introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is an amino sugar that consists of 6-deoxy-alpha-D-mannose having the hydroxy groups at positions 2 and 4 replaced by acetamido groups. It is an amino sugar and a trideoxyhexose derivative.
IUPAC name: N-[(2R,3S,4S,5S,6S)-5-acetamido-4,6-dihydroxy-2-methyloxan-3-yl]acetamide
SMILES: CC(O)=N[C@H]1[C@H](O)[C@H](N=C(C)O)[C@@H](O)O[C@@H]1C
SELFIES: [C][C][Branch1][C][O][=N][C@H1][C@H1][Branch1][C][O][C@H1][Branch1][#Branch1][N][=C][Branch1][C][C][O][C@@H1][Branch1][C][O][O][C@@H1][Ring1][N][C]
InChI: InChI=1S/C10H18N2O5/c1-4-7(11-5(2)13)9(15)8(10(16)17-4)12-6(3)14/h4,7-10,15-16H,1-3H3,(H,11,13)(H,12,14)/t4-,7-,8+,9+,10+/m1/s1
Topological polar surface area: 108.0
XLogP: -2.1
The molecule is a GDP-L-galactose having beta-configuration at the anomeric centre of the L-galactose fragment. It is a conjugate acid of a GDP-beta-L-galactose(2-).
IUPAC name: [[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate
SMILES: N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]4O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O)[C@@H](O)[C@H]3O)c2[nH]1
SELFIES: [N][=C][N][=C][Branch1][C][O][C][N][=C][N][Branch2][Branch1][Branch1][C@@H1][O][C@H1][Branch2][Ring2][=Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][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][O][O][C][=Ring2][Ring1][P][NH1][Ring2][Ring2][=Branch1]
InChI: InChI=1S/C16H25N5O16P2/c17-16-19-12-6(13(28)20-16)18-3-21(12)14-10(26)8(24)5(34-14)2-33-38(29,30)37-39(31,32)36-15-11(27)9(25)7(23)4(1-22)35-15/h3-5,7-11,14-15,22-27H,1-2H2,(H,29,30)(H,31,32)(H3,17,19,20,28)/t4-,5+,7+,8+,9+,10+,11-,14+,15+/m0/s1
Topological polar surface area: 327.0
XLogP: -6.2
The molecule is an androstanoid that is 5alpha-dihydrotestosterone carrying an additional hydroxy susbstituent at position 18. It has a role as a human urinary metabolite. It is a 17beta-hydroxy steroid, a 3-oxo-5alpha-steroid, an androstanoid and a 18-hydroxy steroid. It derives from a 17beta-hydroxy-5alpha-androstan-3-one. It derives from a hydride of a 5alpha-androstane.
IUPAC name: (5S,8R,9S,10S,13S,14S,17S)-17-hydroxy-13-(hydroxymethyl)-10-methyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
SMILES: C[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(CO)[C@@H](O)CC[C@@H]12
SELFIES: [C][C@][C][C][C][=Branch1][C][=O][C][C@@H1][Ring1][#Branch1][C][C][C@@H1][C@@H1][Ring1][O][C][C][C@][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C][C][C@@H1][Ring1][N][Ring1][Branch2]
InChI: InChI=1S/C19H30O3/c1-18-8-6-13(21)10-12(18)2-3-14-15(18)7-9-19(11-20)16(14)4-5-17(19)22/h12,14-17,20,22H,2-11H2,1H3/t12-,14+,15-,16-,17-,18-,19+/m0/s1
Topological polar surface area: 57.5
XLogP: 3.0
The molecule is a member of the class of depsidones that is 3,4-dihydro-H,11H-chromeno[6,7-b][1,4]benzodioxepine substituted by a chloro group at position 9, hydroxy groups at positions 8 and 13, methyl groups at positions 2, 2, 5 and 10, oxo groups at positions 4 and 11 and a formyl group at position 7. Isolated from Chaetomium brasiliense, it exhibits cytotoxic activity. It has a role as an antineoplastic agent and a Chaetomium metabolite. It is an aldehyde, a member of depsidones, an organic heterotetracyclic compound, a polyphenol and an organochlorine compound.
