introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a trimethoxyflavone that is myricetin in which the hydroxy groups at position 3, 4' and 5' have been replaced by methoxy groups. It has been isolated from Combretum quadrangulare. It has a role as a plant metabolite. It is a trimethoxyflavone and a dihydroxyflavone. It derives from a myricetin.
IUPAC name: 5,7-dihydroxy-2-(3-hydroxy-4,5-dimethoxyphenyl)-3-methoxychromen-4-one
SMILES: COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2OC)cc(O)c1OC
SELFIES: [C][O][C][=C][C][Branch2][Ring1][#Branch2][C][O][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][Branch2][C][=Branch1][C][=O][C][=Ring1][=N][O][C][=C][C][Branch1][C][O][=C][Ring2][Ring1][=Branch1][O][C]
InChI: InChI=1S/C18H16O8/c1-23-13-5-8(4-11(21)17(13)24-2)16-18(25-3)15(22)14-10(20)6-9(19)7-12(14)26-16/h4-7,19-21H,1-3H3
Topological polar surface area: 115.0
XLogP: 2.8
The molecule is a tricyclic diterpene with formula C20H32 which is produced by a diterpene cyclase gene expressed in an engineered Streptomyces host. It is a diterpene, a carbotricyclic compound and a polycyclic olefin.
IUPAC name: (1Z,3R,7S,9Z,12S,15S)-3,6,6,10,15-pentamethyltricyclo[10.3.0.03,7]pentadeca-1,9-diene
SMILES: C/C1=C/C[C@H]2C(C)(C)CC[C@]2(C)/C=C2\[C@@H](CC[C@@H]2C)C1
SELFIES: [C][/C][=C][/C][C@H1][C][Branch1][C][C][Branch1][C][C][C][C][C@][Ring1][#Branch1][Branch1][C][C][/C][=C][\C@@H1][Branch1][#Branch1][C][C][C@@H1][Ring1][Branch1][C][C][Ring2][Ring1][Ring1]
InChI: InChI=1S/C20H32/c1-14-6-9-18-19(3,4)10-11-20(18,5)13-17-15(2)7-8-16(17)12-14/h6,13,15-16,18H,7-12H2,1-5H3/b14-6-,17-13-/t15-,16-,18-,20+/m0/s1
Topological polar surface area: 0.0
XLogP: 6.1
The molecule is a terminal acetylenic compound that is a 3-carbon, straight-chain, monounsaturated fatty acid having one acetylenic bond. It has a role as a xenobiotic metabolite. It is an acetylenic fatty acid, a monounsaturated fatty acid, a short-chain fatty acid, a terminal acetylenic compound and an alpha,beta-unsaturated monocarboxylic acid. It is a conjugate acid of a propynoate.
IUPAC name: prop-2-ynoic acid
SMILES: C#CC(=O)O
SELFIES: [C][#C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C3H2O2/c1-2-3(4)5/h1H,(H,4,5)
Topological polar surface area: 37.3
XLogP: 0.3
The molecule is a dihydroxy monocarboxylic acid that is 15-hydroxypentadecanoic acid in which the pro-R hydrogen beta to the carboxy group is replaced by a hydroxy group. It is a 3-hydroxy carboxylic acid, an omega-hydroxy fatty acid, a dihydroxy monocarboxylic acid and a long-chain fatty acid. It derives from a 15-hydroxypentadecanoic acid.
IUPAC name: (3R)-3,15-dihydroxypentadecanoic acid
SMILES: O=C(O)C[C@H](O)CCCCCCCCCCCCO
SELFIES: [O][=C][Branch1][C][O][C][C@H1][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C][O]
InChI: InChI=1S/C15H30O4/c16-12-10-8-6-4-2-1-3-5-7-9-11-14(17)13-15(18)19/h14,16-17H,1-13H2,(H,18,19)/t14-/m1/s1
Topological polar surface area: 77.8
XLogP: 3.6
The molecule is a member of the class of hydroquinones that is 2,3-dimethoxyhydroquinone in which the hydrogens at positions 5 and 6 have been replaced by a methyl group and a decyl group. It is a member of hydroquinones and a member of methoxybenzenes.
