oxolan-3-yl] phosphate
SMILES: O=P([O-])([O-])OC[C@H]1OC(O)[C@H](OP(=O)([O-])[O-])[C@@H]1O
SELFIES: [O][=P][Branch1][C][O-1][Branch1][C][O-1][O][C][C@H1][O][C][Branch1][C][O][C@H1][Branch1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][C@@H1][Ring1][O][O]
InChI: InChI=1S/C5H12O11P2/c6-3-2(1-14-17(8,9)10)15-5(7)4(3)16-18(11,12)13/h2-7H,1H2,(H2,8,9,10)(H2,11,12,13)/p-4/t2-,3-,4-,5?/m1/s1
Topological polar surface area: 195.0
XLogP: -5.0
The molecule is a dimer of hematin in which an iron-oxygen bond links the central iron of one hematin to the oxygen of one of the carboxylates of the adjacent hematin.
IUPAC name: 3-[18-(2-carboxyethyl)-7,12-bis(ethenyl)-3,8,13,17-tetramethylporphyrin-21,23-diid-2-yl]propanoate;3-[18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethylporphyrin-22,24-diid-2-yl]propanoate;iron
SMILES: C=Cc1c(C)c2cc3[n-]c(cc4nc(cc5nc(cc1[n-]2)C(C)=C5CCC(=O)[O-])C(CCC(=O)[O-])=C4C)c(C)c3C=C.C=Cc1c(C)c2cc3nc(cc4nc(cc5[nH]c(cc1[n-]2)c(C)c5C=C)C(C)=C4CCC(=O)O)C(CCC(=O)[O-])=C3C.[Fe].[Fe]
SELFIES: [C][=C][C][=C][Branch1][C][C][C][=C][C][N-1][C][Branch2][Branch1][Ring1][C][=C][N][=C][Branch2][Ring1][=N][C][=C][N][=C][Branch1][=Branch2][C][=C][Ring2][Ring1][C][N-1][Ring1][S][C][Branch1][C][C][=C][Ring1][=Branch2][C][C][C][=Branch1][C][=O][O-1][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][=C][Ring2][Ring1][=Branch2][C][=C][Branch1][C][C][C][=Ring2][Ring1][P][C][=C].[C][=C][C][=C][Branch1][C][C][C][=C][C][=N][C][=Branch2][Ring2][=C][=C][C][=N][C][=Branch2][Ring1][Branch2][=C][C][NH1][C][Branch1][=Branch2][C][=C][Ring2][Ring1][C][N-1][Ring1][S][=C][Branch1][C][C][C][=Ring1][=Branch2][C][=C][C][Branch1][C][C][=C][Ring2][Ring1][C][C][C][C][=Branch1][C][=O][O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][=C][Ring2][Ring2][C][C].[Fe].[Fe]
InChI: InChI=1S/2C34H34N4O4.2Fe/c2*1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;;/h2*7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);;/p-6
Topological polar surface area: 208.0
The molecule is 3-(3,4-Dihydroxyphenyl)propanoic acid in which the hydrogens alpha- to the carboxyl group are substituted by hydrazinyl and methyl groups (S-configuration). Carbidopa is a dopa decarboxylase inhibitor, so prevents conversion of levodopa to dopamine. It has no antiparkinson activity by itself, but is used (commonly as its hydrate) in the management of Parkinson's disease to reduce peripheral adverse effects of levodopa. It has a role as an EC 4.1.1.28 (aromatic-L-amino-acid decarboxylase) inhibitor, an antiparkinson drug and a dopaminergic agent. It is a member of hydrazines, a monocarboxylic acid and a member of catechols.
IUPAC name: (2S)-3-(3,4-dihydroxyphenyl)-2-hydrazinyl-2-methylpropanoic acid
SMILES: C[C@@](Cc1ccc(O)c(O)c1)(NN)C(=O)O
SELFIES: [C][C@@][Branch1][S][C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][Branch1][Ring1][N][N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C10H14N2O4/c1-10(12-11,9(15)16)5-6-2-3-7(13)8(14)4-6/h2-4,12-14H,5,11H2,1H3,(H,15,16)/t10-/m0/s1
Topological polar surface area: 116.0
XLogP: -2.2
The molecule is a C-nitro compound that is a stilbene derivative having an N-methyl,N-5-carboxypentylamino group at the 4-position and a nitro substituent at the 4'-position. It has a role as an epitope. It is a monocarboxylic acid, a tertiary amine and a C-nitro compound. It derives from a hydride of a trans-stilbene.