IUPAC name: 9-chloro-8,13-dihydroxy-2,2,5,10-tetramethyl-4,11-dioxo-3H-chromeno[6,7-b][1,4]benzodioxepine-7-carbaldehyde
SMILES: Cc1c2c(c(O)c3c1C(=O)CC(C)(C)O3)OC(=O)c1c(C)c(Cl)c(O)c(C=O)c1O2
SELFIES: [C][C][=C][C][=Branch2][Ring1][Branch2][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][C][Branch1][C][Cl][=C][Branch1][C][O][C][Branch1][Ring1][C][=O][=C][Ring1][O][O][Ring2][Ring1][N]
InChI: InChI=1S/C21H17ClO8/c1-7-12-17(9(6-23)14(25)13(7)22)28-16-8(2)11-10(24)5-21(3,4)30-18(11)15(26)19(16)29-20(12)27/h6,25-26H,5H2,1-4H3
Topological polar surface area: 119.0
XLogP: 3.7
The molecule is a C-glycosyl compound that is genistein substituted by a beta-D-glucopyranosyl residue at position 8 via a C-glucosidic linkage. It has a role as a plant metabolite. It is a C-glycosyl compound and a member of 7-hydroxyisoflavones. It derives from a genistein.
IUPAC name: 5,7-dihydroxy-3-(4-hydroxyphenyl)-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one
SMILES: O=c1c(-c2ccc(O)cc2)coc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc(O)c12
SELFIES: [O][=C][C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][=C][O][C][=C][Branch2][Ring1][Ring2][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][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring2][Ring1][=C][Ring2][Ring1][Ring1]
InChI: InChI=1S/C21H20O10/c22-6-13-17(27)18(28)19(29)21(31-13)15-12(25)5-11(24)14-16(26)10(7-30-20(14)15)8-1-3-9(23)4-2-8/h1-5,7,13,17-19,21-25,27-29H,6H2/t13-,17-,18+,19-,21+/m1/s1
Topological polar surface area: 177.0
XLogP: 0.2
The molecule is a hydroxy-cannabidiol that is cannabidiol in which one of the hydrogens at position 4 of the pentyl chain has been replaced by a hydroxy group. It is one of the main metabolites of cannabidiol by human liver microsomes, produced particularly by CYP3A. It has a role as a human xenobiotic metabolite. It is a hydroxy-cannabidiol, an olefinic compound, a member of resorcinols and a secondary alcohol.
IUPAC name: 5-(4-hydroxypentyl)-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzene-1,3-diol
SMILES: C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCCC(C)O)cc1O
SELFIES: [C][=C][Branch1][C][C][C@@H1][C][C][C][Branch1][C][C][=C][C@H1][Ring1][#Branch1][C][=C][Branch1][C][O][C][=C][Branch1][=Branch2][C][C][C][C][Branch1][C][C][O][C][=C][Ring1][=N][O]
InChI: InChI=1S/C21H30O3/c1-13(2)17-9-8-14(3)10-18(17)21-19(23)11-16(12-20(21)24)7-5-6-15(4)22/h10-12,15,17-18,22-24H,1,5-9H2,2-4H3/t15?,17-,18+/m0/s1
Topological polar surface area: 60.7
XLogP: 4.8
The molecule is a binaphthopyran resulting from the formal oxidative dimerisation at position 6 of two molecules of methyl (9,10-dihydroxy-7-methoxy-1-oxo-3,4-dihydro-1H-naphtho[2,3-c]pyran-3-yl)acetate. It is a binaphthopyran, a methyl ester, a polyketide, a ring assembly, an aromatic ether and a member of phenols.
