introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is an amino trisaccharide consisting of alpha-D-mannopyranose, beta-D-mannopyranose and 2-acetamido-2-deoxy-D-glucopyranose residues joined in sequence by (1->6) and (1->4) glycosidic bonds. It is an amino trisaccharide, a glucosamine oligosaccharide and a member of acetamides. It derives from a beta-D-Manp-(1->4)-D-GlcpNAc and an alpha-D-Manp-(1->6)-beta-D-Manp.
IUPAC name: N-[(3R,4R,5S,6R)-2,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-3-yl]acetamide
SMILES: CC(O)=N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@H1][C][Branch1][C][O][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch2][Ring2][#Branch2][O][C@@H1][O][C@H1][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@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Ring2][Ring1][Branch1][O][C@@H1][Ring2][Ring1][S][O]
InChI: InChI=1S/C20H35NO16/c1-5(24)21-9-12(27)17(7(3-23)34-18(9)32)37-20-16(31)14(29)11(26)8(36-20)4-33-19-15(30)13(28)10(25)6(2-22)35-19/h6-20,22-23,25-32H,2-4H2,1H3,(H,21,24)/t6-,7-,8-,9-,10-,11-,12-,13+,14+,15+,16+,17-,18?,19+,20+/m1/s1
Topological polar surface area: 278.0
XLogP: -6.9
The molecule is a pyrrolecarboxamide obtained by the formal condensation of 1-hydroxy-4-methyl-1H-pyrrole-2-carboxylic acid with the amino group of 3-aminopropanoic acid. It is isolated from the culture broth of Streptomyces sp.USF-6280 and exhibits DPPH radical scavenging activity. It has a role as a metabolite and a radical scavenger. It is a monocarboxylic acid, a N-hydroxypyrrole, a pyrrolecarboxamide and a beta-alanine derivative.
IUPAC name: 3-[(1-hydroxy-4-methylpyrrole-2-carbonyl)amino]propanoic acid
SMILES: Cc1cc(C(=O)NCCC(=O)O)n(O)c1
SELFIES: [C][C][C][=C][Branch1][=N][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][O][N][Branch1][C][O][C][=Ring1][=C]
InChI: InChI=1S/C9H12N2O4/c1-6-4-7(11(15)5-6)9(14)10-3-2-8(12)13/h4-5,15H,2-3H2,1H3,(H,10,14)(H,12,13)
Topological polar surface area: 91.6
XLogP: 0.8
The molecule is a conjugated linolenic acid having three fully-conjugated double bonds at positions 9, 11 and 13, in cis, trans and trans configurations, respectively.
IUPAC name: (9Z,11E,13E)-octadeca-9,11,13-trienoic acid
SMILES: CCCC/C=C/C=C/C=C\CCCCCCCC(=O)O
SELFIES: [C][C][C][C][/C][=C][/C][=C][/C][=C][\C][C][C][C][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h5-10H,2-4,11-17H2,1H3,(H,19,20)/b6-5+,8-7+,10-9-
Topological polar surface area: 37.3
XLogP: 6.4
The molecule is a branched octasaccharide comprising six D-arabinofuranose and two mannopyranose units, in an assembly consisting of two arabinose residues linked alpha(1->5), with alpha-mannosyl-(1->5)-alpha-arabinosyl-(1->2)-alpha-arabinosyl trisaccharide units linked to the 3- and 5-positions of the residue distal from the reducing-end residue.
