introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a member of the class of quinazolines that is quinazoline-2,4(1H,3H)-dione which is substituted at position 3 by a 2-[4-(p-fluorobenzoyl)piperidin-1-yl]ethyl group. It has a role as an alpha-adrenergic antagonist, a serotonergic antagonist, an antihypertensive agent, a cardiovascular drug and an EC 3.4.21.26 (prolyl oligopeptidase) inhibitor. It is a member of quinazolines, a member of piperidines, an organofluorine compound and an aromatic ketone.
IUPAC name: 3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-1H-quinazoline-2,4-dione
SMILES: O=C(c1ccc(F)cc1)C1CCN(CCn2c(O)nc3ccccc3c2=O)CC1
SELFIES: [O][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][C][N][Branch2][Ring1][Branch1][C][C][N][C][Branch1][C][O][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O][=O][C][C][Ring2][Ring1][Ring2]
InChI: InChI=1S/C22H22FN3O3/c23-17-7-5-15(6-8-17)20(27)16-9-11-25(12-10-16)13-14-26-21(28)18-3-1-2-4-19(18)24-22(26)29/h1-8,16H,9-14H2,(H,24,29)
Topological polar surface area: 69.7
XLogP: 2.6
The molecule is a phosphatidylcholine 36:4 in which the acyl groups specified at positions 1 and 2 are (6Z,9Z,12Z)-octadecatrienoyl and (9Z)-octadecenoyl respectively. It derives from a gamma-linolenic acid and an oleic acid.
IUPAC name: [(2R)-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILES: CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=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][Branch2][Ring1][Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C][N+1][Branch1][C][C][Branch1][C][C][C][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/C44H80NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h14,16,20-23,26,28,42H,6-13,15,17-19,24-25,27,29-41H2,1-5H3/b16-14-,22-20-,23-21-,28-26-/t42-/m1/s1
Topological polar surface area: 111.0
XLogP: 12.4
The molecule is a hydroperoxy fatty acid that is (6Z,8E,12Z)-octadecatrienoic acid in which the hydroperoxy group is located at the 10(R)-position. It derives from a gamma-linolenic acid. It is a conjugate acid of a 10(R)-HPO(6,8,12)TrE(1-).
IUPAC name: (6Z,8E,10R,12Z)-10-hydroperoxyoctadeca-6,8,12-trienoic acid
SMILES: CCCCC/C=C\C[C@H](/C=C/C=C\CCCCC(=O)O)OO
SELFIES: [C][C][C][C][C][/C][=C][\C][C@H1][Branch1][=C][/C][=C][/C][=C][\C][C][C][C][C][=Branch1][C][=O][O][O][O]
InChI: InChI=1S/C18H30O4/c1-2-3-4-5-8-11-14-17(22-21)15-12-9-6-7-10-13-16-18(19)20/h6,8-9,11-12,15,17,21H,2-5,7,10,13-14,16H2,1H3,(H,19,20)/b9-6-,11-8-,15-12+/t17-/m1/s1
Topological polar surface area: 66.8
XLogP: 4.8
The molecule is a D-galactopyranuronic acid with a beta-configuration at the anomeric center. It is a conjugate acid of a beta-D-galacturonate.
IUPAC name: (2S,3R,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid
SMILES: O=C(O)[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O
SELFIES: [O][=C][Branch1][C][O][C@H1][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Ring1][=Branch2][O]
InChI: InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/t1-,2+,3+,4-,6+/m0/s1
Topological polar surface area: 127.0
XLogP: -2.3
The molecule is a trans-3-enoyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of (3E)-nonenoyl-CoA major species at pH 7.3. It is a trans-3-enoyl-CoA(4-), a monounsaturated fatty acyl-CoA(4-) and a medium-chain fatty acyl-CoA(4-). It is a conjugate base of a (3E)-nonenoyl-CoA.