IUPAC name: methyl 2-[6-[9,10-dihydroxy-7-methoxy-3-(2-methoxy-2-oxoethyl)-1-oxo-3,4-dihydrobenzo[g]isochromen-6-yl]-9,10-dihydroxy-7-methoxy-1-oxo-3,4-dihydrobenzo[g]isochromen-3-yl]acetate
SMILES: COC(=O)CC1Cc2cc3c(-c4c(OC)cc(O)c5c(O)c6c(cc45)CC(CC(=O)OC)OC6=O)c(OC)cc(O)c3c(O)c2C(=O)O1
SELFIES: [C][O][C][=Branch1][C][=O][C][C][C][C][=C][C][=C][Branch2][Ring2][O][C][=C][Branch1][Ring1][O][C][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][=C][Branch1][#Branch1][C][=C][Ring1][=C][Ring1][#Branch1][C][C][Branch1][Branch2][C][C][=Branch1][C][=O][O][C][O][C][Ring1][=N][=O][C][Branch1][Ring1][O][C][=C][C][Branch1][C][O][=C][Ring2][Ring1][P][C][Branch1][C][O][=C][Ring2][Ring2][=Branch1][C][=Branch1][C][=O][O][Ring2][Ring2][O]
InChI: InChI=1S/C34H30O14/c1-43-21-11-19(35)27-17(7-13-5-15(9-23(37)45-3)47-33(41)25(13)31(27)39)29(21)30-18-8-14-6-16(10-24(38)46-4)48-34(42)26(14)32(40)28(18)20(36)12-22(30)44-2/h7-8,11-12,15-16,35-36,39-40H,5-6,9-10H2,1-4H3
Topological polar surface area: 205.0
XLogP: 5.2
The molecule is a phenanthrene substituted by a 2-(methylamino)ethyl group at position 1 and by methoxy groups at positions 2,3,4,6 and 7, respectively. It is a plant metabolite isolated from Annona purpurea and Fagonia olivieri. It has a role as a plant metabolite. It is a member of phenanthrenes, an aromatic ether, a polyether, a secondary amino compound and a phenanthrene alkaloid.
IUPAC name: N-methyl-2-(2,3,4,6,7-pentamethoxyphenanthren-1-yl)ethanamine
SMILES: CNCCc1c(OC)c(OC)c(OC)c2c1ccc1cc(OC)c(OC)cc12
SELFIES: [C][N][C][C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][N][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][#Branch2][Ring1][=C]
InChI: InChI=1S/C22H27NO5/c1-23-10-9-15-14-8-7-13-11-17(24-2)18(25-3)12-16(13)19(14)21(27-5)22(28-6)20(15)26-4/h7-8,11-12,23H,9-10H2,1-6H3
Topological polar surface area: 58.2
XLogP: 4.1
The molecule is a rebaudioside that is rubusoside in which the hydroxy groups at positions 3 and 4 of the beta-D-glucopyranosyloxy group at the 13alpha position have both been converted to the corresponding beta-D-glucopyranoside. It has a role as a sweetening agent. It is a beta-D-glucoside, a tetracyclic diterpenoid and a rebaudioside. It derives from a rubusoside and a beta-D-Glcp-(1->2)-[beta-D-Glcp-(1->3)]-beta-D-Glcp.
IUPAC name: [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,4S,5R,9S,10R,13S)-13-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3,4-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
SMILES: C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]2CC[C@]1(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C3
SELFIES: [C][=C][C][C@@][C][C][C@H1][C@@][Branch1][C][C][Branch2][Ring2][C][C][C][C][C@@][Ring1][#Branch1][Branch1][C][C][C][=Branch1][C][=O][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][Ring1][#Branch2][C][C][C@][Ring2][Ring1][#C][Branch2][Branch1][=N][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][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][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][Ring2][Branch1][S]
InChI: InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1
Topological polar surface area: 374.0
XLogP: -2.8
The molecule is a gluconate having D-configuration. It has a role as a metabolite and a human metabolite. It is a conjugate base of a D-gluconic acid.
IUPAC name: (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
SMILES: O=C([O-])[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
SELFIES: [O][=C][Branch1][C][O-1][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O]
InChI: InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/p-1/t2-,3-,4+,5-/m1/s1
Topological polar surface area: 141.0
XLogP: -2.7
The molecule is a member of the class of bipyridines that is 2,2'-bipyridine in which the hydrogens situated para to the ring nitrogens have been replaced by methyl and carboxy groups. It is a member of bipyridines, an aromatic carboxylic acid and a monocarboxylic acid.