IUPAC name: 5-[N-methyl-4-[(E)-2-(4-nitrophenyl)ethenyl]anilino]pentanoic acid
SMILES: CN(CCCCC(=O)O)c1ccc(/C=C/c2ccc([N+](=O)[O-])cc2)cc1
SELFIES: [C][N][Branch1][#Branch2][C][C][C][C][C][=Branch1][C][=O][O][C][=C][C][=C][Branch2][Ring1][C][/C][=C][/C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][C][=C][Ring1][P]
InChI: InChI=1S/C20H22N2O4/c1-21(15-3-2-4-20(23)24)18-11-7-16(8-12-18)5-6-17-9-13-19(14-10-17)22(25)26/h5-14H,2-4,15H2,1H3,(H,23,24)/b6-5+
Topological polar surface area: 86.4
XLogP: 4.4
The molecule is an imidazole-4-carboxylic acid compound having a ureido substituent at the 5-position. It is an imidazole-4-carboxylic acid and a member of ureas.
IUPAC name: 4-(carbamoylamino)-1H-imidazole-5-carboxylic acid
SMILES: N=C(O)Nc1[nH]cnc1C(=O)O
SELFIES: [N][=C][Branch1][C][O][N][C][NH1][C][=N][C][=Ring1][Branch1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C5H6N4O3/c6-5(12)9-3-2(4(10)11)7-1-8-3/h1H,(H,7,8)(H,10,11)(H3,6,9,12)
Topological polar surface area: 121.0
XLogP: -0.6
The molecule is a dipeptide zwitterion that is the zwitterionic form of D-alanyl-D-alanine arising from migration of a proton from the OH of the carboxy terminus to the amino terminus. It has a role as an Escherichia coli metabolite. It is a tautomer of a D-alanyl-D-alanine.
IUPAC name: (2R)-2-[[(2R)-2-azaniumylpropanoyl]amino]propanoate
SMILES: C[C@@H](N)C(O)=N[C@H](C)C(=O)O
SELFIES: [C][C@@H1][Branch1][C][N][C][Branch1][C][O][=N][C@H1][Branch1][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C6H12N2O3/c1-3(7)5(9)8-4(2)6(10)11/h3-4H,7H2,1-2H3,(H,8,9)(H,10,11)/t3-,4-/m1/s1
Topological polar surface area: 96.9
XLogP: -2.6
The molecule is a polyunsaturated fatty acid anion obtained by deprotonation of the carboxy group of juvenile hormone III acid; major species at pH 7.3. It is a conjugate base of a juvenile hormone III acid.
IUPAC name: (2E,6E)-9-[(2R)-3,3-dimethyloxiran-2-yl]-3,7-dimethylnona-2,6-dienoate
SMILES: C/C(=C\C(=O)[O-])CC/C=C(\C)CC[C@H]1OC1(C)C
SELFIES: [C][/C][=Branch1][#Branch1][=C][\C][=Branch1][C][=O][O-1][C][C][/C][=C][Branch1][C][\C][C][C][C@H1][O][C][Ring1][Ring1][Branch1][C][C][C]
InChI: InChI=1S/C15H24O3/c1-11(8-9-13-15(3,4)18-13)6-5-7-12(2)10-14(16)17/h6,10,13H,5,7-9H2,1-4H3,(H,16,17)/p-1/b11-6+,12-10+/t13-/m1/s1
Topological polar surface area: 52.7
XLogP: 4.3
The molecule is a Good's buffer substance, pKa = 7.15 at 20 鈩? It is a BES and an amino sulfonic acid. It is a conjugate acid of a 2-[bis(2-hydroxyethyl)amino]ethanesulfonate. It is a tautomer of a 2-[bis(2-hydroxyethyl)ammonio]ethanesulfonate.
IUPAC name: 2-[bis(2-hydroxyethyl)amino]ethanesulfonic acid
SMILES: O=S(=O)(O)CCN(CCO)CCO
SELFIES: [O][=S][=Branch1][C][=O][Branch1][C][O][C][C][N][Branch1][Ring2][C][C][O][C][C][O]
InChI: InChI=1S/C6H15NO5S/c8-4-1-7(2-5-9)3-6-13(10,11)12/h8-9H,1-6H2,(H,10,11,12)
Topological polar surface area: 106.0
XLogP: -4.5
The molecule is a disaccharide that is alpha-D-galactopyranose in which the hydroxy group at position 4 has been converted into the corresponding beta-D-galactofuranoside. It is a glycoside and a glycosylgalactose. It derives from a beta-D-galactose and a beta-D-galactofuranose.
IUPAC name: (2S,3R,4R,5R,6R)-5-[(2S,3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,4-triol
SMILES: OC[C@@H](O)[C@@H]1O[C@@H](O[C@@H]2[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]2CO)[C@H](O)[C@H]1O
SELFIES: [O][C][C@@H1][Branch1][C][O][C@@H1][O][C@@H1][Branch2][Ring1][Branch1][O][C@@H1][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][O][C@@H1][Ring1][=Branch2][C][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][C][O]
InChI: InChI=1S/C12H22O11/c13-1-3(15)9-6(17)8(19)12(22-9)23-10-4(2-14)21-11(20)7(18)5(10)16/h3-20H,1-2H2/t3-,4-,5-,6-,7-,8-,9+,10+,11+,12+/m1/s1
Topological polar surface area: 190.0
XLogP: -4.7
The molecule is an oxaspiro compound that is 1,6-dioxaspiro[4.4]non-2-en-4-one substituted by a carboxymethyl group at position 2, carboxy groups at positions 2 and 3, an oxo group at position 9 and a nonyl group at position 8. Isolated from the culture broth of the fungus Talaromyces trachyspermus, it exhibits inhibitory activity against the enzyme heparanase. It has a role as a fungal metabolite and an EC 3.2.1.166 (heparanase) inhibitor. It is an oxaspiro compound and a tricarboxylic acid.
