introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a 1-alkyl-2-acyl-sn-glycero-3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-palmityl-2-arachidonoyl-sn-glycero-3-phosphate; major species at pH 7.3. It is a conjugate base of a 1-palmityl-2-arachidonoyl-sn-glycero-3-phosphate.
IUPAC name: [(2R)-3-hexadecoxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropyl] phosphate
SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](COCCCCCCCCCCCCCCCC)COP(=O)([O-])[O-]
SELFIES: [C][C][C][C][C][/C][=C][\C][/C][=C][\C][/C][=C][\C][/C][=C][\C][C][C][C][=Branch1][C][=O][O][C@H1][Branch2][Ring1][Ring1][C][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1]
InChI: InChI=1S/C39H71O7P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-39(40)46-38(37-45-47(41,42)43)36-44-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h11,13,17,19,21-22,26,28,38H,3-10,12,14-16,18,20,23-25,27,29-37H2,1-2H3,(H2,41,42,43)/p-2/b13-11-,19-17-,22-21-,28-26-/t38-/m1/s1
Topological polar surface area: 108.0
XLogP: 12.3
The molecule is an N-carbamoyl-L-alpha-amino acid derived from L-methionine. It is a N-carbamoyl-L-alpha-amino acid and a L-methionine derivative. It is a conjugate acid of a N-carbamoyl-L-methioninate. It is an enantiomer of a N-carbamoyl-D-methionine.
IUPAC name: (2S)-2-(carbamoylamino)-4-methylsulfanylbutanoic acid
SMILES: CSCC[C@H](NC(=N)O)C(=O)O
SELFIES: [C][S][C][C][C@H1][Branch1][#Branch1][N][C][=Branch1][C][=N][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C6H12N2O3S/c1-12-3-2-4(5(9)10)8-6(7)11/h4H,2-3H2,1H3,(H,9,10)(H3,7,8,11)/t4-/m0/s1
Topological polar surface area: 118.0
XLogP: -0.5
The molecule is a pteroate and a member of pteroates. It is a conjugate base of a 4-{[(2-amino-4-hydroxypteridin-6-yl)methyl]amino}benzoic acid. It is a tautomer of a 4-{[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl]amino}benzoate.
IUPAC name: 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoate
SMILES: N=c1nc([O-])c2nc(CNc3ccc(C(=O)O)cc3)cnc2[nH]1
SELFIES: [N][=C][N][=C][Branch1][C][O-1][C][=N][C][Branch2][Ring1][C][C][N][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][=Branch2][=C][N][=C][Ring1][P][NH1][Ring2][Ring1][=Branch1]
InChI: InChI=1S/C14H12N6O3/c15-14-19-11-10(12(21)20-14)18-9(6-17-11)5-16-8-3-1-7(2-4-8)13(22)23/h1-4,6,16H,5H2,(H,22,23)(H3,15,17,19,20,21)/p-1
Topological polar surface area: 145.0
XLogP: 0.3
The molecule is an inorganic sodium salt having bromate as the counterion. It has a role as an oxidising agent and a nephrotoxin. It is a bromate salt and an inorganic sodium salt.
IUPAC name: sodium;bromate
SMILES: [Na+].[O-][Br+2]([O-])[O-]
SELFIES: [Na+1].[O-1][Br+2][Branch1][C][O-1][O-1]
InChI: InChI=1S/BrHO3.Na/c2-1(3)4;/h(H,2,3,4);/q;+1/p-1
Topological polar surface area: 57.2
The molecule is a glycosyl glycoside formed by glucose and fructose units joined by an acetal oxygen bridge from hemiacetal of glucose to the hemiketal of the fructose. It has a role as an osmolyte, a sweetening agent, a human metabolite, an algal metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite.
IUPAC name: (2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES: OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O
SELFIES: [O][C][C@H1][O][C@@][Branch1][Ring1][C][O][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][Ring2][O]
InChI: InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1
Topological polar surface area: 190.0
XLogP: -3.7
The molecule is a hydrochloride salt resulting from the reaction of acridine half-mustard with 2 mol eq. of hydrogen chloride. It has a role as a mutagen. It contains an acridine half-mustard(2+).