IUPAC name: 2-(4-methylpyridin-2-yl)pyridine-4-carboxylic acid
SMILES: Cc1ccnc(-c2cc(C(=O)O)ccn2)c1
SELFIES: [C][C][=C][C][=N][C][Branch1][S][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][C][=N][Ring1][=Branch2][=C][Ring1][#C]
InChI: InChI=1S/C12H10N2O2/c1-8-2-4-13-10(6-8)11-7-9(12(15)16)3-5-14-11/h2-7H,1H3,(H,15,16)
Topological polar surface area: 63.1
XLogP: 1.4
The molecule is an iminium salt composed of 4-{[4-(dimethylamino)phenyl][4-(ethylamino)naphthalen-1-yl]methylidene}-N,N-dimethylcyclohexa-2,5-dien-1-iminium and chloride ions in a 1:1 ratio. It has a role as a histological dye and a fluorochrome. It is an iminium salt and an organic chloride salt. It contains a victoria blue R(1+).
IUPAC name: [4-[bis[4-(dimethylamino)phenyl]methylidene]naphthalen-1-ylidene]-ethylazanium;chloride
SMILES: CCN=C1C=CC(=C(c2ccc(N(C)C)cc2)c2ccc(N(C)C)cc2)c2ccccc21.Cl
SELFIES: [C][C][N][=C][C][=C][C][=Branch2][Ring2][C][=C][Branch1][S][C][=C][C][=C][Branch1][=Branch1][N][Branch1][C][C][C][C][=C][Ring1][=Branch2][C][=C][C][=C][Branch1][=Branch1][N][Branch1][C][C][C][C][=C][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][=N].[Cl]
InChI: InChI=1S/C29H31N3.ClH/c1-6-30-28-20-19-27(25-9-7-8-10-26(25)28)29(21-11-15-23(16-12-21)31(2)3)22-13-17-24(18-14-22)32(4)5;/h7-20H,6H2,1-5H3;1H
Topological polar surface area: 20.4
The molecule is an isoquinoline alkaloid that is pyrano[2,3,4-ij]isoquinolin-8(4H)-one substituted by methyl groups at positions 2 and 5 and a 4-methoxy-4-oxobutyl group at position 4. It is isolated from the leaves of Cassia siamea and exhibits antiplasmodial activity against Plasmodium falciparum. It has a role as an antimalarial and a plant metabolite. It is an isoquinoline alkaloid, a member of isoquinolines, an organic heterotricyclic compound, an enone and a methyl ester.
IUPAC name: methyl 4-(3,7-dimethyl-11-oxo-2-oxa-6-azatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),7,9-pentaen-6-yl)butanoate
SMILES: COC(=O)CCCn1c(C)cc2cc(=O)cc3oc(C)cc1c23
SELFIES: [C][O][C][=Branch1][C][=O][C][C][C][N][C][Branch1][C][C][=C][C][=C][C][=Branch1][C][=O][C][=C][O][C][Branch1][C][C][=C][C][Ring1][#C][=C][Ring1][N][Ring1][#Branch1]
InChI: InChI=1S/C18H19NO4/c1-11-7-13-9-14(20)10-16-18(13)15(8-12(2)23-16)19(11)6-4-5-17(21)22-3/h7-10H,4-6H2,1-3H3
Topological polar surface area: 55.8
XLogP: 1.4
The molecule is a lipid A derivative, comprising lipid A glycosylated with two 3-deoxy-D-manno-octulosonic acid (KDO) residues and having the dodecanoyl group replaced by palmitoleoyl. It is a member of lipid As and a tetradecanoate ester. It is a conjugate acid of a (KDO)2-(palmitoleoyl-myristoyl)-lipid A(6-).
