introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a meroterpenoid resulting from the formal condensation of the hydroxy group of fumagillol with the carboxylic acid group of (all-E)-deca-2,4,6,8-tetraenedioic acid. Originally isolated from the fungus Aspergillus fumigatus, it is used for the control of Nosema infection in honey bees. It has a role as an angiogenesis inhibitor, an antibacterial drug, an antiprotozoal drug, a methionine aminopeptidase 2 inhibitor, an antimicrobial agent and a fungal metabolite. It is an organooxygen heterocyclic antibiotic, a meroterpenoid, a carboxylic ester, a dicarboxylic acid monoester, an antibiotic antifungal drug and a spiro-epoxide. It derives from a fumagillol and an (all-E)-deca-2,4,6,8-tetraenedioic acid.
IUPAC name: (2E,4E,6E,8E)-10-[[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxy]-10-oxodeca-2,4,6,8-tetraenoic acid
SMILES: CO[C@@H]1[C@H](OC(=O)/C=C/C=C/C=C/C=C/C(=O)O)CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C
SELFIES: [C][O][C@@H1][C@H1][Branch2][Ring1][Ring1][O][C][=Branch1][C][=O][/C][=C][/C][=C][/C][=C][/C][=C][/C][=Branch1][C][=O][O][C][C][C@][Branch1][Branch1][C][O][Ring1][Ring1][C@H1][Ring2][Ring1][=Branch1][C@@][Branch1][C][C][O][C@@H1][Ring1][Ring2][C][C][=C][Branch1][C][C][C]
InChI: InChI=1S/C26H34O7/c1-18(2)13-14-20-25(3,33-20)24-23(30-4)19(15-16-26(24)17-31-26)32-22(29)12-10-8-6-5-7-9-11-21(27)28/h5-13,19-20,23-24H,14-17H2,1-4H3,(H,27,28)/b7-5+,8-6+,11-9+,12-10+/t19-,20-,23-,24-,25+,26+/m1/s1
Topological polar surface area: 97.9
XLogP: 4.0
The molecule is a member of triazoles, a triazole antifungal drug and a conazole antifungal drug. It has a role as a prodrug. It derives from a fluconazole.
IUPAC name: [2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-yl] dihydrogen phosphate
SMILES: O=P(O)(O)OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F
SELFIES: [O][=P][Branch1][C][O][Branch1][C][O][O][C][Branch1][=Branch2][C][N][C][=N][C][=N][Ring1][Branch1][Branch1][=Branch2][C][N][C][=N][C][=N][Ring1][Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F]
InChI: InChI=1S/C13H13F2N6O4P/c14-10-1-2-11(12(15)3-10)13(25-26(22,23)24,4-20-8-16-6-18-20)5-21-9-17-7-19-21/h1-3,6-9H,4-5H2,(H2,22,23,24)
Topological polar surface area: 128.0
XLogP: -0.6
The molecule is a dihydroxyflavanone that is (2S)-flavanone substituted by hydroxy groups at positions 5 and 7 and methyl groups at positions 6 and 8. Isolated from the buds of Cleistocalyx operculatus, it has been shown to exhibit inhibitory effects on the viral neuraminidases from two influenza viral strains, H1N1 and H9N2. It has a role as a plant metabolite and an EC 3.2.1.18 (exo-alpha-sialidase) inhibitor. It derives from a (2S)-flavanone.
IUPAC name: (2S)-5,7-dihydroxy-6,8-dimethyl-2-phenyl-2,3-dihydrochromen-4-one
SMILES: Cc1c(O)c(C)c2c(c1O)C(=O)C[C@@H](c1ccccc1)O2
SELFIES: [C][C][=C][Branch1][C][O][C][Branch1][C][C][=C][C][=Branch1][Branch1][=C][Ring1][Branch2][O][C][=Branch1][C][=O][C][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#C]
InChI: InChI=1S/C17H16O4/c1-9-15(19)10(2)17-14(16(9)20)12(18)8-13(21-17)11-6-4-3-5-7-11/h3-7,13,19-20H,8H2,1-2H3/t13-/m0/s1
Topological polar surface area: 66.8
XLogP: 3.5
The molecule is a tetracarboxylic acid anion obtained by deprotonation of the four carboxy groups of beta-citrylglutamic acid; major species at pH 7.3. It is a tetracarboxylic acid anion and a N-acyl-L-alpha-amino acid anion.