IUPAC name: N-(2-chloroethyl)-N'-(6-chloro-2-methoxyacridin-9-yl)propane-1,3-diamine;dihydrochloride
SMILES: COc1ccc2[nH]c3cc(Cl)ccc3c(=NCCCNCCCl)c2c1.Cl.Cl
SELFIES: [C][O][C][=C][C][=C][NH1][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][=Branch1][=Branch2][=N][C][C][C][N][C][C][Cl][C][Ring2][Ring1][Ring1][=C][Ring2][Ring1][#Branch1].[Cl].[Cl]
InChI: InChI=1S/C19H21Cl2N3O.2ClH/c1-25-14-4-6-17-16(12-14)19(23-9-2-8-22-10-7-20)15-5-3-13(21)11-18(15)24-17;;/h3-6,11-12,22H,2,7-10H2,1H3,(H,23,24);2*1H
Topological polar surface area: 46.2
The molecule is a homoisoflavonoid that is 4H-1-benzopyran-4-one substituted by hydroxy groups at positions 5 and 7, methyl groups at positions 6 and 8 and a (2H-1,3-benzodioxol-5-yl)methyl group at position 3 respectively. It has a role as a plant metabolite. It is a homoisoflavonoid and a member of resorcinols.
IUPAC name: 3-(1,3-benzodioxol-5-ylmethyl)-5,7-dihydroxy-6,8-dimethylchromen-4-one
SMILES: Cc1c(O)c(C)c2occ(Cc3ccc4c(c3)OCO4)c(=O)c2c1O
SELFIES: [C][C][=C][Branch1][C][O][C][Branch1][C][C][=C][O][C][=C][Branch1][P][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][=Branch1][C][=O][C][Ring1][P][=C][Ring2][Ring1][#Branch1][O]
InChI: InChI=1S/C19H16O6/c1-9-16(20)10(2)19-15(17(9)21)18(22)12(7-23-19)5-11-3-4-13-14(6-11)25-8-24-13/h3-4,6-7,20-21H,5,8H2,1-2H3
Topological polar surface area: 85.2
XLogP: 3.9
The molecule is a hydroxy fatty acid ascaroside anion resulting from the deprotonation of the carboxy group of oscr#3. The conjugate base of oscr#3 and the major species at pH 7.3. It is a conjugate base of an oscr#3.
IUPAC name: (E)-9-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxynon-2-enoate
SMILES: C[C@@H]1O[C@@H](OCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O
SELFIES: [C][C@@H1][O][C@@H1][Branch1][#C][O][C][C][C][C][C][C][/C][=C][/C][=Branch1][C][=O][O-1][C@H1][Branch1][C][O][C][C@H1][Ring2][Ring1][Ring1][O]
InChI: InChI=1S/C15H26O6/c1-11-12(16)10-13(17)15(21-11)20-9-7-5-3-2-4-6-8-14(18)19/h6,8,11-13,15-17H,2-5,7,9-10H2,1H3,(H,18,19)/p-1/b8-6+/t11-,12+,13+,15+/m0/s1
Topological polar surface area: 99.0
XLogP: 2.2
The molecule is a beta-D-glucoside that is the 5-aminopentyl glycoside of a tetrasaccharide consisting of beta-D-glucosyl, beta-D-galactosyl, beta-D-glucuronosyl and beta-D-glucosyl residues linked sequentially (1->4). It is a beta-D-glucoside and a tetrasaccharide derivative.
IUPAC name: (2S,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-6-(5-aminopentoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid
SMILES: NCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O[C@H]3O[C@H](CO)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O
SELFIES: [N][C][C][C][C][C][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch2][=Branch1][C][O][C@@H1][O][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][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][Branch1][C][O][C@H1][Ring2][Ring1][P][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring2][N][O]
InChI: InChI=1S/C29H51NO22/c30-4-2-1-3-5-45-26-18(40)14(36)21(10(7-32)47-26)50-29-20(42)16(38)23(24(52-29)25(43)44)51-28-19(41)15(37)22(11(8-33)48-28)49-27-17(39)13(35)12(34)9(6-31)46-27/h9-24,26-29,31-42H,1-8,30H2,(H,43,44)/t9-,10-,11-,12-,13+,14-,15-,16-,17-,18-,19-,20-,21-,22+,23+,24+,26-,27-,28-,29-/m1/s1
Topological polar surface area: 380.0
XLogP: -10.4
The molecule is a deoxypentose that is aldehydo-D-ribose in which the hydroxy group at position 5 is substituted by a hydrogen. It derives from a D-ribose.