IUPAC name: (2R,4R,5R,6R)-2-[(2R,4R,5R,6R)-2-carboxy-6-[(1R)-1,2-dihydroxyethyl]-2-[[(2R,3S,4R,5R,6R)-5-[[(3R)-3-[(Z)-hexadec-9-enoyl]oxytetradecanoyl]amino]-6-[[(2R,3S,4R,5R,6R)-3-hydroxy-5-[[(3R)-3-hydroxytetradecanoyl]amino]-4-[(3R)-3-hydroxytetradecanoyl]oxy-6-phosphonooxyoxan-2-yl]methoxy]-3-phosphonooxy-4-[(3R)-3-tetradecanoyloxytetradecanoyl]oxyoxan-2-yl]methoxy]-5-hydroxyoxan-4-yl]oxy-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxane-2-carboxylic acid
SMILES: CCCCCC/C=C\CCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(O)=N[C@H]1[C@H](OC[C@H]2O[C@H](OP(=O)(O)O)[C@H](N=C(O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)O[C@H](CO[C@]2(C(=O)O)C[C@@H](O[C@]3(C(=O)O)C[C@@H](O)[C@@H](O)[C@@H]([C@H](O)CO)O3)[C@@H](O)[C@@H]([C@H](O)CO)O2)[C@@H](OP(=O)(O)O)[C@@H]1OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC
SELFIES: [C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C@H1][Branch1][N][C][C][C][C][C][C][C][C][C][C][C][C][C][Branch1][C][O][=N][C@H1][C@H1][Branch2][=Branch1][Branch2][O][C][C@H1][O][C@H1][Branch1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][Branch2][Ring1][=Branch1][N][=C][Branch1][C][O][C][C@H1][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C@@H1][Branch2][Ring1][=Branch1][O][C][=Branch1][C][=O][C][C@H1][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C@@H1][Ring2][Ring2][=N][O][O][C@H1][Branch2][Branch1][#C][C][O][C@][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C@@H1][Branch2][Ring1][#C][O][C@][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Branch1][#Branch1][C@H1][Branch1][C][O][C][O][O][Ring1][#C][C@@H1][Branch1][C][O][C@@H1][Branch1][#Branch1][C@H1][Branch1][C][O][C][O][O][Ring2][Ring1][=C][C@@H1][Branch1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Ring2][#Branch1][O][O][C][=Branch1][C][=O][C][C@@H1][Branch1][N][C][C][C][C][C][C][C][C][C][C][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C114H208N2O39P2/c1-7-13-19-25-31-37-39-40-42-48-54-59-65-71-95(126)145-85(69-63-57-51-45-35-29-23-17-11-5)75-94(125)116-100-108(150-98(129)76-86(70-64-58-52-46-36-30-24-18-12-6)146-96(127)72-66-60-53-47-41-38-32-26-20-14-8-2)106(154-156(137,138)139)92(82-144-113(111(133)134)78-90(102(131)105(152-113)89(123)80-118)151-114(112(135)136)77-87(121)101(130)104(153-114)88(122)79-117)148-109(100)143-81-91-103(132)107(149-97(128)74-84(120)68-62-56-50-44-34-28-22-16-10-4)99(110(147-91)155-157(140,141)142)115-93(124)73-83(119)67-61-55-49-43-33-27-21-15-9-3/h37,39,83-92,99-110,117-123,130-132H,7-36,38,40-82H2,1-6H3,(H,115,124)(H,116,125)(H,133,134)(H,135,136)(H2,137,138,139)(H2,140,141,142)/b39-37-/t83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,113-,114-/m1/s1
Topological polar surface area: 638.0
XLogP: 23.9
The molecule is an N-acyl-(2S)-hydroxyglycine resulting from the formal condensation of octanoic acid (caprylic acid) with the amino group of (2S)-hydroxyglycine. It derives from an octanoic acid. It is a conjugate acid of a N-octanoyl-(2S)-hydroxyglycinate.
IUPAC name: (2S)-2-hydroxy-2-(octanoylamino)acetic acid
SMILES: CCCCCCCC(O)=N[C@@H](O)C(=O)O
SELFIES: [C][C][C][C][C][C][C][C][Branch1][C][O][=N][C@@H1][Branch1][C][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C10H19NO4/c1-2-3-4-5-6-7-8(12)11-9(13)10(14)15/h9,13H,2-7H2,1H3,(H,11,12)(H,14,15)/t9-/m0/s1
Topological polar surface area: 86.6
XLogP: 1.6
The molecule is a nucleotide-sugar oxoanion obtained by deprotonation of the diphosphate OH groups of GDP-N-acetyl-alpha-D-perosamine. It is a conjugate base of a GDP-N-acetyl-alpha-D-perosamine.