IUPAC name: (2S,3S,4S,5S,6R)-2-[[(2R,3S,4S,5S)-5-[(2S,3S,4R,5R)-2-[[(2R,3S,4S,5S)-3-[(2R,3S,4R,5R)-3-[(2S,3S,4S,5R)-3,4-dihydroxy-5-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxolan-2-yl]oxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-5-[[(2R,3S,4S)-3,4,5-trihydroxyoxolan-2-yl]methoxy]oxolan-2-yl]methoxy]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy-3,4-dihydroxyoxolan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES: OC[C@H]1O[C@H](OC[C@H]2O[C@@H](O[C@@H]3[C@@H](OC[C@H]4O[C@H](OC[C@H]5OC(O)[C@@H](O)[C@@H]5O)[C@@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@@H]4O[C@@H]4O[C@H](CO[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](O)[C@@H]4O)O[C@H](CO)[C@H]3O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O
SELFIES: [O][C][C@H1][O][C@H1][Branch2][=Branch2][Branch1][O][C][C@H1][O][C@@H1][Branch2][Branch2][Ring2][O][C@@H1][C@@H1][Branch2][#Branch1][Ring1][O][C][C@H1][O][C@H1][Branch1][P][O][C][C@H1][O][C][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][#Branch1][O][C@@H1][Branch1][C][O][C@@H1][Ring1][S][O][C@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][Branch2][O][C@@H1][O][C@H1][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@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][Ring1][O][O][C@H1][Branch1][Ring1][C][O][C@H1][Ring2][Branch1][#Branch1][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Branch1][#C][O][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][=Branch1][#Branch2][O]
InChI: InChI=1S/C42H70O35/c43-1-9-17(47)24(54)29(59)36(68-9)63-6-14-20(50)27(57)39(72-14)76-33-22(52)11(3-45)70-41(33)66-8-16-32(31(61)38(74-16)65-5-13-19(49)26(56)35(62)67-13)75-42-34(23(53)12(4-46)71-42)77-40-28(58)21(51)15(73-40)7-64-37-30(60)25(55)18(48)10(2-44)69-37/h9-62H,1-8H2/t9-,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+,38+,39+,40+,41+,42-/m1/s1
Topological polar surface area: 543.0
XLogP: -12.2
The molecule is a biopterin in which the 1,2-dihydroxypropyl group has (1R,2S)-configuration; naturally occurring form. It is an enantiomer of a D-erythro-biopterin.
IUPAC name: 2-amino-6-[(1R,2S)-1,2-dihydroxypropyl]-3H-pteridin-4-one
SMILES: C[C@H](O)[C@H](O)c1cnc2[nH]c(=N)nc(O)c2n1
SELFIES: [C][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][=C][N][=C][NH1][C][=Branch1][C][=N][N][=C][Branch1][C][O][C][Ring1][Branch2][=N][Ring1][N]
InChI: InChI=1S/C9H11N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h2-3,6,15-16H,1H3,(H3,10,11,13,14,17)/t3-,6-/m0/s1
Topological polar surface area: 134.0
XLogP: -2.4
The molecule is an amino tetrasaccharide consisting of two alpha-D-mannopyranosyl and two 2-acetamido-2-deoxy-beta-D-glucopyranosyl residues joined in sequence by (1->6), (1->4) and (1->4) glycosidic linkages. It is an amino tetrasaccharide and a member of acetamides.
IUPAC name: N-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
SMILES: CC(O)=N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H](O)[C@@H]3O)[C@H](O)[C@H]2N=C(C)O)[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][Ring2][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch2][Ring2][#Branch2][O][C@H1][O][C@H1][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@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Ring2][Ring1][Branch1][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][S][N][=C][Branch1][C][C][O][C@@H1][Branch1][Ring1][C][O][O][C@H1][Ring2][Ring2][=C][O]
InChI: InChI=1S/C28H48N2O21/c1-7(34)29-13-17(38)23(10(4-32)46-25(13)44)50-26-14(30-8(2)35)18(39)24(11(5-33)48-26)51-28-22(43)20(41)16(37)12(49-28)6-45-27-21(42)19(40)15(36)9(3-31)47-27/h9-28,31-33,36-44H,3-6H2,1-2H3,(H,29,34)(H,30,35)/t9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19+,20+,21+,22+,23-,24-,25-,26+,27+,28-/m1/s1
Topological polar surface area: 366.0
XLogP: -9.0
The molecule is a cyclodepsipeptide isolated from Streptomyces and Kitasatospora and has been shown to exhibit antimicrobial and antineoplastic activity. It has a role as a metabolite, an antimicrobial agent and an antineoplastic agent. It is a member of benzamides, a cyclodepsipeptide, a member of formamides and a member of phenols.