IUPAC name: 2-decyl-5,6-dimethoxy-3-methylbenzene-1,4-diol
SMILES: CCCCCCCCCCc1c(C)c(O)c(OC)c(OC)c1O
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][=C][Branch1][C][C][C][Branch1][C][O][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][N][O]
InChI: InChI=1S/C19H32O4/c1-5-6-7-8-9-10-11-12-13-15-14(2)16(20)18(22-3)19(23-4)17(15)21/h20-21H,5-13H2,1-4H3
Topological polar surface area: 58.9
XLogP: 6.4
The molecule is a dipeptide formed from L-methionine and glycine residues. It has a role as a metabolite. It derives from a L-methionine and a glycine.
IUPAC name: 2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]acetic acid
SMILES: CSCC[C@H](N)C(O)=NCC(=O)O
SELFIES: [C][S][C][C][C@H1][Branch1][C][N][C][Branch1][C][O][=N][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C7H14N2O3S/c1-13-3-2-5(8)7(12)9-4-6(10)11/h5H,2-4,8H2,1H3,(H,9,12)(H,10,11)/t5-/m0/s1
Topological polar surface area: 118.0
XLogP: -3.0
The molecule is a chiral mycolic acid analogue comprising 3-hydroxypropanoic acid having a tetracosanyl group at position 2 and a further long-chain alkyl group containing cyclopropyl and methoxy functions attached at position 3.
IUPAC name: (2R)-2-[(1R)-1-hydroxy-18-[(1R,2S)-2-[(17S,18S)-17-methoxy-18-methylhexatriacontyl]cyclopropyl]octadecyl]hexacosanoic acid
SMILES: CCCCCCCCCCCCCCCCCCCCCCCC[C@@H](C(=O)O)[C@H](O)CCCCCCCCCCCCCCCCC[C@@H]1C[C@@H]1CCCCCCCCCCCCCCCC[C@H](OC)[C@@H](C)CCCCCCCCCCCCCCCCCC
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@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@H1][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C@@H1][C][C@@H1][Ring1][Ring1][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C@H1][Branch1][Ring1][O][C][C@@H1][Branch1][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C85H168O4/c1-5-7-9-11-13-15-17-19-21-23-24-25-26-27-28-32-39-45-51-57-63-69-75-82(85(87)88)83(86)76-70-64-58-52-46-40-33-29-31-37-43-49-55-61-67-73-80-78-81(80)74-68-62-56-50-44-38-34-35-41-47-53-59-65-71-77-84(89-4)79(3)72-66-60-54-48-42-36-30-22-20-18-16-14-12-10-8-6-2/h79-84,86H,5-78H2,1-4H3,(H,87,88)/t79-,80+,81-,82+,83+,84-/m0/s1
Topological polar surface area: 66.8
XLogP: 40.2
The molecule is a 17beta-hydroxy steroid that is 17beta-estradiol in which the hydrogen at position 4 has been replaced by a methoxy group. It has a role as an estrogen, a human metabolite and a rat metabolite. It is a 17beta-hydroxy steroid, a 3-hydroxy steroid, an aromatic ether and a member of phenols. It derives from a 17beta-estradiol.
IUPAC name: (8R,9S,13S,14S,17S)-4-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
SMILES: COc1c(O)ccc2c1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12
SELFIES: [C][O][C][=C][Branch1][C][O][C][=C][C][=C][Ring1][#Branch1][C][C][C@@H1][C@@H1][Ring1][=Branch1][C][C][C@][Branch1][C][C][C@@H1][Branch1][C][O][C][C][C@@H1][Ring1][O][Ring1][#Branch1]
InChI: InChI=1S/C19H26O3/c1-19-10-9-12-11-5-7-16(20)18(22-2)14(11)4-3-13(12)15(19)6-8-17(19)21/h5,7,12-13,15,17,20-21H,3-4,6,8-10H2,1-2H3/t12-,13-,15+,17+,19+/m1/s1
Topological polar surface area: 49.7
XLogP: 4.0
The molecule is a cembrane diterpenoid that is cembra-2E,8-(19),11Z-trien-20,10-olide substituted by hydroxy groups at positions 1, 4 and 7. It has been isolated from the leaves of Croton gratissimus. It has a role as a metabolite. It is a cembrane diterpenoid, a diterpene lactone, a macrocycle and a triol.