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-2,2-dimethyl-4-[[3-[2-[(E)-non-3-enoyl]sulfanylethylamino]-3-oxopropyl]amino]-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate
SMILES: CCCCC/C=C/CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]
SELFIES: [C][C][C][C][C][/C][=C][/C][C][=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/C30H50N7O17P3S/c1-4-5-6-7-8-9-10-21(39)58-14-13-32-20(38)11-12-33-28(42)25(41)30(2,3)16-51-57(48,49)54-56(46,47)50-15-19-24(53-55(43,44)45)23(40)29(52-19)37-18-36-22-26(31)34-17-35-27(22)37/h8-9,17-19,23-25,29,40-41H,4-7,10-16H2,1-3H3,(H,32,38)(H,33,42)(H,46,47)(H,48,49)(H2,31,34,35)(H2,43,44,45)/p-4/b9-8+/t19-,23-,24-,25+,29-/m1/s1
Topological polar surface area: 400.0
XLogP: -2.9
The molecule is the (R)-enantiomer of 3-hydroxylauric acid. An intermediate in fatty acid biosynthesis. It has a role as a human metabolite. It is a (3R)-3-hydroxy fatty acid and a 3-hydroxylauric acid. It is an enantiomer of a (S)-3-hydroxylauric acid.
IUPAC name: (3R)-3-hydroxydodecanoic acid
SMILES: CCCCCCCCC[C@@H](O)CC(=O)O
SELFIES: [C][C][C][C][C][C][C][C][C][C@@H1][Branch1][C][O][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C12H24O3/c1-2-3-4-5-6-7-8-9-11(13)10-12(14)15/h11,13H,2-10H2,1H3,(H,14,15)/t11-/m1/s1
Topological polar surface area: 57.5
XLogP: 3.6
The molecule is a sulfoglycolipid in which alpha,alpha-trehalose, sulfated at the 2'-position, is acylated at the 2-position with palmitic acid, and at the 3-position with (2E,4S,6S,8S,10S)-2,4,6,8,10-pentamethylhexacos-2-enoic acid. It is a sulfoglycolipid and a polyacyl alpha,alpha-trehalose derivative. It derives from an alpha,alpha-trehalose.
IUPAC name: [(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-sulfooxyoxan-2-yl]oxy-3-hexadecanoyloxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl] (E,4S,6S,8S,10S)-2,4,6,8,10-pentamethylhexacos-2-enoate
SMILES: CCCCCCCCCCCCCCCC[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)/C=C(\C)C(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OS(=O)(=O)O)[C@@H]1OC(=O)CCCCCCCCCCCCCCC
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C@H1][Branch1][C][C][C][C@H1][Branch1][C][C][C][C@H1][Branch1][C][C][C][C@H1][Branch1][C][C][/C][=C][Branch1][C][\C][C][=Branch1][C][=O][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][C@H1][Branch2][Ring1][=N][O][C@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C@@H1][Ring2][Ring1][=Branch2][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C59H110O16S/c1-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-43(3)37-44(4)38-45(5)39-46(6)40-47(7)57(66)73-54-52(64)49(42-61)71-59(74-58-55(75-76(67,68)69)53(65)51(63)48(41-60)70-58)56(54)72-50(62)36-34-32-30-28-26-23-21-19-17-15-13-11-9-2/h40,43-46,48-49,51-56,58-61,63-65H,8-39,41-42H2,1-7H3,(H,67,68,69)/b47-40+/t43-,44-,45-,46-,48+,49+,51+,52+,53-,54-,55+,56+,58+,59+/m0/s1
Topological polar surface area: 253.0
XLogP: 18.0
The molecule is the conjugate base of dihydrolipoic acid. It has a role as a human metabolite. It is a carboxylic acid anion and a thio fatty acid anion. It derives from an octanoate. It is a conjugate base of a dihydrolipoic acid.