IUPAC name: 3-[[(1S)-1,3-dicarboxylatopropyl]carbamoyl]-3-hydroxypentanedioate
SMILES: O=C([O-])CC[C@H](N=C(O)C(O)(CC(=O)[O-])CC(=O)[O-])C(=O)[O-]
SELFIES: [O][=C][Branch1][C][O-1][C][C][C@H1][Branch2][Ring1][Branch2][N][=C][Branch1][C][O][C][Branch1][C][O][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C11H15NO10/c13-6(14)2-1-5(9(19)20)12-10(21)11(22,3-7(15)16)4-8(17)18/h5,22H,1-4H2,(H,12,21)(H,13,14)(H,15,16)(H,17,18)(H,19,20)/p-4/t5-/m0/s1
Topological polar surface area: 210.0
XLogP: -0.2
The molecule is a member of the class of 1,2-benzothiazoles that is 1,2-benzothiazole 1,1-dioxide substituted at position 3 by an allyloxy group. A fungicide used to control rice blast. It has a role as a plant activator and an antifungal agrochemical. It is a 1,2-benzisothiazole, an aromatic ether, a sulfone and a benzothiazole fungicide. It derives from a saccharin.
IUPAC name: 3-prop-2-enoxy-1,2-benzothiazole 1,1-dioxide
SMILES: C=CCOC1=NS(=O)(=O)c2ccccc21
SELFIES: [C][=C][C][O][C][=N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O]
InChI: InChI=1S/C10H9NO3S/c1-2-7-14-10-8-5-3-4-6-9(8)15(12,13)11-10/h2-6H,1,7H2
Topological polar surface area: 64.099
XLogP: 1.4
The molecule is a docosanoid that is (9E,11E,14E,16Z,19Z)-docosapentaenoic acid carrying three hydroxy substituents at positions 7, 8 and 13. It has a role as an anti-inflammatory agent, a human xenobiotic metabolite and a mouse metabolite. It is a docosanoid, a resolvin and a hydroxy polyunsaturated fatty acid. It is a conjugate acid of a resolvin T3(1-).
IUPAC name: (9E,11E,14E,16Z,19Z)-7,8,13-trihydroxydocosa-9,11,14,16,19-pentaenoic acid
SMILES: CC/C=C\C/C=C\C=C\C(O)/C=C/C=C/C(O)C(O)CCCCCC(=O)O
SELFIES: [C][C][/C][=C][\C][/C][=C][\C][=C][\C][Branch1][C][O][/C][=C][/C][=C][/C][Branch1][C][O][C][Branch1][C][O][C][C][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C22H34O5/c1-2-3-4-5-6-7-9-14-19(23)15-12-13-17-21(25)20(24)16-10-8-11-18-22(26)27/h3-4,6-7,9,12-15,17,19-21,23-25H,2,5,8,10-11,16,18H2,1H3,(H,26,27)/b4-3-,7-6-,14-9+,15-12+,17-13+
Topological polar surface area: 98.0
XLogP: 3.4
The molecule is a benzylisoquinoline alkaloid that is 6-methyl-5,6,7,8-tetrahydro[1,3]dioxolo[4,5-g]isoquinoline which is substituted at the 5-pro-S position by a (6R)-8-oxo-6,8-dihydrofuro[3,4-e][1,3]benzodioxol-6-yl group. A light-sensitive competitive antagonist of GABAA receptors. It was originally identified in 1932 in plant alkaloid extracts and has been isolated from Dicentra cucullaria, Adlumia fungosa, Fumariaceae, and several Corydalis species. It has a role as an agrochemical, a central nervous system stimulant, a GABA-gated chloride channel antagonist, a neurotoxin and a GABAA receptor antagonist. It is an isoquinoline alkaloid, a member of isoquinolines and a benzylisoquinoline alkaloid.