IUPAC name: 2-(carboxymethyl)-8-nonyl-9-oxo-1,6-dioxaspiro[4.4]non-7-ene-2,3-dicarboxylic acid
SMILES: CCCCCCCCCC1=COC2(CC(C(=O)O)C(CC(=O)O)(C(=O)O)O2)C1=O
SELFIES: [C][C][C][C][C][C][C][C][C][C][=C][O][C][Branch2][Ring1][=N][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][Branch1][=Branch1][C][=Branch1][C][=O][O][O][Ring1][#C][C][Ring2][Ring1][Ring1][=O]
InChI: InChI=1S/C20H28O9/c1-2-3-4-5-6-7-8-9-13-12-28-20(16(13)23)10-14(17(24)25)19(29-20,18(26)27)11-15(21)22/h12,14H,2-11H2,1H3,(H,21,22)(H,24,25)(H,26,27)
Topological polar surface area: 147.0
XLogP: 3.1
The molecule is the dimaleate salt of azatadine. It has a role as a H1-receptor antagonist and an anti-allergic agent. It contains an azatadine.
IUPAC name: (Z)-but-2-enedioic acid;2-(1-methylpiperidin-4-ylidene)-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene
SMILES: CN1CCC(=C2c3ccccc3CCc3cccnc32)CC1.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O
SELFIES: [C][N][C][C][C][=Branch2][Ring1][=Branch1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring1][#C][C][C][Ring2][Ring1][Branch1].[O][=C][Branch1][C][O][/C][=C][\C][=Branch1][C][=O][O].[O][=C][Branch1][C][O][/C][=C][\C][=Branch1][C][=O][O]
InChI: InChI=1S/C20H22N2.2C4H4O4/c1-22-13-10-16(11-14-22)19-18-7-3-2-5-15(18)8-9-17-6-4-12-21-20(17)19;2*5-3(6)1-2-4(7)8/h2-7,12H,8-11,13-14H2,1H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1-
Topological polar surface area: 165.0
The molecule is a lyxonate that is the conjugate base of D-lyxonic acid, obtained by the deprotonation of the carboxy group. It is a conjugate base of a D-lyxonic acid. It is an enantiomer of a L-lyxonate.
IUPAC name: (2S,3S,4R)-2,3,4,5-tetrahydroxypentanoate
SMILES: O=C([O-])[C@@H](O)[C@@H](O)[C@H](O)CO
SELFIES: [O][=C][Branch1][C][O-1][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O]
InChI: InChI=1S/C5H10O6/c6-1-2(7)3(8)4(9)5(10)11/h2-4,6-9H,1H2,(H,10,11)/p-1/t2-,3+,4+/m1/s1
Topological polar surface area: 121.0
XLogP: -1.6
The molecule is a cyclic ether that is 16,17-dihydro-2H-8,4-(metheno)pyrazolo[4,3-h][2,5,11]benzoxadiazacyclotetradecin-15(10H)-one substituted by methyl groups at positions 2 and 10R, and by cyano, amino and fluoro groups at positions 3, 7 and 12 respectively. It is a small molecule inhibitor of ALK and ROS1 kinase developed by Pfizer for the treatment of ALK-positive non-small cell lung cancer. It has a role as an antineoplastic agent and an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor. It is a member of pyrazoles, a member of monofluorobenzenes, an aromatic ether, a nitrile, a member of benzamides, an azamacrocycle, an aminopyridine, a cyclic ether and an organic heterotetracyclic compound.
IUPAC name: (16R)-19-amino-13-fluoro-4,8,16-trimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile
SMILES: C[C@H]1Oc2cc(cnc2N)-c2c(nn(C)c2C#N)CN(C)C(=O)c2ccc(F)cc21
SELFIES: [C][C@H1][O][C][=C][C][=Branch1][#Branch1][=C][N][=C][Ring1][=Branch1][N][C][C][=Branch1][O][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][#N][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Ring2][Ring1][=N]
InChI: InChI=1S/C21H19FN6O2/c1-11-15-7-13(22)4-5-14(15)21(29)27(2)10-16-19(17(8-23)28(3)26-16)12-6-18(30-11)20(24)25-9-12/h4-7,9,11H,10H2,1-3H3,(H2,24,25)/t11-/m1/s1
Topological polar surface area: 110.0
XLogP: 1.5