IUPAC name: 6,8-bis(sulfanyl)octanoate
SMILES: O=C([O-])CCCCC(S)CCS
SELFIES: [O][=C][Branch1][C][O-1][C][C][C][C][C][Branch1][C][S][C][C][S]
InChI: InChI=1S/C8H16O2S2/c9-8(10)4-2-1-3-7(12)5-6-11/h7,11-12H,1-6H2,(H,9,10)/p-1
Topological polar surface area: 42.1
XLogP: 2.4
The molecule is a polyunsaturated fatty acid anion that is the conjugate base of (4Z,7Z,10Z,13Z,16Z)-docosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a polyunsaturated fatty acid anion, a long-chain fatty acid anion, a docosapentaenoate and a (4Z,7Z,10Z,13Z,16Z)-docosapentaenoyl derivative. It is a conjugate base of a (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoic acid.
IUPAC name: (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate
SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=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][=Branch1][C][=O][O-1]
InChI: InChI=1S/C22H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h6-7,9-10,12-13,15-16,18-19H,2-5,8,11,14,17,20-21H2,1H3,(H,23,24)/p-1/b7-6-,10-9-,13-12-,16-15-,19-18-
Topological polar surface area: 40.1
XLogP: 7.5
The molecule is an alkanesulfonic acid in which the alkyl group directly linked to the sulfo functionality is butyl. It is a conjugate acid of a butane-1-sulfonate.
IUPAC name: butane-1-sulfonic acid
SMILES: CCCCS(=O)(=O)O
SELFIES: [C][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][O]
InChI: InChI=1S/C4H10O3S/c1-2-3-4-8(5,6)7/h2-4H2,1H3,(H,5,6,7)
Topological polar surface area: 62.8
XLogP: 0.4
The molecule is a butyrate ester resulting from the formal condensation of butanoic acid with isobutanol. It is used as a food flavour ingredient for apple, banana, peach and pinapple flavours in ice cream and confectionery. It has a role as a metabolite and a flavouring agent. It derives from an isobutanol.
IUPAC name: 2-methylpropyl butanoate
SMILES: CCCC(=O)OCC(C)C
SELFIES: [C][C][C][C][=Branch1][C][=O][O][C][C][Branch1][C][C][C]
InChI: InChI=1S/C8H16O2/c1-4-5-8(9)10-6-7(2)3/h7H,4-6H2,1-3H3
Topological polar surface area: 26.3
XLogP: 2.3
The molecule is a glycosyloxyflavone that is isovitexin in which the hydroxyl hydrogen at position 7 is replaced by a 6-sinapoylglucosyl residue. It has a role as a metabolite. It is a dihydroxyflavone, a C-glycosyl compound, a cinnamate ester and a glycosyloxyflavone. It derives from an isovitexin and a trans-sinapic acid.
IUPAC name: [(2R,3S,4S,5R)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-7-yl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
SMILES: COc1cc(/C=C/C(=O)OC[C@H]2OC(Oc3cc4oc(-c5ccc(O)cc5)cc(=O)c4c(O)c3[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)cc(OC)c1O
SELFIES: [C][O][C][=C][C][Branch2][#Branch1][C][/C][=C][/C][=Branch1][C][=O][O][C][C@H1][O][C][Branch2][Branch1][#Branch1][O][C][=C][C][O][C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][=C][C][=Branch1][C][=O][C][=Ring1][=C][C][Branch1][C][O][=C][Ring2][Ring1][Ring1][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring2][#Branch1][O][=C][C][Branch1][Ring1][O][C][=C][Ring2][Branch1][=Branch1][O]
InChI: InChI=1S/C38H40O19/c1-51-22-9-15(10-23(52-2)29(22)43)3-8-26(42)53-14-25-31(45)34(48)36(50)38(57-25)56-21-12-20-27(18(41)11-19(54-20)16-4-6-17(40)7-5-16)32(46)28(21)37-35(49)33(47)30(44)24(13-39)55-37/h3-12,24-25,30-31,33-40,43-50H,13-14H2,1-2H3/b8-3+/t24-,25-,30-,31-,33+,34+,35-,36-,37+,38?/m1/s1
Topological polar surface area: 301.0
XLogP: 0.1
The molecule is a thienothiazine-derived monocarboxylic acid amide obtained by formal condensation of the carboxy group of 6-chloro-4-hydroxy-2-methylthieno[2,3-e][1,2]thiazine-3-carboxylic acid 1,1-dioxide with the amino group of 2-aminopyridine. Used for the treatment of pain, primarily resulting from inflammatory diseases of the joints, osteoarthritis, surgery, sciatica and other inflammations. It has a role as a non-steroidal anti-inflammatory drug, a non-narcotic analgesic and an antipyretic. It is a thienothiazine, a member of pyridines, a monocarboxylic acid amide, an organochlorine compound and a heteroaryl hydroxy compound.