IUPAC name: (6R)-6-[(5S)-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-6H-furo[3,4-g][1,3]benzodioxol-8-one
SMILES: CN1CCc2cc3c(cc2[C@H]1[C@@H]1OC(=O)c2c1ccc1c2OCO1)OCO3
SELFIES: [C][N][C][C][C][=C][C][=C][Branch2][Ring1][=N][C][=C][Ring1][=Branch1][C@H1][Ring1][#Branch2][C@@H1][O][C][=Branch1][C][=O][C][=C][Ring1][=Branch1][C][=C][C][=C][Ring1][=Branch1][O][C][O][Ring1][Branch1][O][C][O][Ring2][Ring1][Branch1]
InChI: InChI=1S/C20H17NO6/c1-21-5-4-10-6-14-15(25-8-24-14)7-12(10)17(21)18-11-2-3-13-19(26-9-23-13)16(11)20(22)27-18/h2-3,6-7,17-18H,4-5,8-9H2,1H3/t17-,18+/m0/s1
Topological polar surface area: 66.5
XLogP: 2.6
The molecule is a 3alpha-hydroxy steroid that is cholan-24-oic acid substituted by hydroxy groups at positions 3 and 6. It has a role as a mouse metabolite and a human metabolite. It is a 3alpha-hydroxy steroid and a 6beta-hydroxy steroid. It derives from a cholic acid. It is a conjugate acid of a murideoxycholate.
IUPAC name: (4R)-4-[(3R,5R,6R,8S,9S,10R,13R,14S,17R)-3,6-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
SMILES: C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
SELFIES: [C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C@@H1][Branch1][C][O][C@@H1][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][=N][C][C][C@][Ring2][Ring1][Ring2][Ring1][P][C]
InChI: InChI=1S/C24H40O4/c1-14(4-7-22(27)28)17-5-6-18-16-13-21(26)20-12-15(25)8-10-24(20,3)19(16)9-11-23(17,18)2/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16+,17-,18+,19+,20+,21-,23-,24-/m1/s1
Topological polar surface area: 77.8
XLogP: 4.9
The molecule is cinchonan in which a hydrogen at position 9 is substituted by hydroxy (S configuration). It occurs in the bark of most varieties of Cinchona shrubs, and is frequently used for directing chirality in asymmetric synthesis. It has a role as a metabolite. It is a cinchona alkaloid and an (8xi)-cinchonan-9-ol. It derives from a hydride of a cinchonan.
IUPAC name: (S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol
SMILES: C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccccc12
SELFIES: [C][=C][C@H1][C][N][C][C][C@H1][Ring1][=Branch1][C][C@@H1][Ring1][=Branch1][C@@H1][Branch1][C][O][C][=C][C][=N][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1]
InChI: InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2/t13-,14-,18+,19-/m0/s1
Topological polar surface area: 36.4
XLogP: 2.7
The molecule is a polyprenylhydroquinone in which the polyprenyl substituent is at C-2 together with additional methyl and methoxy groups present at C3 and C-6 respectively.
IUPAC name: 5-methoxy-2-methyl-3-(3-methylbut-2-enyl)benzene-1,4-diol
SMILES: COc1cc(O)c(C)c(CC=C(C)C)c1O
SELFIES: [C][O][C][=C][C][Branch1][C][O][=C][Branch1][C][C][C][Branch1][Branch2][C][C][=C][Branch1][C][C][C][=C][Ring1][=N][O]
InChI: InChI=1S/C13H18O3/c1-8(2)5-6-10-9(3)11(14)7-12(16-4)13(10)15/h5,7,14-15H,6H2,1-4H3
Topological polar surface area: 49.7
XLogP: 3.5
The molecule is a tetracarboxylic acid. It has a role as a cofactor and a prosthetic group. It is a conjugate acid of a dipyrromethane cofactor(4-). It derives from a hydride of a dipyrromethane.