IUPAC name: (4S,5E,7S,10R,13R)-4,7,10-trihydroxy-7-methyl-11-methylidene-4-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),5-dien-15-one
SMILES: C=C1C[C@@H]2C=C(CC[C@](O)(C(C)C)/C=C/[C@@](C)(O)CC[C@H]1O)C(=O)O2
SELFIES: [C][=C][C][C@@H1][C][=C][Branch2][Ring1][=C][C][C][C@][Branch1][C][O][Branch1][=Branch1][C][Branch1][C][C][C][/C][=C][/C@@][Branch1][C][C][Branch1][C][O][C][C][C@H1][Ring2][Ring1][Ring2][O][C][=Branch1][C][=O][O][Ring2][Ring1][=Branch1]
InChI: InChI=1S/C20H30O5/c1-13(2)20(24)8-5-15-12-16(25-18(15)22)11-14(3)17(21)6-7-19(4,23)9-10-20/h9-10,12-13,16-17,21,23-24H,3,5-8,11H2,1-2,4H3/b10-9+/t16-,17-,19+,20-/m1/s1
Topological polar surface area: 87.0
XLogP: 1.7
The molecule is dianion of 2-deoxy-D-glucose 6-phosphate arising from deprotonation of both phosphate OH groups. It derives from a D-glucose. It is a conjugate base of a 2-deoxy-D-glucose 6-phosphate.
IUPAC name: [(2R,3S,4R)-2,3,4-trihydroxy-6-oxohexyl] phosphate
SMILES: O=CC[C@@H](O)[C@H](O)[C@H](O)COP(=O)([O-])[O-]
SELFIES: [O][=C][C][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1]
InChI: InChI=1S/C6H13O8P/c7-2-1-4(8)6(10)5(9)3-14-15(11,12)13/h2,4-6,8-10H,1,3H2,(H2,11,12,13)/p-2/t4-,5-,6+/m1/s1
Topological polar surface area: 150.0
XLogP: -4.1
The molecule is a UDP-4-dehydro-6-deoxy-D-glucose obtained by deprotonation of the phosphate OH groups of UDP-4-dehydro-6-deoxy-alpha-D-glucose; major species at pH 7.3. It is a conjugate base of an UDP-4-dehydro-6-deoxy-alpha-D-glucose.
IUPAC name: [(2R,3R,4R,6R)-3,4-dihydroxy-6-methyl-5-oxooxan-2-yl] [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate
SMILES: C[C@H]1O[C@H](OP(=O)(O)OP(=O)([O-])OC[C@H]2O[C@@H](n3ccc([O-])nc3=O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)C1=O
SELFIES: [C][C@H1][O][C@H1][Branch2][Ring2][N][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C@H1][O][C@@H1][Branch1][=N][N][C][=C][C][Branch1][C][O-1][=N][C][Ring1][#Branch1][=O][C@H1][Branch1][C][O][C@@H1][Ring1][=C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][Ring2][Ring1][P][=O]
InChI: InChI=1S/C15H22N2O16P2/c1-5-8(19)10(21)12(23)14(30-5)32-35(27,28)33-34(25,26)29-4-6-9(20)11(22)13(31-6)17-3-2-7(18)16-15(17)24/h2-3,5-6,9-14,20-23H,4H2,1H3,(H,25,26)(H,27,28)(H,16,18,24)/p-2/t5-,6-,9-,10+,11-,12-,13-,14-/m1/s1
Topological polar surface area: 274.0
XLogP: -5.9
The molecule is l-Canavanine in zwitterionic form. It is a conjugate base of a L-canavanine(1+). It is a tautomer of a L-canavanine.
IUPAC name: (2S)-2-azaniumyl-4-(diaminomethylideneamino)oxybutanoate
SMILES: N=C(N)NOCC[C@H](N)C(=O)O
SELFIES: [N][=C][Branch1][C][N][N][O][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C5H12N4O3/c6-3(4(10)11)1-2-12-9-5(7)8/h3H,1-2,6H2,(H,10,11)(H4,7,8,9)/t3-/m0/s1
Topological polar surface area: 141.0
XLogP: -3.4
The molecule is a polysaccharide derivative comprised of a [2)-alpha-L-Rhap(III)-(1->2)-alpha-L-Rhap(II)-(1->3)-alpha-L-Rhap(I)-(1->3)-beta-D-GlcpNAc-(1->] tetrasaccharide repeat modified by the (1->3) linkage of an alpha-D-glucosyl group to the Rha(II) residue and by addition of an acetyl group to either O-3 or O-4 of many of the Rha(III) residues (35% to O-3; 25% to O-4). The structure provided is representative of that in Shigella flexneri serotype 5a and shows the most common repeating unit. It has a role as an antigen.