IUPAC name: (2R,3R,4R)-2,3,4-trihydroxypentanal
SMILES: C[C@@H](O)[C@@H](O)[C@@H](O)C=O
SELFIES: [C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][=O]
InChI: InChI=1S/C5H10O4/c1-3(7)5(9)4(8)2-6/h2-5,7-9H,1H3/t3-,4+,5-/m1/s1
Topological polar surface area: 77.8
XLogP: -1.3
The molecule is the peracid of (Z)-2-methylureidoacrylic acid where the acidic -OH group has been replaced by an -OOH group. It is a peroxy acid and a member of ureas. It derives from a methacrylic acid.
IUPAC name: (Z)-3-(carbamoylamino)-2-methylprop-2-eneperoxoic acid
SMILES: C/C(=C/NC(=N)O)C(=O)OO
SELFIES: [C][/C][=Branch1][Branch2][=C][/N][C][=Branch1][C][=N][O][C][=Branch1][C][=O][O][O]
InChI: InChI=1S/C5H8N2O4/c1-3(4(8)11-10)2-7-5(6)9/h2,10H,1H3,(H3,6,7,9)/b3-2-
Topological polar surface area: 102.0
XLogP: -0.6
The molecule is an epoxycarotenol derivative of lutein. It has a role as a plant metabolite. It derives from a lutein.
IUPAC name: (1R,3S,6S)-6-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1R,4R)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol
SMILES: CC1=C[C@H](O)CC(C)(C)[C@H]1/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C
SELFIES: [C][C][=C][C@H1][Branch1][C][O][C][C][Branch1][C][C][Branch1][C][C][C@H1][Ring1][=Branch2][/C][=C][/C][Branch1][C][C][=C][/C][=C][/C][Branch1][C][C][=C][/C][=C][/C][=C][Branch1][C][C][/C][=C][/C][=C][Branch1][C][C][/C][=C][/C@@][O][C@][Ring1][Ring1][Branch1][C][C][C][C@@H1][Branch1][C][O][C][C][Ring1][=Branch2][Branch1][C][C][C]
InChI: InChI=1S/C40H56O3/c1-29(17-13-19-31(3)21-22-36-33(5)25-34(41)26-37(36,6)7)15-11-12-16-30(2)18-14-20-32(4)23-24-40-38(8,9)27-35(42)28-39(40,10)43-40/h11-25,34-36,41-42H,26-28H2,1-10H3/b12-11+,17-13+,18-14+,22-21+,24-23+,29-15+,30-16+,31-19+,32-20+/t34-,35-,36-,39+,40-/m0/s1
Topological polar surface area: 53.0
XLogP: 10.4
The molecule is a C19-gibberellin, initially identified in Gibberella fujikuroi. It differs from gibberellin A1 in the absence of the beta-OH at C-9 and the alpha-OH at C-7, the substitution of the methylene group at C-8 by a beta-Me and the presence of an alpha-OH also at C-8 (all gibbane skeletal numberings). It has a role as a plant metabolite. It is a C19-gibberellin, a gibberellin monocarboxylic acid and a lactone.
IUPAC name: (1R,2R,5R,6R,8R,9S,10R,11R)-6-hydroxy-6,11-dimethyl-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylic acid
SMILES: C[C@]12CCC[C@@]3(OC1=O)[C@@H]1CC[C@@H]4C[C@]1(C[C@@]4(C)O)[C@@H](C(=O)O)[C@@H]32
SELFIES: [C][C@][C][C][C][C@@][Branch1][=Branch1][O][C][Ring1][#Branch1][=O][C@@H1][C][C][C@@H1][C][C@][Ring1][=Branch1][Branch1][=Branch2][C][C@@][Ring1][Branch1][Branch1][C][C][O][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@@H1][Ring2][Ring1][Ring1][Ring2][Ring1][#Branch1]
InChI: InChI=1S/C19H26O5/c1-16-6-3-7-19(24-15(16)22)11-5-4-10-8-18(11,9-17(10,2)23)12(13(16)19)14(20)21/h10-13,23H,3-9H2,1-2H3,(H,20,21)/t10-,11-,12-,13-,16-,17-,18-,19-/m1/s1
Topological polar surface area: 83.8
XLogP: 1.7
The molecule is a member of the class of hydroxypiperidines that is piperidine carrying a hydroxymethyl substituent at position 2 as well as two hydroxy substituents at positions 3 and 4 (the 2R,3R,4S-diastereomer). It has a role as an EC 3.2.1.10 (oligo-1,6-glucosidase) inhibitor, a plant metabolite and an EC 3.2.1.23 (beta-galactosidase) inhibitor. It is a hydroxypiperidine, a triol, a primary alcohol, a secondary alcohol, a secondary amino compound and an amino monosaccharide.