IUPAC name: 3-[5-[[3-(2-carboxyethyl)-4-(carboxymethyl)-5-methyl-1H-pyrrol-2-yl]methyl]-4-(carboxymethyl)-1H-pyrrol-3-yl]propanoic acid
SMILES: Cc1[nH]c(Cc2[nH]cc(CCC(=O)O)c2CC(=O)O)c(CCC(=O)O)c1CC(=O)O
SELFIES: [C][C][NH1][C][Branch2][Ring1][Branch2][C][C][NH1][C][=C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=Ring1][#Branch2][C][C][=Branch1][C][=O][O][=C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=Ring2][Ring1][=Branch2][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C20H24N2O8/c1-10-13(6-19(27)28)12(3-5-18(25)26)16(22-10)8-15-14(7-20(29)30)11(9-21-15)2-4-17(23)24/h9,21-22H,2-8H2,1H3,(H,23,24)(H,25,26)(H,27,28)(H,29,30)
Topological polar surface area: 181.0
XLogP: 0.3
The molecule is a menaquinol whose structure comprises a 2-methylbenzohydroquinone nucleus and a side chain of twelve isoprenoid units. It has a role as an electron donor.
IUPAC name: 2-[(2E,6E,10E,14E,18E,22E,26E,30E,34E,38E,42E)-3,7,11,15,19,23,27,31,35,39,43,47-dodecamethyloctatetraconta-2,6,10,14,18,22,26,30,34,38,42,46-dodecaenyl]-3-methylnaphthalene-1,4-diol
SMILES: CC(C)=CCC/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/CC/C(C)=C/CC/C(C)=C/Cc1c(C)c(O)c2ccccc2c1O
SELFIES: [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][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][/C][C][=C][Branch1][C][C][C][Branch1][C][O][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][N][O]
InChI: InChI=1S/C71H106O2/c1-54(2)28-17-29-55(3)30-18-31-56(4)32-19-33-57(5)34-20-35-58(6)36-21-37-59(7)38-22-39-60(8)40-23-41-61(9)42-24-43-62(10)44-25-45-63(11)46-26-47-64(12)48-27-49-65(13)52-53-67-66(14)70(72)68-50-15-16-51-69(68)71(67)73/h15-16,28,30,32,34,36,38,40,42,44,46,48,50-52,72-73H,17-27,29,31,33,35,37,39,41,43,45,47,49,53H2,1-14H3/b55-30+,56-32+,57-34+,58-36+,59-38+,60-40+,61-42+,62-44+,63-46+,64-48+,65-52+
Topological polar surface area: 40.5
XLogP: 25.2
The molecule is an ent-kaurane diterpenoid isolated from Isodon henryi and has been shown to exhibit cytotoxic activity. It has a role as a metabolite and an antineoplastic agent. It is an ent-kaurane diterpenoid, a tetracyclic diterpenoid, a cyclic ketone, a secondary alcohol and a bridged compound.
IUPAC name: (1R,2R,4R,6S,8S,9R,10S,13S,16R)-2,6,8,16-tetrahydroxy-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-15-one
SMILES: C=C1C(=O)[C@@]23[C@H](O)C[C@@H]4C(C)(C)[C@@H](O)C[C@H](O)[C@@]4(C)[C@@H]2CC[C@@H]1[C@H]3O
SELFIES: [C][=C][C][=Branch1][C][=O][C@@][C@H1][Branch1][C][O][C][C@@H1][C][Branch1][C][C][Branch1][C][C][C@@H1][Branch1][C][O][C][C@H1][Branch1][C][O][C@@][Ring1][#Branch2][Branch1][C][C][C@@H1][Ring1][S][C][C][C@@H1][Ring2][Ring1][=Branch1][C@H1][Ring2][Ring1][Ring2][O]
InChI: InChI=1S/C20H30O5/c1-9-10-5-6-11-19(4)12(18(2,3)13(21)8-14(19)22)7-15(23)20(11,16(9)24)17(10)25/h10-15,17,21-23,25H,1,5-8H2,2-4H3/t10-,11-,12+,13-,14-,15+,17+,19-,20-/m0/s1
Topological polar surface area: 98.0
XLogP: 1.1
The molecule is a methyl ketone that is butan-2-one substituted by a hydroxy group at position 3. It has a role as a metabolite. It is a methyl ketone and a secondary alpha-hydroxy ketone.
IUPAC name: 3-hydroxybutan-2-one
SMILES: CC(=O)C(C)O
SELFIES: [C][C][=Branch1][C][=O][C][Branch1][C][C][O]
InChI: InChI=1S/C4H8O2/c1-3(5)4(2)6/h3,5H,1-2H3
Topological polar surface area: 37.3
XLogP: -0.3
The molecule is a member of the class of imidazoles that is 1-(2,4-dichlorophenyl)-2-(imidazol-1-yl)ethanol in which the hydroxyl hydrogen is replaced by a 2,4-dichlorobenzyl group. It is an ether, a member of imidazoles and a dichlorobenzene.