IUPAC name: [(2S,3R,4R,5S,6S)-2-[(2S,3R,4R,5S,6S)-2-[(2S,3R,4R,5S,6S)-2-[(2R,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl]oxy-5-hydroxy-6-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl] acetate
SMILES: CC(=O)O[C@@H]1[C@@H](O)[C@H](C)O[C@@H](O[C@H]2[C@H](O[C@@H]3[C@@H](O)[C@H](C)O[C@@H](O[C@H]4[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]4N=C(C)O)[C@@H]3O)O[C@@H](C)[C@H](O)[C@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O
SELFIES: [C][C][=Branch1][C][=O][O][C@@H1][C@@H1][Branch1][C][O][C@H1][Branch1][C][C][O][C@@H1][Branch2][#Branch1][Branch1][O][C@H1][C@H1][Branch2][Ring2][=C][O][C@@H1][C@@H1][Branch1][C][O][C@H1][Branch1][C][C][O][C@@H1][Branch2][Ring1][#Branch2][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][C@@H1][Branch1][C][O][C@@H1][Ring1][#Branch2][N][=C][Branch1][C][C][O][C@@H1][Ring2][Ring1][#Branch1][O][O][C@@H1][Branch1][C][C][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][P][O][C@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C@@H1][Ring2][Branch1][=Branch1][O]
InChI: InChI=1S/C34H57NO24/c1-8-16(40)26(53-12(5)39)23(47)33(51-8)59-29-28(58-31-22(46)21(45)19(43)13(6-36)55-31)18(42)10(3)52-34(29)57-27-17(41)9(2)50-32(24(27)48)56-25-15(35-11(4)38)30(49)54-14(7-37)20(25)44/h8-10,13-34,36-37,40-49H,6-7H2,1-5H3,(H,35,38)/t8-,9-,10-,13+,14+,15+,16-,17-,18-,19+,20+,21-,22+,23+,24+,25+,26+,27+,28+,29+,30+,31+,32-,33-,34-/m0/s1
Topological polar surface area: 381.0
XLogP: -6.9
The molecule is an organosulfonate oxoanion obtained by the removal of three protons from Fast green FCF(1+). It is a conjugate base of a Fast green FCF(1+).
IUPAC name: 2-[[4-[ethyl-[(3-sulfonatophenyl)methyl]amino]phenyl]-[4-[ethyl-[(3-sulfonatophenyl)methyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]methyl]-5-hydroxybenzenesulfonate
SMILES: CCN(Cc1cccc(S(=O)(=O)[O-])c1)c1ccc(C(=C2C=CC(=O)C=C2S(=O)(=O)O)c2ccc(N(CC)Cc3cccc(S(=O)(=O)[O-])c3)cc2)cc1
SELFIES: [C][C][N][Branch2][Ring1][Ring2][C][C][=C][C][=C][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][=C][Ring1][#Branch2][C][=C][C][=C][Branch2][Branch1][N][C][=Branch2][Ring1][Ring2][=C][C][=C][C][=Branch1][C][=O][C][=C][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][C][=C][Branch2][Ring1][=Branch2][N][Branch1][Ring1][C][C][C][C][=C][C][=C][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring2][C][=C][Ring2][Ring2][=Branch1]
InChI: InChI=1S/C37H36N2O10S3/c1-3-38(24-26-7-5-9-33(21-26)50(41,42)43)30-15-11-28(12-16-30)37(35-20-19-32(40)23-36(35)52(47,48)49)29-13-17-31(18-14-29)39(4-2)25-27-8-6-10-34(22-27)51(44,45)46/h5-23H,3-4,24-25H2,1-2H3,(H3,41,42,43,44,45,46,47,48,49)/p-2
Topological polar surface area: 223.0
XLogP: 4.2
The molecule is an aminoimidazole that is 5-amino-1H-imidazole which is substituted at positions 1 and 4 by anilino and cyano groups, respectively. It is an aminoimidazole, a nitrile, a primary amino compound and a secondary amino compound.