IUPAC name: [(2R,3S,4S,5S,6R)-5-acetamido-3,4-dihydroxy-6-methyloxan-2-yl] [[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate
SMILES: CC([O-])=N[C@H]1[C@H](O)[C@H](O)[C@@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c([O-])nc(=N)[nH]c43)[C@H](O)[C@@H]2O)O[C@@H]1C
SELFIES: [C][C][Branch1][C][O-1][=N][C@H1][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch2][Branch1][Ring2][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch2][Ring1][Ring2][N][C][=N][C][C][Branch1][C][O-1][=N][C][=Branch1][C][=N][NH1][C][=Ring1][Branch2][Ring1][O][C@H1][Branch1][C][O][C@@H1][Ring1][P][O][O][C@@H1][Ring2][Ring2][Ring2][C]
InChI: InChI=1S/C18H28N6O15P2/c1-5-8(21-6(2)25)11(27)13(29)17(36-5)38-41(33,34)39-40(31,32)35-3-7-10(26)12(28)16(37-7)24-4-20-9-14(24)22-18(19)23-15(9)30/h4-5,7-8,10-13,16-17,26-29H,3H2,1-2H3,(H,21,25)(H,31,32)(H,33,34)(H3,19,22,23,30)/p-2/t5-,7-,8-,10-,11+,12-,13+,16-,17-/m1/s1
Topological polar surface area: 322.0
XLogP: -5.9
The molecule is the ketoaldonic acid phosphate formed formally from D-erythronic acid by oxidation of the 3-hydroxy group to an oxo group and phosphorylation at the 1-hydroxy group. It is a conjugate acid of a (R)-2-hydroxy-3-oxo-4-(phosphonatooxy)butanoate(3-). It is an enantiomer of a (S)-2-hydroxy-3-oxo-4-(phosphonooxy)butanoic acid.
IUPAC name: (2R)-2-hydroxy-3-oxo-4-phosphonooxybutanoic acid
SMILES: O=C(O)[C@H](O)C(=O)COP(=O)(O)O
SELFIES: [O][=C][Branch1][C][O][C@H1][Branch1][C][O][C][=Branch1][C][=O][C][O][P][=Branch1][C][=O][Branch1][C][O][O]
InChI: InChI=1S/C4H7O8P/c5-2(3(6)4(7)8)1-12-13(9,10)11/h3,6H,1H2,(H,7,8)(H2,9,10,11)/t3-/m1/s1
Topological polar surface area: 141.0
XLogP: -2.7
The molecule is a fluorohydrocarbon that is fluoroform in which the hydrogen is substituted by a phenyl group. It has a role as a solvent and an environmental contaminant. It is a fluorohydrocarbon and a member of (trifluoromethyl)benzenes. It derives from a fluoroform.
IUPAC name: trifluoromethylbenzene
SMILES: FC(F)(F)c1ccccc1
SELFIES: [F][C][Branch1][C][F][Branch1][C][F][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C7H5F3/c8-7(9,10)6-4-2-1-3-5-6/h1-5H
Topological polar surface area: 0.0
XLogP: 3.0
The molecule is a hydrate that is the dihydrate form of mupirocin calcium. It is an antibacterial drug used for the treatment of skin infections such as impetigo caused by Staphylococcus aureus and meticillin-resistant Staphylococcus aureus (MRSA). It has a role as an antibacterial drug, a protein synthesis inhibitor and an antiinfective agent. It contains a mupirocin calcium (anhydrous).
IUPAC name: calcium;9-[(E)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[(2S,3S)-3-[(2S,3S)-3-hydroxybutan-2-yl]oxiran-2-yl]methyl]oxan-2-yl]-3-methylbut-2-enoyl]oxynonanoate;dihydrate
SMILES: C/C(=C\C(=O)OCCCCCCCCC(=O)[O-])C[C@@H]1OC[C@H](C[C@@H]2O[C@H]2[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O.C/C(=C\C(=O)OCCCCCCCCC(=O)[O-])C[C@@H]1OC[C@H](C[C@@H]2O[C@H]2[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O.O.O.[Ca+2]
SELFIES: [C][/C][=Branch2][Ring1][Ring2][=C][\C][=Branch1][C][=O][O][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O-1][C][C@@H1][O][C][C@H1][Branch1][S][C][C@@H1][O][C@H1][Ring1][Ring1][C@@H1][Branch1][C][C][C@H1][Branch1][C][C][O][C@@H1][Branch1][C][O][C@H1][Ring1][S][O].[C][/C][=Branch2][Ring1][Ring2][=C][\C][=Branch1][C][=O][O][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O-1][C][C@@H1][O][C][C@H1][Branch1][S][C][C@@H1][O][C@H1][Ring1][Ring1][C@@H1][Branch1][C][C][C@H1][Branch1][C][C][O][C@@H1][Branch1][C][O][C@H1][Ring1][S][O].[O].[O].[Ca+2]
InChI: InChI=1S/2C26H44O9.Ca.2H2O/c2*1-16(13-23(30)33-11-9-7-5-4-6-8-10-22(28)29)12-20-25(32)24(31)19(15-34-20)14-21-26(35-21)17(2)18(3)27;;;/h2*13,17-21,24-27,31-32H,4-12,14-15H2,1-3H3,(H,28,29);;2*1H2/q;;+2;;/p-2/b2*16-13+;;;/t2*17-,18-,19-,20-,21-,24+,25-,26-;;;/m00.../s1
Topological polar surface area: 300.0
The molecule is a muconate that is the dianion obtained by the deprotonation of both the carboxy groups of trans,trans-muconic acid. It has a role as a human xenobiotic metabolite. It is a muconate and a dicarboxylic acid dianion. It is a conjugate base of a (2E,4E)-5-carboxypenta-2,4-dienoate.