IUPAC name: 1-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazole
SMILES: Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1
SELFIES: [Cl][C][=C][C][=C][Branch2][Ring1][#Branch2][C][O][C][Branch1][=Branch2][C][N][C][=C][N][=C][Ring1][Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][C][Branch1][C][Cl][=C][Ring2][Ring1][Branch2]
InChI: InChI=1S/C18H14Cl4N2O/c19-13-2-1-12(16(21)7-13)10-25-18(9-24-6-5-23-11-24)15-4-3-14(20)8-17(15)22/h1-8,11,18H,9-10H2
Topological polar surface area: 27.0
XLogP: 5.3
The molecule is a diamino-1,3,5-triazine that is 1,3,5-triazine-2,4-diamine substituted by a chloro group at position 6 while one of hydrogens of each amino group is replaced respectively by an ethyl and a propan-2-yl group. It has a role as a herbicide, an environmental contaminant and a xenobiotic. It is a chloro-1,3,5-triazine and a diamino-1,3,5-triazine. It derives from a 6-chloro-1,3,5-triazine-2,4-diamine.
IUPAC name: 6-chloro-4-N-ethyl-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine
SMILES: CCN=c1nc(Cl)[nH]c(=NC(C)C)[nH]1
SELFIES: [C][C][N][=C][N][=C][Branch1][C][Cl][NH1][C][=Branch1][#Branch1][=N][C][Branch1][C][C][C][NH1][Ring1][O]
InChI: InChI=1S/C8H14ClN5/c1-4-10-7-12-6(9)13-8(14-7)11-5(2)3/h5H,4H2,1-3H3,(H2,10,11,12,13,14)
Topological polar surface area: 62.7
XLogP: 2.6
The molecule is an organic cation obtained by deprotonation of the 5 and 7 positions of cyanidin 3-O-beta-D-glucoside. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It derives from a cyanidin cation. It is a conjugate base of a cyanidin 3-O-beta-D-glucoside betaine.
IUPAC name: 2-hydroxy-4-[5-hydroxy-7-oxo-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-yl]phenolate
SMILES: O=c1cc2oc(-c3ccc([O-])c(O)c3)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc-2c(O)c1
SELFIES: [O][=C][C][=C][O][C][Branch1][#C][C][=C][C][=C][Branch1][C][O-1][C][Branch1][C][O][=C][Ring1][Branch2][=C][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][=C][Ring2][Ring1][#Branch2][C][Branch1][C][O][=C][Ring2][Ring1][#C]
InChI: InChI=1S/C21H20O11/c22-7-16-17(27)18(28)19(29)21(32-16)31-15-6-10-12(25)4-9(23)5-14(10)30-20(15)8-1-2-11(24)13(26)3-8/h1-6,16-19,21-22,24-29H,7H2/p-1/t16-,17-,18+,19-,21-/m1/s1
Topological polar surface area: 189.0
XLogP: -0.5
The molecule is an amino disaccharide composed of N-acetylneuraminic acid and 2-(acetylamino)-2-deoxy-D-galactopyranose residues joined by an (alpha-2->6) glycosidic bond. It is a member of neuraminic acids, an amino disaccharide, a monocarboxylic acid and a member of acetamides.