IUPAC name: N-[(2S,5S,8S,13S,16R,17S)-5-butan-2-yl-2,10,10,16-tetramethyl-8,13-bis(2-methylpropyl)-3,6,9,11,14,18-hexaoxo-1,4,12,15-tetraoxa-7-azacyclooctadec-17-yl]-3-formamido-2-hydroxybenzamide
SMILES: CCC(C)[C@@H]1OC(=O)[C@H](C)OC(=O)[C@@H](N=C(O)c2cccc(N=CO)c2O)[C@@H](C)OC(=O)[C@H](CC(C)C)OC(=O)C(C)(C)C(=O)[C@H](CC(C)C)N=C1O
SELFIES: [C][C][C][Branch1][C][C][C@@H1][O][C][=Branch1][C][=O][C@H1][Branch1][C][C][O][C][=Branch1][C][=O][C@@H1][Branch2][Ring1][Ring2][N][=C][Branch1][C][O][C][=C][C][=C][C][Branch1][Ring2][N][=C][O][=C][Ring1][=Branch2][O][C@@H1][Branch1][C][C][O][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][O][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][N][=C][Ring2][Ring2][S][O]
InChI: InChI=1S/C37H53N3O13/c1-11-20(6)29-32(45)39-25(15-18(2)3)30(43)37(9,10)36(49)52-26(16-19(4)5)34(47)50-21(7)27(35(48)51-22(8)33(46)53-29)40-31(44)23-13-12-14-24(28(23)42)38-17-41/h12-14,17-22,25-27,29,42H,11,15-16H2,1-10H3,(H,38,41)(H,39,45)(H,40,44)/t20?,21-,22+,25+,26+,27+,29+/m1/s1
Topological polar surface area: 230.0
XLogP: 6.3
The molecule is a member of the class of dioxolanes that is 1,3-dioxolane substituted at position 2 by 2,4-dichlorophenyl and 1,2,4-triazol-1-ylmethyl groups. A fungicide used mainly in ornamental crops to control canker and other diseases. Azaconazole is moderately toxic to mammals but is not expected to bioaccumulate. It is moderately toxic to birds, fish and aquatic invertebrates. It has a role as an EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor and an antifungal agrochemical. It is a dichlorobenzene, a cyclic ketal, a dioxolane, a member of triazoles, a conazole fungicide and a triazole fungicide.
IUPAC name: 1-[[2-(2,4-dichlorophenyl)-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole
SMILES: Clc1ccc(C2(Cn3cncn3)OCCO2)c(Cl)c1
SELFIES: [Cl][C][=C][C][=C][Branch2][Ring1][C][C][Branch1][=Branch2][C][N][C][=N][C][=N][Ring1][Branch1][O][C][C][O][Ring1][O][C][Branch1][C][Cl][=C][Ring2][Ring1][C]
InChI: InChI=1S/C12H11Cl2N3O2/c13-9-1-2-10(11(14)5-9)12(18-3-4-19-12)6-17-8-15-7-16-17/h1-2,5,7-8H,3-4,6H2
Topological polar surface area: 49.2
XLogP: 2.3
The molecule is an alkaloid ester obtained by formal condensation of the hydroxy group of cystodytin E with the carboxy group of elaidic acid. It is isolated from the Okinawan marine tunicate Cystodytes dellechiajei and exhibits cytotoxicity against human epidermoid carcinoma KB cells. It has a role as a metabolite and an antineoplastic agent. It is an alkaloid ester, an enamide, an enone, an organic heterotetracyclic compound and a secondary carboxamide. It derives from a tiglic acid, an elaidic acid and a cystodytin E.