IUPAC name: 6-chloro-4-hydroxy-2-methyl-1,1-dioxo-N-pyridin-2-ylthieno[2,3-e]thiazine-3-carboxamide
SMILES: CN1C(C(O)=Nc2ccccn2)=C(O)c2sc(Cl)cc2S1(=O)=O
SELFIES: [C][N][C][Branch1][=C][C][Branch1][C][O][=N][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][Branch1][C][O][C][S][C][Branch1][C][Cl][=C][C][=Ring1][=Branch1][S][Ring2][Ring1][Ring2][=Branch1][C][=O][=O]
InChI: InChI=1S/C13H10ClN3O4S2/c1-17-10(13(19)16-9-4-2-3-5-15-9)11(18)12-7(23(17,20)21)6-8(14)22-12/h2-6,18H,1H3,(H,15,16,19)
Topological polar surface area: 136.0
XLogP: 2.1
The molecule is an aralkylamino compound that is histamine bearing a methyl substituent at the 5 position on the ring. It has a role as a metabolite and a histamine agonist. It is a member of imidazoles and an aralkylamino compound. It derives from a histamine.
IUPAC name: 2-(5-methyl-1H-imidazol-4-yl)ethanamine
SMILES: Cc1nc[nH]c1CCN
SELFIES: [C][C][N][=C][NH1][C][=Ring1][Branch1][C][C][N]
InChI: InChI=1S/C6H11N3/c1-5-6(2-3-7)9-4-8-5/h4H,2-3,7H2,1H3,(H,8,9)
Topological polar surface area: 54.7
XLogP: -0.2
The molecule is an arsine oxide derived from phenylarsine. It has a role as an EC 3.1.3.48 (protein-tyrosine-phosphatase) inhibitor, an apoptosis inducer and an antineoplastic agent.
IUPAC name: arsorosobenzene
SMILES: O=[As]c1ccccc1
SELFIES: [O][=As][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C6H5AsO/c8-7-6-4-2-1-3-5-6/h1-5H
Topological polar surface area: 17.1
The molecule is a member of the class of thromboxanes that is thromboxane A2 in which the bridging oxygen has been replaced by a methylene group. It has a role as a vasoconstrictor agent and a thromboxane A2 agonist. It is a thromboxane, a hydroxy monocarboxylic acid, a bridged compound, a cyclic ether and a secondary allylic alcohol. It derives from a thromboxane A2. It is a conjugate acid of a carbocyclic thromboxane A2(1-).
IUPAC name: (Z)-7-[(3R,4S)-3-[(E,3S)-3-hydroxyoct-1-enyl]-2-oxabicyclo[3.1.1]heptan-4-yl]hept-5-enoic acid
SMILES: CCCCC[C@H](O)/C=C/[C@H]1OC2CC(C2)[C@@H]1C/C=C\CCCC(=O)O
SELFIES: [C][C][C][C][C][C@H1][Branch1][C][O][/C][=C][/C@H1][O][C][C][C][Branch1][Ring2][C][Ring1][Ring2][C@@H1][Ring1][#Branch1][C][/C][=C][\C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C21H34O4/c1-2-3-6-9-17(22)12-13-20-19(16-14-18(15-16)25-20)10-7-4-5-8-11-21(23)24/h4,7,12-13,16-20,22H,2-3,5-6,8-11,14-15H2,1H3,(H,23,24)/b7-4-,13-12+/t16?,17-,18?,19-,20+/m0/s1
Topological polar surface area: 66.8
XLogP: 4.0
The molecule is a fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of (R)-2-hydroxybutanoyl-CoA; major species at pH 7.3. It is a conjugate acid of a (R)-2-hydroxybutanoyl-CoA.