IUPAC name: (2R,3R,4S)-2-(hydroxymethyl)piperidine-3,4-diol
SMILES: OC[C@H]1NCC[C@H](O)[C@@H]1O
SELFIES: [O][C][C@H1][N][C][C][C@H1][Branch1][C][O][C@@H1][Ring1][#Branch1][O]
InChI: InChI=1S/C6H13NO3/c8-3-4-6(10)5(9)1-2-7-4/h4-10H,1-3H2/t4-,5+,6-/m1/s1
Topological polar surface area: 72.7
XLogP: -1.4
The molecule is an (omega-1)-hydroxy fatty acid that is (2E)-oct-2-enoic acid in which the hydrogen at the 7-pro-R position is replaced by a hydroxy group. It is a medium-chain fatty acid, an (omega-1)-hydroxy fatty acid, an alpha,beta-unsaturated monocarboxylic acid and a hydroxy monounsaturated fatty acid.
IUPAC name: (E,7R)-7-hydroxyoct-2-enoic acid
SMILES: C[C@@H](O)CCC/C=C/C(=O)O
SELFIES: [C][C@@H1][Branch1][C][O][C][C][C][/C][=C][/C][=Branch1][C][=O][O]
InChI: InChI=1S/C8H14O3/c1-7(9)5-3-2-4-6-8(10)11/h4,6-7,9H,2-3,5H2,1H3,(H,10,11)/b6-4+/t7-/m1/s1
Topological polar surface area: 57.5
XLogP: 1.0
The molecule is a meroterpenoid found in Penicillium rubrum and Penicillium species. It has been found to exhibit inhibitory activity against the production of interleukin 1-beta from induced inflammasomes. It has a role as a metabolite, a cysteine protease inhibitor and a Penicillium metabolite. It is an organic heterotetracyclic compound, a terpene lactone, a carboxylic ester, a cyclic terpene ketone, a meroterpenoid, a tertiary alcohol and a tertiary alpha-hydroxy ketone.
IUPAC name: methyl (1R,2S,5R,11S,12S,14R,16S)-16-hydroxy-2,6,6,11,14,16-hexamethyl-18-methylidene-8,15,17-trioxo-7-oxatetracyclo[12.3.1.02,12.05,11]octadecane-1-carboxylate
SMILES: C=C1[C@@]2(C)C[C@H]3[C@]4(C)CCC(=O)OC(C)(C)[C@@H]4CC[C@]3(C)[C@]1(C(=O)OC)C(=O)[C@@](C)(O)C2=O
SELFIES: [C][=C][C@@][Branch1][C][C][C][C@H1][C@][Branch1][C][C][C][C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C@@H1][Ring1][O][C][C][C@][Ring1][#C][Branch1][C][C][C@][Ring2][Ring1][Branch1][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][C@@][Branch1][C][C][Branch1][C][O][C][Ring2][Ring1][=C][=O]
InChI: InChI=1S/C26H36O7/c1-14-23(5)13-16-22(4)11-10-17(27)33-21(2,3)15(22)9-12-24(16,6)26(14,20(30)32-8)19(29)25(7,31)18(23)28/h15-16,31H,1,9-13H2,2-8H3/t15-,16-,22+,23+,24-,25-,26-/m0/s1
Topological polar surface area: 107.0
XLogP: 3.2
The molecule is a 2-acyl-sn-glycero-3-phosphoethanolamine in which the acyl group is specified as (5Z,13E,15S)-11alpha,15-dihydroxy-9-oxoprosta-5,13-dien-1-oyl It has a role as a mouse metabolite and a human xenobiotic metabolite. It is a 2-acyl-sn-glycero-3-phosphoethanolamine and a prostanoid. It derives from a prostaglandin E2. It is a tautomer of a 2-[(5Z,13E,15S)-11alpha,15-dihydroxy-9-oxoprosta-5,13-dien-1-oyl]-sn-glycero-3-phosphoethanolamine zwitterion.