IUPAC name: [2-[[(E)-2-methylbut-2-enoyl]amino]-1-(12-oxo-8,14-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,13,15-octaen-10-yl)ethyl] (E)-octadec-9-enoate
SMILES: C/C=C(\C)C(O)=NCC(OC(=O)CCCCCCC/C=C/CCCCCCCC)C1=CC(=O)c2nccc3c2c1nc1ccccc13
SELFIES: [C][/C][=C][Branch1][C][\C][C][Branch1][C][O][=N][C][C][Branch2][Ring1][#Branch1][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][/C][=C][/C][C][C][C][C][C][C][C][C][=C][C][=Branch1][C][=O][C][=N][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2]
InChI: InChI=1S/C40H51N3O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-36(45)47-35(28-42-40(46)29(3)5-2)32-27-34(44)39-37-31(25-26-41-39)30-22-20-21-23-33(30)43-38(32)37/h5,12-13,20-23,25-27,35H,4,6-11,14-19,24,28H2,1-3H3,(H,42,46)/b13-12+,29-5+
Topological polar surface area: 98.2
XLogP: 10.0
The molecule is a sesquiterpenoid that consists of (3S,4R,4aR,6S,6aS,12R,12aS,12bS)-4-(acetoxymethyl)-12-hydroxy-4,6a,12b-trimethyl-11-oxo-9-(pyridin-3-yl)-1,3,4,4a,5,6,6a,12,12a,12b-decahydro-2H,11H-benzo[f]pyrano[4,3-b]chromene-3,6-diol in which the hydrogens of the 3- and 6-hydroxy functions are substituted by acetyl groups. It has a role as a metabolite and an acyl-CoA:cholesterol acyltransferase 2 inhibitor. It is a sesquiterpenoid and an organic heterotetracyclic compound.
IUPAC name: [(1S,2S,5S,6R,7R,9S,10S,18R)-5,9-diacetyloxy-18-hydroxy-2,6,10-trimethyl-16-oxo-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-6-yl]methyl acetate
SMILES: CC(=O)OC[C@@]1(C)[C@@H]2C[C@H](OC(C)=O)[C@@]3(C)Oc4cc(-c5cccnc5)oc(=O)c4[C@H](O)[C@@H]3[C@@]2(C)CC[C@@H]1OC(C)=O
SELFIES: [C][C][=Branch1][C][=O][O][C][C@@][Branch1][C][C][C@@H1][C][C@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@@][Branch1][C][C][O][C][C][=C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][O][C][=Branch1][C][=O][C][=Ring1][=N][C@H1][Branch1][C][O][C@@H1][Ring2][Ring1][Ring1][C@@][Ring2][Ring1][O][Branch1][C][C][C][C][C@@H1][Ring2][Ring1][P][O][C][Branch1][C][C][=O]
InChI: InChI=1S/C31H37NO10/c1-16(33)38-15-30(5)22-13-24(40-18(3)35)31(6)27(29(22,4)10-9-23(30)39-17(2)34)26(36)25-21(42-31)12-20(41-28(25)37)19-8-7-11-32-14-19/h7-8,11-12,14,22-24,26-27,36H,9-10,13,15H2,1-6H3/t22-,23+,24+,26+,27-,29+,30+,31-/m1/s1
Topological polar surface area: 148.0
XLogP: 2.5
The molecule is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of 4-(beta-D-ribofuranosyl)aminobenzene 5'-phosphate. It is a conjugate base of a 4-(beta-D-ribofuranosyl)aminobenzene 5'-phosphate.
IUPAC name: [(2R,3S,4R,5S)-5-(4-aminophenyl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate
SMILES: Nc1ccc([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)cc1
SELFIES: [N][C][=C][C][=C][Branch2][Ring1][Branch2][C@@H1][O][C@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][C@@H1][Branch1][C][O][C@H1][Ring1][N][O][C][=C][Ring2][Ring1][Ring1]
InChI: InChI=1S/C11H16NO7P/c12-7-3-1-6(2-4-7)11-10(14)9(13)8(19-11)5-18-20(15,16)17/h1-4,8-11,13-14H,5,12H2,(H2,15,16,17)/p-2/t8-,9-,10-,11+/m1/s1
Topological polar surface area: 148.0
XLogP: -2.4
The molecule is a cardenolide glycoside that is the 2'-acetyl derivative of neriifolin. It has a role as an antineoplastic agent and a metabolite. It is a cardenolide glycoside, a monosaccharide derivative and an acetate ester. It derives from a neriifolin.