IUPAC name: (2R,4S,5R,6R)-5-acetamido-2-[[(2R,3R,4R,5R)-5-acetamido-3,4,6-trihydroxyoxan-2-yl]methoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
SMILES: CC(O)=N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@@](OC[C@H]2OC(O)[C@H](N=C(C)O)[C@@H](O)[C@H]2O)(C(=O)O)C[C@@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@H1][C@H1][Branch1][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O][O][C@@][Branch2][Ring1][#Branch2][O][C][C@H1][O][C][Branch1][C][O][C@H1][Branch1][#Branch1][N][=C][Branch1][C][C][O][C@@H1][Branch1][C][O][C@H1][Ring1][N][O][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C@@H1][Ring2][Ring1][=C][O]
InChI: InChI=1S/C19H32N2O14/c1-6(23)20-11-8(25)3-19(18(31)32,35-16(11)13(27)9(26)4-22)33-5-10-14(28)15(29)12(17(30)34-10)21-7(2)24/h8-17,22,25-30H,3-5H2,1-2H3,(H,20,23)(H,21,24)(H,31,32)/t8-,9+,10+,11+,12+,13+,14-,15+,16+,17?,19+/m0/s1
Topological polar surface area: 265.0
XLogP: -5.6
The molecule is a member of the class of phenothiazines that is 10H-phenothiazine having a chloro substituent at the 2-position and a 3-(4-methylpiperazin-1-yl)propyl group at the N-10 position. It has a role as an antiemetic, a dopaminergic antagonist, an alpha-adrenergic antagonist, a cholinergic antagonist, a first generation antipsychotic, an EC 3.4.21.26 (prolyl oligopeptidase) inhibitor and a dopamine receptor D2 antagonist. It is an organochlorine compound, a N-alkylpiperazine, a N-methylpiperazine and a member of phenothiazines. It derives from a hydride of a 10H-phenothiazine.
IUPAC name: 2-chloro-10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine
SMILES: CN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1
SELFIES: [C][N][C][C][N][Branch2][Ring1][O][C][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Ring1][#C][C][C][Ring2][Ring1][Branch2]
InChI: InChI=1S/C20H24ClN3S/c1-22-11-13-23(14-12-22)9-4-10-24-17-5-2-3-6-19(17)25-20-8-7-16(21)15-18(20)24/h2-3,5-8,15H,4,9-14H2,1H3
Topological polar surface area: 35.0
XLogP: 4.9
The molecule is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2R)-3,3,4-trimethyl-6-oxo-3,6-dihydro-1H-pyran-2-yl]acetic acid. It is a conjugate acid of a [(2R)-3,3,4-trimethyl-6-oxo-3,6-dihydro-1H-pyran-2-yl]acetyl-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] 2-[(2R)-3,3,4-trimethyl-6-oxo-2H-pyran-2-yl]ethanethioate
SMILES: CC1=CC(=O)O[C@H](CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2OP(=O)(O)O)C1(C)C
SELFIES: [C][C][=C][C][=Branch1][C][=O][O][C@H1][Branch2][#Branch1][Branch2][C][C][=Branch1][C][=O][S][C][C][N][=C][Branch1][C][O][C][C][N][=C][Branch1][C][O][C@H1][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][S][O][P][=Branch1][C][=O][Branch1][C][O][O][C][Ring2][Branch1][#Branch2][Branch1][C][C][C]
InChI: InChI=1S/C31H48N7O19P3S/c1-16-10-20(40)55-18(31(16,4)5)11-21(41)61-9-8-33-19(39)6-7-34-28(44)25(43)30(2,3)13-53-60(50,51)57-59(48,49)52-12-17-24(56-58(45,46)47)23(42)29(54-17)38-15-37-22-26(32)35-14-36-27(22)38/h10,14-15,17-18,23-25,29,42-43H,6-9,11-13H2,1-5H3,(H,33,39)(H,34,44)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/t17-,18-,23-,24-,25+,29-/m1/s1
Topological polar surface area: 415.0
XLogP: -4.4
The molecule is a valeric acid derivative having a hydroxy substituent at the 2-position and a methyl substituent at the 4-position; an alpha-hydroxy analogue of leucine. A bacterial metabolite, it has also been isolated from amniotic fluid, was found in a patient with dihydrolipoyl dehydrogenase deficiency and is present in the urine of patients with short bowel syndrome. It has a role as a metabolite. It is a 2-hydroxy fatty acid and a branched-chain fatty acid. It derives from a valeric acid. It is a conjugate acid of a 2-hydroxy-4-methylvalerate.