IUPAC name: [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hydroxypropan-2-yl] (Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoate
SMILES: CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)O[C@H](CO)COP(=O)(O)OCCN
SELFIES: [C][C][C][C][C][C@H1][Branch1][C][O][/C][=C][/C@H1][C@H1][Branch1][C][O][C][C][=Branch1][C][=O][C@@H1][Ring1][#Branch1][C][/C][=C][\C][C][C][C][=Branch1][C][=O][O][C@H1][Branch1][Ring1][C][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C][N]
InChI: InChI=1S/C25H44NO10P/c1-2-3-6-9-19(28)12-13-22-21(23(29)16-24(22)30)10-7-4-5-8-11-25(31)36-20(17-27)18-35-37(32,33)34-15-14-26/h4,7,12-13,19-22,24,27-28,30H,2-3,5-6,8-11,14-18,26H2,1H3,(H,32,33)/b7-4-,13-12+/t19-,20+,21+,22+,24+/m0/s1
Topological polar surface area: 186.0
XLogP: -1.9
The molecule is a member of the class of 1,4-benzoquinones that is 1,4-benzoquinone in which all four hydrogens are substituted by methyl groups.
IUPAC name: 2,3,5,6-tetramethylcyclohexa-2,5-diene-1,4-dione
SMILES: CC1=C(C)C(=O)C(C)=C(C)C1=O
SELFIES: [C][C][=C][Branch1][C][C][C][=Branch1][C][=O][C][Branch1][C][C][=C][Branch1][C][C][C][Ring1][#Branch2][=O]
InChI: InChI=1S/C10H12O2/c1-5-6(2)10(12)8(4)7(3)9(5)11/h1-4H3
Topological polar surface area: 34.1
XLogP: 2.2
The molecule is a bicyclic macrolide natural product consisting of a 16-membered bicyclic lactone attached to the rare 2-thiazolidinone moiety. It is obtained from the Red Sea sponge Latrunculia magnifica and from the Fiji Islands sponge Cacospongia mycofijiensis. Latrunculin A inhibits actin polymerisation, microfilament organsation and microfilament-mediated processes. It has a role as a toxin, a metabolite and an actin polymerisation inhibitor. It is a cyclic hemiketal, an oxabicycloalkane, a thiazolidinone and a macrolide.
IUPAC name: (4R)-4-[(1R,4Z,8E,10Z,12S,15R,17R)-17-hydroxy-5,12-dimethyl-3-oxo-2,16-dioxabicyclo[13.3.1]nonadeca-4,8,10-trien-17-yl]-1,3-thiazolidin-2-one
SMILES: C/C1=C/C(=O)O[C@@H]2C[C@@H](CC[C@H](C)/C=C\C=C\CC1)O[C@@](O)([C@@H]1CSC(O)=N1)C2
SELFIES: [C][/C][=C][/C][=Branch1][C][=O][O][C@@H1][C][C@@H1][Branch1][S][C][C][C@H1][Branch1][C][C][/C][=C][\C][=C][\C][C][Ring2][Ring1][C][O][C@@][Branch1][C][O][Branch1][O][C@@H1][C][S][C][Branch1][C][O][=N][Ring1][=Branch1][C][Ring2][Ring1][#Branch1]
InChI: InChI=1S/C22H31NO5S/c1-15-7-5-3-4-6-8-16(2)11-20(24)27-18-12-17(10-9-15)28-22(26,13-18)19-14-29-21(25)23-19/h3-5,7,11,15,17-19,26H,6,8-10,12-14H2,1-2H3,(H,23,25)/b4-3+,7-5-,16-11-/t15-,17-,18-,19+,22-/m1/s1
Topological polar surface area: 110.0
XLogP: 3.7
The molecule is a methanesulfonate salt obtained by reaction of lenvatinib with one molar equivalent of methanesulfonic acid. A multi-kinase inhibitor and orphan drug used (as its mesylate salt) for the treatment of various types of thyroid cancer that do not respond to radioiodine. It has a role as an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor, a fibroblast growth factor receptor antagonist, an orphan drug, a vascular endothelial growth factor receptor antagonist and an antineoplastic agent. It contains a lenvatinib(1+).