IUPAC name: (2E,4E)-hexa-2,4-dienedioate
SMILES: O=C([O-])/C=C/C=C/C(=O)[O-]
SELFIES: [O][=C][Branch1][C][O-1][/C][=C][/C][=C][/C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C6H6O4/c7-5(8)3-1-2-4-6(9)10/h1-4H,(H,7,8)(H,9,10)/p-2/b3-1+,4-2+
Topological polar surface area: 80.3
XLogP: 1.5
The molecule is a naphthalenesulfonic acid that is naphthalene-2,7-disulfonic acid carrying additional hydroxy and (2,4-dimethylphenyl)diazenyl substituents at positions 3 and 4 respectively. The disodium salt is the biological stain 'acid red 26'. It has a role as a carcinogenic agent and a cardiotoxic agent. It is a member of azobenzenes, a naphthalenesulfonic acid and a member of naphthols. It is a conjugate acid of a 4-[(2,4-dimethylphenyl)diazenyl]-3-hydroxynaphthalene-2,7-disulfonate.
IUPAC name: 4-[(2,4-dimethylphenyl)diazenyl]-3-hydroxynaphthalene-2,7-disulfonic acid
SMILES: Cc1ccc(N=Nc2c(O)c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)ccc23)c(C)c1
SELFIES: [C][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][C][C][=C][Ring2][Ring1][N]
InChI: InChI=1S/C18H16N2O7S2/c1-10-3-6-15(11(2)7-10)19-20-17-14-5-4-13(28(22,23)24)8-12(14)9-16(18(17)21)29(25,26)27/h3-9,21H,1-2H3,(H,22,23,24)(H,25,26,27)
Topological polar surface area: 170.0
XLogP: 3.4
The molecule is a dihydrocamalexic acid. It is a conjugate acid of a (S)-dihydrocamalexate. It is an enantiomer of a (R)-dihydrocamalexic acid.
IUPAC name: (4S)-2-(1H-indol-3-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid
SMILES: O=C(O)[C@H]1CSC(c2c[nH]c3ccccc23)=N1
SELFIES: [O][=C][Branch1][C][O][C@H1][C][S][C][Branch1][=C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][=N][Ring1][=C]
InChI: InChI=1S/C12H10N2O2S/c15-12(16)10-6-17-11(14-10)8-5-13-9-4-2-1-3-7(8)9/h1-5,10,13H,6H2,(H,15,16)/t10-/m1/s1
Topological polar surface area: 90.8
XLogP: 1.9
The molecule is 1,4-Naphthoquinone carrying a hydroxy function at C-2. It is obtained from the leaves of Lawsonia inermis. It has a role as a protective agent and an antifungal agent. It is a tautomer of a naphthalene-1,2,4-trione.
IUPAC name: 4-hydroxynaphthalene-1,2-dione
SMILES: O=C1C=C(O)c2ccccc2C1=O
SELFIES: [O][=C][C][=C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O][=O]
InChI: InChI=1S/C10H6O3/c11-8-5-9(12)10(13)7-4-2-1-3-6(7)8/h1-5,11H
Topological polar surface area: 54.4
XLogP: 0.9