IUPAC name: [(2R,3S,4R,5S,6S)-5-hydroxy-2-[[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-6-methyloxan-3-yl] acetate
SMILES: CO[C@@H]1[C@@H](O)[C@H](C)O[C@@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H](C5=CC(=O)OC5)CC[C@]43O)C2)[C@H]1OC(C)=O
SELFIES: [C][O][C@@H1][C@@H1][Branch1][C][O][C@H1][Branch1][C][C][O][C@@H1][Branch2][Branch1][C][O][C@H1][C][C][C@@][Branch1][C][C][C@H1][Branch2][Ring2][C][C][C][C@@H1][C@@H1][Ring1][#Branch1][C][C][C@][Branch1][C][C][C@@H1][Branch1][O][C][=C][C][=Branch1][C][=O][O][C][Ring1][=Branch1][C][C][C@][Ring1][S][Ring1][N][O][C][Ring2][Ring1][#Branch2][C@H1][Ring2][Ring2][Ring1][O][C][Branch1][C][C][=O]
InChI: InChI=1S/C32H48O9/c1-17-26(35)27(37-5)28(40-18(2)33)29(39-17)41-21-8-11-30(3)20(15-21)6-7-24-23(30)9-12-31(4)22(10-13-32(24,31)36)19-14-25(34)38-16-19/h14,17,20-24,26-29,35-36H,6-13,15-16H2,1-5H3/t17-,20+,21-,22+,23-,24+,26-,27+,28-,29-,30-,31+,32-/m0/s1
Topological polar surface area: 121.0
XLogP: 2.7
The molecule is a very long-chain omega-6 fatty acid that is tetracosanoic acid having five double bonds located at positions 6, 9, 12, 15 and 18 (the 6Z,9Z,12Z,15Z,18Z-isomer). It is an omega-6 fatty acid and a tetracosapentaenoic acid. It is a conjugate acid of a (6Z,9Z,12Z,15Z,18Z)-tetracosapentaenoate.
IUPAC name: (6Z,9Z,12Z,15Z,18Z)-tetracosa-6,9,12,15,18-pentaenoic acid
SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=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][=Branch1][C][=O][O]
InChI: InChI=1S/C24H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(25)26/h6-7,9-10,12-13,15-16,18-19H,2-5,8,11,14,17,20-23H2,1H3,(H,25,26)/b7-6-,10-9-,13-12-,16-15-,19-18-
Topological polar surface area: 37.3
XLogP: 7.8
The molecule is a hydrate that is the monohydrate form of L-cysteine hydrochloride. It has a role as an EC 4.3.1.3 (histidine ammonia-lyase) inhibitor, a flour treatment agent and a human metabolite. It contains a L-cysteine hydrochloride.
IUPAC name: (2R)-2-amino-3-sulfanylpropanoic acid;hydrate;hydrochloride
SMILES: Cl.N[C@@H](CS)C(=O)O.O
SELFIES: [Cl].[N][C@@H1][Branch1][Ring1][C][S][C][=Branch1][C][=O][O].[O]
InChI: InChI=1S/C3H7NO2S.ClH.H2O/c4-2(1-7)3(5)6;;/h2,7H,1,4H2,(H,5,6);1H;1H2/t2-;;/m0../s1
Topological polar surface area: 65.3
The molecule is an organic heteropentacyclic compound that is 2H,6H,10H-dipyrano[3,2-b:2',3'-i]xanthene substituted by hydroxy groups at positions 5 and 12, geminal methyl groups at positions 2 and 10 and an oxo group at position 6. Isolated from Calophyllum blancoi it exhibits antiviral activity. It has a role as a metabolite and an antiviral agent. It is an organic heteropentacyclic compound, a polyphenol, a cyclic ether and a cyclic ketone.
IUPAC name: 4,15-dihydroxy-7,7,19,19-tetramethyl-2,6,20-trioxapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3(12),4,8,10,14,16(21),17-octaen-13-one
SMILES: CC1(C)C=Cc2c(cc3oc4c(O)c5c(cc4c(=O)c3c2O)C=CC(C)(C)O5)O1
SELFIES: [C][C][Branch1][C][C][C][=C][C][=C][Branch2][Ring2][Branch2][C][=C][O][C][=C][Branch1][C][O][C][=C][Branch1][S][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][Ring1][N][=C][Ring1][S][O][C][=C][C][Branch1][C][C][Branch1][C][C][O][Ring1][#C][O][Ring2][Ring1][N]
InChI: InChI=1S/C23H20O6/c1-22(2)8-6-12-14(28-22)10-15-16(17(12)24)18(25)13-9-11-5-7-23(3,4)29-20(11)19(26)21(13)27-15/h5-10,24,26H,1-4H3
Topological polar surface area: 85.2
XLogP: 4.7
The molecule is a myo-inositol monophosphate derivative consisting of 1-O-(6-thiohexylphosphono)-D-myo-inositol having an alpha-D-mannosyl-(1->4)-alpha-D-glucosaminyl residue at the 6-position. It is a glycoside, a disaccharide derivative and a myo-inositol monophosphate derivative. It derives from a myo-inositol.