IUPAC name: 5-amino-1-anilinoimidazole-4-carbonitrile
SMILES: N#Cc1ncn(Nc2ccccc2)c1N
SELFIES: [N][#C][C][N][=C][N][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][N][N]
InChI: InChI=1S/C10H9N5/c11-6-9-10(12)15(7-13-9)14-8-4-2-1-3-5-8/h1-5,7,14H,12H2
Topological polar surface area: 79.7
XLogP: 2.2
The molecule is the conjugate acid of (R)-N-methylcoclaurine arising from protonation of the tertiary amino group; major species at pH 7.3. It is a conjugate acid of a (R)-N-methylcoclaurine.
IUPAC name: (1R)-1-[(4-hydroxyphenyl)methyl]-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-7-ol
SMILES: COc1cc2c(cc1O)[C@@H](Cc1ccc(O)cc1)[NH+](C)CC2
SELFIES: [C][O][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][O][C@@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][NH1+1][Branch1][C][C][C][C][Ring2][Ring1][C]
InChI: InChI=1S/C18H21NO3/c1-19-8-7-13-10-18(22-2)17(21)11-15(13)16(19)9-12-3-5-14(20)6-4-12/h3-6,10-11,16,20-21H,7-9H2,1-2H3/p+1/t16-/m1/s1
Topological polar surface area: 54.1
XLogP: 3.0
The molecule is an aryl sulfate that is trans-caffeic acid in which the phenolic hydrogen at position 3 is replaced by a sulfo group. A metabolite from coffee. It has a role as a human xenobiotic metabolite, a human blood serum metabolite and a human urinary metabolite. It is a monohydroxycinnamic acid and an aryl sulfate. It derives from a trans-caffeic acid. It is a conjugate acid of a caffeic acid 3-sulfate(2-).
IUPAC name: (E)-3-(4-hydroxy-3-sulfooxyphenyl)prop-2-enoic acid
SMILES: O=C(O)/C=C/c1ccc(O)c(OS(=O)(=O)O)c1
SELFIES: [O][=C][Branch1][C][O][/C][=C][/C][=C][C][=C][Branch1][C][O][C][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O][=C][Ring1][N]
InChI: InChI=1S/C9H8O7S/c10-7-3-1-6(2-4-9(11)12)5-8(7)16-17(13,14)15/h1-5,10H,(H,11,12)(H,13,14,15)/b4-2+
Topological polar surface area: 130.0
XLogP: 0.6
The molecule is a malate salt resulting from the reaction of equimolar amounts of pizotifen and malic acid. A sedating antihistamine with strong serotonin antagonist and weak antimuscarinic activity, it is used for the treatment of migraine and the prevention of headache attacks during cluster periods. It has a role as a histamine antagonist, a muscarinic antagonist and a serotonergic antagonist. It contains a pizotifen(1+).
IUPAC name: 2-hydroxybutanedioic acid;1-methyl-4-(6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-2-ylidene)piperidine
SMILES: CN1CCC(=C2c3ccccc3CCc3sccc32)CC1.O=C(O)CC(O)C(=O)O
SELFIES: [C][N][C][C][C][=Branch2][Ring1][Branch1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][S][C][=C][C][=Ring1][Branch1][Ring1][=C][C][C][Ring2][Ring1][Ring2].[O][=C][Branch1][C][O][C][C][Branch1][C][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C19H21NS.C4H6O5/c1-20-11-8-15(9-12-20)19-16-5-3-2-4-14(16)6-7-18-17(19)10-13-21-18;5-2(4(8)9)1-3(6)7/h2-5,10,13H,6-9,11-12H2,1H3;2,5H,1H2,(H,6,7)(H,8,9)
Topological polar surface area: 126.0
The molecule is an amino pentasaccharide consisting of alpha-D-galactose, beta-D-galactose N-acetyl-alpha-D-glucosamine, beta-D-galactose, and beta-D-glucose residues joined in sequence with ((1->4)-, (1->4)-, (1->3)- and (1->4)-linkages, respectively. It is a glucosamine oligosaccharide and an amino pentasaccharide.