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-4-[[3-[2-[(2R)-2-hydroxybutanoyl]sulfanylethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate
SMILES: CC[C@@H](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][C@@H1][Branch1][C][O][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/C25H42N7O18P3S/c1-4-13(33)24(38)54-8-7-27-15(34)5-6-28-22(37)19(36)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-18(49-51(39,40)41)17(35)23(48-14)32-12-31-16-20(26)29-11-30-21(16)32/h11-14,17-19,23,33,35-36H,4-10H2,1-3H3,(H,27,34)(H,28,37)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/p-4/t13-,14-,17-,18-,19+,23-/m1/s1
Topological polar surface area: 421.0
XLogP: -5.7
The molecule is a common and naturally occurring pyrimidine nucleobase in which the pyrimidine ring is substituted with two oxo groups at positions 2 and 4. Found in RNA, it base pairs with adenine and replaces thymine during DNA transcription. It has a role as a prodrug, a human metabolite, a Daphnia magna metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite, a mouse metabolite and an allergen. It is a pyrimidine nucleobase and a pyrimidone. It is a tautomer of a (4S)-4-hydroxy-3,4-dihydropyrimidin-2(1H)-one.
IUPAC name: 1H-pyrimidine-2,4-dione
SMILES: Oc1ccnc(O)n1
SELFIES: [O][C][=C][C][=N][C][Branch1][C][O][=N][Ring1][#Branch1]
InChI: InChI=1S/C4H4N2O2/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8)
Topological polar surface area: 58.2
XLogP: -1.1
The molecule is an organic anion derived from prohexadione by deprotonation of both the carboxy group and a hydroxy group of any of the enolate forms of the triketo moiety. The corresponding calcium salt, prohexadione-calcium, is used as an anti-lodging agent in small-grain cereals. It has a role as a plant growth regulator and a gibberellin biosynthesis inhibitor. It is a conjugate base of a prohexadione.
IUPAC name: 4-(1-oxidopropylidene)-3,5-dioxocyclohexane-1-carboxylate
SMILES: CCC([O-])=C1C(=O)CC(C(=O)[O-])CC1=O
SELFIES: [C][C][C][Branch1][C][O-1][=C][C][=Branch1][C][=O][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][C][Ring1][#Branch2][=O]
InChI: InChI=1S/C10H12O5/c1-2-6(11)9-7(12)3-5(10(14)15)4-8(9)13/h5,11H,2-4H2,1H3,(H,14,15)/p-2
Topological polar surface area: 97.3
XLogP: 1.2
The molecule is a lignan isolated from the seeds of Euryale ferox. It has a role as a plant metabolite and an antioxidant. It is a lignan and a member of guaiacols.
IUPAC name: 1-(4-hydroxy-3-methoxyphenyl)-2-[4-[3-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2,6-dimethoxyphenoxy]propane-1,3-diol
SMILES: COc1cc(C(O)C(CO)Oc2c(OC)cc(C3OCC4C(c5ccc(O)c(OC)c5)OCC34)cc2OC)ccc1O
SELFIES: [C][O][C][=C][C][Branch2][Branch1][#Branch2][C][Branch1][C][O][C][Branch1][Ring1][C][O][O][C][=C][Branch1][Ring1][O][C][C][=C][Branch2][Ring1][=C][C][O][C][C][C][Branch1][S][C][=C][C][=C][Branch1][C][O][C][Branch1][Ring1][O][C][=C][Ring1][=Branch2][O][C][C][Ring1][P][Ring1][=C][C][=C][Ring2][Ring1][=Branch2][O][C][=C][C][=C][Ring2][Ring2][#Branch1][O]
InChI: InChI=1S/C31H36O11/c1-36-23-9-16(5-7-21(23)33)28(35)27(13-32)42-31-25(38-3)11-18(12-26(31)39-4)30-20-15-40-29(19(20)14-41-30)17-6-8-22(34)24(10-17)37-2/h5-12,19-20,27-30,32-35H,13-15H2,1-4H3
Topological polar surface area: 146.0
XLogP: 2.4
The molecule is an organic cation consisting of three methyl groups covalently bound to a central selenium atom. It has a role as a human xenobiotic metabolite. It derives from a dimethylselenide.