IUPAC name: [(1R,2R,3S,4R,5R,6R)-2-[(2R,3R,4R,5S,6R)-3-amino-4-hydroxy-6-(hydroxymethyl)-5-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4,5,6-tetrahydroxycyclohexyl] 6-sulfanylhexyl hydrogen phosphate
SMILES: N[C@H]1[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]2OP(=O)(O)OCCCCCCS)O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H]1O
SELFIES: [N][C@H1][C@@H1][Branch2][Ring2][=Branch1][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][P][=Branch1][C][=O][Branch1][C][O][O][C][C][C][C][C][C][S][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][Ring2][Ring2][O][O]
InChI: InChI=1S/C24H46NO18PS/c25-11-13(29)20(41-24-19(35)14(30)12(28)9(7-26)39-24)10(8-27)40-23(11)42-21-17(33)15(31)16(32)18(34)22(21)43-44(36,37)38-5-3-1-2-4-6-45/h9-24,26-35,45H,1-8,25H2,(H,36,37)/t9-,10-,11-,12-,13-,14+,15-,16-,17+,18-,19+,20-,21-,22-,23-,24-/m1/s1
Topological polar surface area: 322.0
XLogP: -8.8
The molecule is the 16beta-analogue of flumethasone. It is used as the 17,21-diacetate as a topical anti-inflammatory and antipruritic in the treatment of various skin disorders. It has a role as an anti-inflammatory drug. It is an 11beta-hydroxy steroid, a 20-oxo steroid, a 17alpha-hydroxy steroid, a fluorinated steroid, a glucocorticoid, a 21-hydroxy steroid, a 3-oxo-Delta(1),Delta(4)-steroid, a primary alpha-hydroxy ketone and a tertiary alpha-hydroxy ketone. It derives from a hydride of a pregnane.
IUPAC name: (6S,8S,9R,10S,11S,13S,14S,16S,17R)-6,9-difluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
SMILES: C[C@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO
SELFIES: [C][C@H1][C][C@H1][C@@H1][C][C@H1][Branch1][C][F][C][=C][C][=Branch1][C][=O][C][=C][C@][Ring1][#Branch1][Branch1][C][C][C@@][Ring1][=N][Branch1][C][F][C@@H1][Branch1][C][O][C][C@][Ring2][Ring1][Ring1][Branch1][C][C][C@@][Ring2][Ring1][#Branch1][Branch1][C][O][C][=Branch1][C][=O][C][O]
InChI: InChI=1S/C22H28F2O5/c1-11-6-13-14-8-16(23)15-7-12(26)4-5-19(15,2)21(14,24)17(27)9-20(13,3)22(11,29)18(28)10-25/h4-5,7,11,13-14,16-17,25,27,29H,6,8-10H2,1-3H3/t11-,13-,14-,16-,17-,19-,20-,21-,22-/m0/s1
Topological polar surface area: 94.8
XLogP: 1.9
The molecule is a keto-D-gluconate that is the conjugate base of 3-dehydro-D-gluconic acid, obtained by deprotonation of the carboxy group. It is a keto-D-gluconate and a 3-oxo monocarboxylic acid anion. It is a conjugate base of a 3-dehydro-D-gluconic acid.
IUPAC name: (2R,4R,5R)-2,4,5,6-tetrahydroxy-3-oxohexanoate
SMILES: O=C([O-])[C@H](O)C(=O)[C@H](O)[C@H](O)CO
SELFIES: [O][=C][Branch1][C][O-1][C@H1][Branch1][C][O][C][=Branch1][C][=O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O]
InChI: InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-3,5,7-9,11H,1H2,(H,12,13)/p-1/t2-,3-,5-/m1/s1
Topological polar surface area: 138.0
XLogP: -2.2
The molecule is a diterpenoid obtained by hydroxylation of one of the terminal methyl groups of geranylgeraniol. It is a diterpenoid, a glycol and a polyprenol. It derives from an (E,E,E)-geranylgeraniol.