IUPAC name: N-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
SMILES: CC(O)=N[C@H]1[C@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O)O[C@@H]3CO)[C@@H]2O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@H1][C@H1][Branch2][Ring2][#Branch2][O][C@H1][C@@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][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][Ring2][Ring1][Branch1][O][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch2][Ring2][#Branch2][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][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][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][Branch1][O][C@@H1][Ring2][Branch1][=Branch1][O]
InChI: InChI=1S/C32H55NO26/c1-7(39)33-13-16(42)24(56-31-22(48)19(45)26(12(6-38)55-31)57-30-21(47)17(43)14(40)8(2-34)52-30)11(5-37)54-29(13)59-27-15(41)9(3-35)53-32(23(27)49)58-25-10(4-36)51-28(50)20(46)18(25)44/h8-32,34-38,40-50H,2-6H2,1H3,(H,33,39)/t8-,9-,10-,11-,12-,13-,14+,15+,16-,17+,18-,19-,20-,21-,22-,23-,24-,25-,26+,27+,28-,29+,30-,31+,32+/m1/s1
Topological polar surface area: 436.0
XLogP: -10.6
The molecule is trianion of 1-carboxyvinyl carboxyphosphonate arising from deprotonation of the carboxy and phosphonate groups; major species at pH 7.3. It is a dicarboxylic acid dianion and an organophosphonate oxoanion. It is a conjugate base of a 1-carboxyvinyl carboxyphosphonate.
IUPAC name: 2-[carboxylato(oxido)phosphoryl]oxyprop-2-enoate
SMILES: C=C(OP(=O)([O-])C(=O)[O-])C(=O)[O-]
SELFIES: [C][=C][Branch1][=C][O][P][=Branch1][C][=O][Branch1][C][O-1][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C4H5O7P/c1-2(3(5)6)11-12(9,10)4(7)8/h1H2,(H,5,6)(H,7,8)(H,9,10)/p-3
Topological polar surface area: 130.0
XLogP: 0.5
The molecule is oxytocin in which the hydrogen on the phenolic hydroxy group is substituted by methyl, the amino group on the cysteine residue is substituted by hydrogen, and the sulfur of the cysteine residue is replaced by a methylene group. A synthetic carba-analogue of oxytocin, it is used to control bleeding after giving birth. Like oxytocin, it causes contraction of the uterus. It has a role as an oxytocic.
IUPAC name: (2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-1-[(3R,6S,9S,12S,15S)-6-(2-amino-2-oxoethyl)-9-(3-amino-3-oxopropyl)-12-[(2S)-butan-2-yl]-15-[(4-methoxyphenyl)methyl]-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentazacycloicosane-3-carbonyl]pyrrolidine-2-carboxamide
SMILES: CC[C@H](C)[C@@H]1N=C(O)[C@H](Cc2ccc(OC)cc2)N=C(O)CCCSC[C@@H](C(=O)N2CCC[C@H]2C(O)=N[C@@H](CC(C)C)C(O)=NCC(=N)O)N=C(O)[C@H](CC(=N)O)N=C(O)[C@H](CCC(=N)O)N=C1O
SELFIES: [C][C][C@H1][Branch1][C][C][C@@H1][N][=C][Branch1][C][O][C@H1][Branch1][=C][C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][N][=C][Branch1][C][O][C][C][C][S][C][C@@H1][Branch2][Ring2][Branch1][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][Branch1][C][O][=N][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C][Branch1][C][O][=N][C][C][=Branch1][C][=N][O][N][=C][Branch1][C][O][C@H1][Branch1][#Branch1][C][C][=Branch1][C][=N][O][N][=C][Branch1][C][O][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=N][O][N][=C][Ring2][Branch1][S][O]
InChI: InChI=1S/C45H69N11O12S/c1-6-25(4)38-44(66)51-28(15-16-34(46)57)40(62)52-31(21-35(47)58)41(63)54-32(23-69-18-8-10-37(60)50-30(42(64)55-38)20-26-11-13-27(68-5)14-12-26)45(67)56-17-7-9-33(56)43(65)53-29(19-24(2)3)39(61)49-22-36(48)59/h11-14,24-25,28-33,38H,6-10,15-23H2,1-5H3,(H2,46,57)(H2,47,58)(H2,48,59)(H,49,61)(H,50,60)(H,51,66)(H,52,62)(H,53,65)(H,54,63)(H,55,64)/t25-,28-,29-,30-,31-,32-,33-,38-/m0/s1
Topological polar surface area: 388.0
XLogP: -1.1
The molecule is a 2-oxo monocarboxylic acid anion that is the conjugate base of 3-(4-hydroxycyclohex-2-en-1-ylidene)pyruvic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It derives from a pyruvate. It is a conjugate base of a 3-(4-hydroxycyclohex-2-en-1-ylidene)pyruvic acid.