IUPAC name: trimethylselanium
SMILES: C[Se+](C)C
SELFIES: [C][Se+1][Branch1][C][C][C]
InChI: InChI=1S/C3H9Se/c1-4(2)3/h1-3H3/q+1
Topological polar surface area: 0.0
The molecule is a N-acyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 25 carbons and 0 double bonds. It derives from a 15-methylhexadecaphytosphingosine.
IUPAC name: N-[(2S,3S,4R)-1,3,4-trihydroxy-15-methylhexadecan-2-yl]pentacosanamide
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCC(O)=N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C
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][=N][C@@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][Branch1][C][C][C]
InChI: InChI=1S/C42H85NO4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-30-33-36-41(46)43-39(37-44)42(47)40(45)35-32-29-26-24-23-25-28-31-34-38(2)3/h38-40,42,44-45,47H,4-37H2,1-3H3,(H,43,46)/t39-,40+,42-/m0/s1
Topological polar surface area: 89.8
XLogP: 16.3
The molecule is a polyunsaturated fatty acid that is (9Z,11Z,13E,15E)-octadecatetraenoic acid carrying an oxo substituent at position 4. It has a role as a marine metabolite. It is an oxo fatty acid, a polyunsaturated fatty acid and a long-chain fatty acid.
IUPAC name: (9Z,11Z,13E,15E)-4-oxooctadeca-9,11,13,15-tetraenoic acid
SMILES: CC/C=C/C=C/C=C\C=C/CCCCC(=O)CCC(=O)O
SELFIES: [C][C][/C][=C][/C][=C][/C][=C][\C][=C][/C][C][C][C][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C18H26O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(19)15-16-18(20)21/h3-10H,2,11-16H2,1H3,(H,20,21)/b4-3+,6-5+,8-7-,10-9-
Topological polar surface area: 54.4
XLogP: 3.9
The molecule is a monochlorobenzoic acid carrying a chloro substituent at position 4. It has a role as a bacterial xenobiotic metabolite. It derives from a benzoic acid. It is a conjugate acid of a 4-chlorobenzoate.
IUPAC name: 4-chlorobenzoic acid
SMILES: O=C(O)c1ccc(Cl)cc1
SELFIES: [O][=C][Branch1][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1]
InChI: InChI=1S/C7H5ClO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)
Topological polar surface area: 37.3
XLogP: 2.7
The molecule is a sesterterpenoid isolated from the marine sponge Aplysinopsis digitata that exhibits cytotoxicity against P388 mouse leukemia cells. It has a role as a metabolite and an antineoplastic agent. It is a sesterterpenoid, a primary alcohol, a tertiary alcohol and a butenolide.