IUPAC name: (2E,6E,10E,14E)-2,6,10,14-tetramethylhexadeca-2,6,10,14-tetraene-1,16-diol
SMILES: C/C(=C\CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CO)CO
SELFIES: [C][/C][=Branch2][Ring1][=Branch2][=C][\C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][/C][O][C][O]
InChI: InChI=1S/C20H34O2/c1-17(10-6-12-19(3)14-15-21)8-5-9-18(2)11-7-13-20(4)16-22/h9-10,13-14,21-22H,5-8,11-12,15-16H2,1-4H3/b17-10+,18-9+,19-14+,20-13+
Topological polar surface area: 40.5
XLogP: 5.4
The molecule is a synthetic tripeptide consisting of N-(tert-butylcarbamoyl)-3-methyl-L-valyl, a cyclopropyl-fused prolyl and 3-amino-4-cyclobutyl-2-oxobutanamide residues joined in sequence. Used for treatment of chronic hepatitis C virus genotype 1 infection. It has a role as a hepatitis C protease inhibitor, a peptidomimetic and an antiviral drug. It is a tripeptide and a member of ureas.
IUPAC name: (1R,2S,5S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILES: CC(C)(C)NC(O)=N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(O)=NC(CC1CCC1)C(=O)C(N)=O)C2(C)C)C(C)(C)C
SELFIES: [C][C][Branch1][C][C][Branch1][C][C][N][C][Branch1][C][O][=N][C@H1][Branch2][Ring2][#C][C][=Branch1][C][=O][N][C][C@H1][C@@H1][Branch2][Ring1][N][C@H1][Ring1][Branch1][C][Branch1][C][O][=N][C][Branch1][Branch2][C][C][C][C][C][Ring1][Ring2][C][=Branch1][C][=O][C][Branch1][C][N][=O][C][Ring2][Ring1][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C]
InChI: InChI=1S/C27H45N5O5/c1-25(2,3)20(30-24(37)31-26(4,5)6)23(36)32-13-15-17(27(15,7)8)18(32)22(35)29-16(19(33)21(28)34)12-14-10-9-11-14/h14-18,20H,9-13H2,1-8H3,(H2,28,34)(H,29,35)(H2,30,31,37)/t15-,16?,17-,18-,20+/m0/s1
Topological polar surface area: 151.0
XLogP: 3.1
The molecule is a phenylalkylamine that is benzene in which one of the hydrogens is substituted by a 4-aminobutyl group. It is a phenylalkylamine, a primary amino compound and a member of benzenes.
IUPAC name: 4-phenylbutan-1-amine
SMILES: NCCCCc1ccccc1
SELFIES: [N][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C10H15N/c11-9-5-4-8-10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9,11H2
Topological polar surface area: 26.0
XLogP: 2.4
The molecule is a 2-[4-methyl-5-oxo-4-(propan-2-yl)-4,5-dihydro-1H-imidazol-2-yl]quinoline-3-carboxylic acid that has R-configuration. It is the more active enantiomer of imazaquin. It has a role as a herbicide. It is a conjugate acid of a (R)-imazaquin(1-). It is an enantiomer of a (S)-imazaquin.
IUPAC name: 2-[(4R)-4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl]quinoline-3-carboxylic acid
SMILES: CC(C)[C@@]1(C)NC(c2nc3ccccc3cc2C(=O)O)=NC1=O
SELFIES: [C][C][Branch1][C][C][C@@][Branch1][C][C][N][C][Branch2][Ring1][Ring2][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][#Branch2][C][=Branch1][C][=O][O][=N][C][Ring2][Ring1][Ring1][=O]
InChI: InChI=1S/C17H17N3O3/c1-9(2)17(3)16(23)19-14(20-17)13-11(15(21)22)8-10-6-4-5-7-12(10)18-13/h4-9H,1-3H3,(H,21,22)(H,19,20,23)/t17-/m1/s1
Topological polar surface area: 91.6
XLogP: 2.5