IUPAC name: (3E)-3-(4-hydroxycyclohex-2-en-1-ylidene)-2-oxopropanoate
SMILES: O=C([O-])C(=O)/C=C1/C=CC(O)CC1
SELFIES: [O][=C][Branch1][C][O-1][C][=Branch1][C][=O][/C][=C][/C][=C][C][Branch1][C][O][C][C][Ring1][#Branch1]
InChI: InChI=1S/C9H10O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1,3,5,7,10H,2,4H2,(H,12,13)/p-1/b6-5-
Topological polar surface area: 77.4
XLogP: 0.7
The molecule is a flavagline with a cyclopenta[bc]benzopyran skeleton isolated from the leaves of Aglaia forbesii. It exhibits antitubercular and antiviral activity. It has a role as a metabolite, an antitubercular agent and an antiviral agent. It is a member of methoxybenzenes, a member of benzamides, a bridged compound, a flavagline, a tertiary alcohol and a secondary alcohol.
IUPAC name: (1R,9R,10R,11S,12R)-N-(4-benzamidobutyl)-1,12-dihydroxy-3,5-dimethoxy-9-(4-methoxyphenyl)-10-phenyl-8-oxatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxamide
SMILES: COc1ccc([C@@]23Oc4cc(OC)cc(OC)c4[C@@](O)([C@H]2O)[C@@H](C(O)=NCCCCN=C(O)c2ccccc2)[C@@H]3c2ccccc2)cc1
SELFIES: [C][O][C][=C][C][=C][Branch2][=Branch1][Ring1][C@@][O][C][=C][C][Branch1][Ring1][O][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][C@@][Branch1][C][O][Branch1][Branch1][C@H1][Ring1][#C][O][C@@H1][Branch2][Ring1][#Branch1][C][Branch1][C][O][=N][C][C][C][C][N][=C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][Ring2][Ring2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring2][=C]
InChI: InChI=1S/C38H40N2O8/c1-45-27-18-16-26(17-19-27)38-31(24-12-6-4-7-13-24)33(35(42)40-21-11-10-20-39-34(41)25-14-8-5-9-15-25)37(44,36(38)43)32-29(47-3)22-28(46-2)23-30(32)48-38/h4-9,12-19,22-23,31,33,36,43-44H,10-11,20-21H2,1-3H3,(H,39,41)(H,40,42)/t31-,33+,36+,37-,38-/m0/s1
Topological polar surface area: 136.0
XLogP: 4.3
The molecule is a leukotriene obtained by formal dehydrogenation of the 10,11-double bond in leukotriene B4. It has a role as a human xenobiotic metabolite and a human urinary metabolite. It is a dihydroxy monocarboxylic acid, a leukotriene, a long-chain fatty acid and a hydroxy polyunsaturated fatty acid. It is a conjugate acid of a 10,11-dihydroleukotriene B4(1-).
IUPAC name: (5S,6Z,8E,12S,14Z)-5,12-dihydroxyicosa-6,8,14-trienoic acid
SMILES: CCCCC/C=C\C[C@@H](O)CC/C=C/C=C\[C@@H](O)CCCC(=O)O
SELFIES: [C][C][C][C][C][/C][=C][\C][C@@H1][Branch1][C][O][C][C][/C][=C][/C][=C][\C@@H1][Branch1][C][O][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C20H34O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h6-9,11,15,18-19,21-22H,2-5,10,12-14,16-17H2,1H3,(H,23,24)/b8-7+,9-6-,15-11-/t18-,19-/m1/s1
Topological polar surface area: 77.8
XLogP: 4.3
The molecule is an aldoxime obtained by the formal condensation of the aldehyde group of pyridine-3-carbaldehyde (nicotinaldehyde) with hydroxylamine. It is a member of pyridines and an aldoxime. It derives from a pyridine-3-carbaldehyde.
IUPAC name: N-(pyridin-3-ylmethylidene)hydroxylamine
SMILES: ON=Cc1cccnc1
SELFIES: [O][N][=C][C][=C][C][=C][N][=C][Ring1][=Branch1]
InChI: InChI=1S/C6H6N2O/c9-8-5-6-2-1-3-7-4-6/h1-5,9H
Topological polar surface area: 45.5
XLogP: 0.6