IUPAC name: 3-(hydroxymethyl)-2-[(2Z,6E)-3-(hydroxymethyl)-9-[(1S,2S)-2-hydroxy-2,6,6-trimethylcyclohexyl]-7-methylnona-2,6-dienyl]-2H-furan-5-one
SMILES: C/C(=C\CC/C(=C/CC1OC(=O)C=C1CO)CO)CC[C@H]1C(C)(C)CCC[C@]1(C)O
SELFIES: [C][/C][=Branch2][Ring1][#Branch1][=C][\C][C][/C][=Branch1][#C][=C][/C][C][O][C][=Branch1][C][=O][C][=C][Ring1][=Branch1][C][O][C][O][C][C][C@H1][C][Branch1][C][C][Branch1][C][C][C][C][C][C@][Ring1][Branch2][Branch1][C][C][O]
InChI: InChI=1S/C25H40O5/c1-18(9-12-22-24(2,3)13-6-14-25(22,4)29)7-5-8-19(16-26)10-11-21-20(17-27)15-23(28)30-21/h7,10,15,21-22,26-27,29H,5-6,8-9,11-14,16-17H2,1-4H3/b18-7+,19-10-/t21?,22-,25-/m0/s1
Topological polar surface area: 87.0
XLogP: 3.8
The molecule is a member of pyrazines, a member of guanidines and a Cypridina luciferin. It has a role as a member of oxidized luciferins. It is a conjugate base of an oxidized Cypridina luciferin(1+).
IUPAC name: (2S)-N-[3-[3-(diaminomethylideneamino)propyl]-5-(1H-indol-3-yl)pyrazin-2-yl]-2-methylbutanamide
SMILES: CC[C@H](C)C(O)=Nc1ncc(-c2c[nH]c3ccccc23)nc1CCCNC(=N)N
SELFIES: [C][C][C@H1][Branch1][C][C][C][Branch1][C][O][=N][C][=N][C][=C][Branch1][=C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][=C][Ring1][#C][C][C][C][N][C][=Branch1][C][=N][N]
InChI: InChI=1S/C21H27N7O/c1-3-13(2)20(29)28-19-17(9-6-10-24-21(22)23)27-18(12-26-19)15-11-25-16-8-5-4-7-14(15)16/h4-5,7-8,11-13,25H,3,6,9-10H2,1-2H3,(H4,22,23,24)(H,26,28,29)/t13-/m0/s1
Topological polar surface area: 135.0
XLogP: 1.6
The molecule is a linear amino trisaccharide consisting of an alpha-sialyl residue linked (2->3) to an O-6-sulfated beta-D-galactosyl residue that in turn is linked (1->4) to an N-acetyl-beta-D-glucosaminyl residue at the reducing end. It has a role as an epitope. It is an amino trisaccharide, a glucosamine oligosaccharide and an oligosaccharide sulfate.
IUPAC name: (2S,4S,5R,6R)-5-acetamido-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(sulfooxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
SMILES: CC(O)=N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](COS(=O)(=O)O)[C@H](O)[C@H](O[C@]3(C(=O)O)C[C@H](O)[C@@H](N=C(C)O)[C@H]([C@H](O)[C@H](O)CO)O3)[C@H]2O)[C@@H](CO)O[C@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@@H1][C@@H1][Branch1][C][O][C@H1][Branch2][=Branch1][=Branch1][O][C@@H1][O][C@H1][Branch1][O][C][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C@H1][Branch1][C][O][C@H1][Branch2][Ring2][=Branch2][O][C@][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C@H1][Branch1][C][O][C@@H1][Branch1][#Branch1][N][=C][Branch1][C][C][O][C@H1][Branch1][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O][O][Ring2][Ring1][Ring2][C@H1][Ring2][Ring2][C][O][C@@H1][Branch1][Ring1][C][O][O][C@H1][Ring2][Ring2][=N][O]
InChI: InChI=1S/C25H42N2O22S/c1-7(30)26-13-9(32)3-25(24(39)40,48-20(13)15(34)10(33)4-28)49-21-16(35)12(6-44-50(41,42)43)46-23(18(21)37)47-19-11(5-29)45-22(38)14(17(19)36)27-8(2)31/h9-23,28-29,32-38H,3-6H2,1-2H3,(H,26,30)(H,27,31)(H,39,40)(H,41,42,43)/t9-,10+,11+,12+,13+,14+,15+,16-,17+,18+,19+,20+,21-,22+,23-,25-/m0/s1
Topological polar surface area: 396.0
XLogP: -8.1