IUPAC name: 2-hydroxy-4-methylpentanoic acid
SMILES: CC(C)CC(O)C(=O)O
SELFIES: [C][C][Branch1][C][C][C][C][Branch1][C][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C6H12O3/c1-4(2)3-5(7)6(8)9/h4-5,7H,3H2,1-2H3,(H,8,9)
Topological polar surface area: 57.5
XLogP: 0.9
The molecule is an arenesulfonic acid that is 3-hydroxynaphthalene-2,7-disulfonic acid carrying a {2-sulfo-4-[(4-sulfophenyl)diazenyl]phenyl}diazenyl group at position 4. The tetrasodium salt is the biological stain 'Ponceau S'. It has a role as a histological dye and a fluorochrome. It is an arenesulfonic acid, a member of azobenzenes, a bis(azo) compound and a member of naphthols. It is a conjugate acid of a Ponceau S(4-).
IUPAC name: 3-hydroxy-4-[[2-sulfo-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]naphthalene-2,7-disulfonic acid
SMILES: O=S(=O)(O)c1ccc(N=Nc2ccc(N=Nc3c(O)c(S(=O)(=O)O)cc4cc(S(=O)(=O)O)ccc34)c(S(=O)(=O)O)c2)cc1
SELFIES: [O][=S][=Branch1][C][=O][Branch1][C][O][C][=C][C][=C][Branch2][Branch1][P][N][=N][C][=C][C][=C][Branch2][Ring2][=Branch2][N][=N][C][=C][Branch1][C][O][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][=C][C][=C][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][=C][C][=C][Ring2][Ring1][Ring1][Ring1][#Branch2][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][=C][Ring2][Ring1][#C][C][=C][Ring2][Ring2][#Branch1]
InChI: InChI=1S/C22H16N4O13S4/c27-22-20(43(37,38)39)10-12-9-16(41(31,32)33)6-7-17(12)21(22)26-25-18-8-3-14(11-19(18)42(34,35)36)24-23-13-1-4-15(5-2-13)40(28,29)30/h1-11,27H,(H,28,29,30)(H,31,32,33)(H,34,35,36)(H,37,38,39)
Topological polar surface area: 321.0
XLogP: 1.9
The molecule is a 4-hydroxyproline substituted at N-1 by an methoxyacetyl group. It has a role as a metabolite. It derives from a 4-hydroxyproline.
IUPAC name: 4-hydroxy-1-(2-methoxyacetyl)pyrrolidine-2-carboxylic acid
SMILES: COCC(=O)N1CC(O)CC1C(=O)O
SELFIES: [C][O][C][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][C][Ring1][=Branch1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C8H13NO5/c1-14-4-7(11)9-3-5(10)2-6(9)8(12)13/h5-6,10H,2-4H2,1H3,(H,12,13)
Topological polar surface area: 87.1
XLogP: -1.3
The molecule is an acetate ester that is cinnamyl acetate substituted by methoxy groups at positions 3' and 4' respectively. It is an acetate ester and a dimethoxybenzene.
IUPAC name: [(E)-3-(3,4-dimethoxyphenyl)prop-2-enyl] acetate
SMILES: COc1ccc(/C=C/COC(C)=O)cc1OC
SELFIES: [C][O][C][=C][C][=C][Branch1][#Branch2][/C][=C][/C][O][C][Branch1][C][C][=O][C][=C][Ring1][=N][O][C]
InChI: InChI=1S/C13H16O4/c1-10(14)17-8-4-5-11-6-7-12(15-2)13(9-11)16-3/h4-7,9H,8H2,1-3H3/b5-4+
Topological polar surface area: 44.8
XLogP: 1.8
The molecule is a disaccharide phosphate consisting of cellobiose having a monophosphate group at the 6'-position. It derives from a cellobiose. It is a conjugate acid of a 6-phosphonato-beta-D-glucosyl-(1->4)-D-glucose(2-).
IUPAC name: [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl dihydrogen phosphate
SMILES: O=P(O)(O)OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O
SELFIES: [O][=P][Branch1][C][O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch2][Ring1][Branch1][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][Branch1][C][O][O][C@@H1][Ring1][=Branch2][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][Ring2][O]
InChI: InChI=1S/C12H23O14P/c13-1-3-10(7(16)8(17)11(19)24-3)26-12-9(18)6(15)5(14)4(25-12)2-23-27(20,21)22/h3-19H,1-2H2,(H2,20,21,22)/t3-,4-,5-,6+,7-,8-,9-,10-,11?,12+/m1/s1
Topological polar surface area: 236.0
XLogP: -6.4