IUPAC name: 4-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-7-methoxyquinoline-6-carboxamide;methanesulfonic acid
SMILES: COc1cc2nccc(Oc3ccc(NC(O)=NC4CC4)c(Cl)c3)c2cc1C(=N)O.CS(=O)(=O)O
SELFIES: [C][O][C][=C][C][=N][C][=C][C][Branch2][Ring1][#Branch2][O][C][=C][C][=C][Branch1][N][N][C][Branch1][C][O][=N][C][C][C][Ring1][Ring1][C][Branch1][C][Cl][=C][Ring1][=C][=C][Ring2][Ring1][Branch1][C][=C][Ring2][Ring1][=Branch2][C][=Branch1][C][=N][O].[C][S][=Branch1][C][=O][=Branch1][C][=O][O]
InChI: InChI=1S/C21H19ClN4O4.CH4O3S/c1-29-19-10-17-13(9-14(19)20(23)27)18(6-7-24-17)30-12-4-5-16(15(22)8-12)26-21(28)25-11-2-3-11;1-5(2,3)4/h4-11H,2-3H2,1H3,(H2,23,27)(H2,25,26,28);1H3,(H,2,3,4)
Topological polar surface area: 178.0
The molecule is a member of the class of xanthones that is methyl-9-oxo-2,3,4,9-tetrahydro-1H-xanthene-1-carboxylate substituted by hydroxy groups at positions 1, 2 and 8 and a methoxy group at position 3 (the 1R,2R,3S stereoisomer). It has been isolated from Chaetomium globosum. It has a role as a Chaetomium metabolite. It is a member of phenols, an ether, a member of xanthones and a methyl ester.
IUPAC name: methyl (1R,2R,3S)-1,2,8-trihydroxy-3-methoxy-9-oxo-3,4-dihydro-2H-xanthene-1-carboxylate
SMILES: COC(=O)[C@@]1(O)c2c(oc3cccc(O)c3c2=O)C[C@H](OC)[C@H]1O
SELFIES: [C][O][C][=Branch1][C][=O][C@@][Branch1][C][O][C][=C][Branch1][P][O][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][C][Ring1][O][=O][C][C@H1][Branch1][Ring1][O][C][C@H1][Ring2][Ring1][Ring1][O]
InChI: InChI=1S/C16H16O8/c1-22-10-6-9-12(16(21,14(10)19)15(20)23-2)13(18)11-7(17)4-3-5-8(11)24-9/h3-5,10,14,17,19,21H,6H2,1-2H3/t10-,14+,16+/m0/s1
Topological polar surface area: 123.0
XLogP: 0.7
The molecule is an anthracycline antibiotic that is 13-deoxydaunorubicin substituted at position 10 by a carboxy group. It is an aminoglycoside, an anthracycline antibiotic, a deoxy hexoside, a monosaccharide derivative, a hydroxy monocarboxylic acid and a member of p-quinones. It derives from a daunorubicin. It is a tautomer of a 10-carboxy-13-deoxydaunorubicin zwitterion.
IUPAC name: (1R,2R,4S)-4-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylic acid
SMILES: CC[C@@]1(O)C[C@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)c2c(O)c3c(c(O)c2[C@H]1C(=O)O)C(=O)c1cccc(OC)c1C3=O
SELFIES: [C][C][C@@][Branch1][C][O][C][C@H1][Branch2][Ring1][Ring1][O][C@H1][C][C@H1][Branch1][C][N][C@H1][Branch1][C][O][C@H1][Branch1][C][C][O][Ring1][=Branch2][C][=C][Branch1][C][O][C][=C][Branch1][P][C][Branch1][C][O][=C][Ring1][Branch2][C@H1][Ring2][Ring1][#Branch1][C][=Branch1][C][=O][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][Ring2][Ring1][Ring2][=O]
InChI: InChI=1S/C28H31NO11/c1-4-28(37)9-14(40-15-8-12(29)22(30)10(2)39-15)17-18(21(28)27(35)36)26(34)19-20(25(17)33)24(32)16-11(23(19)31)6-5-7-13(16)38-3/h5-7,10,12,14-15,21-22,30,33-34,37H,4,8-9,29H2,1-3H3,(H,35,36)/t10-,12-,14-,15-,21-,22+,28+/m0/s1
Topological polar surface area: 206.0
XLogP: 0.5
The molecule is a sulfoximide that is the sulfoximine derivative of an analogue of DL-methionine in which the S-methyl group is replaced by S-butyl. It has a role as an EC 6.3.2.2 (glutamate--cysteine ligase) inhibitor. It is a sulfoximide, a non-proteinogenic alpha-amino acid and a member of homocysteines.
IUPAC name: 2-amino-4-(butylsulfonimidoyl)butanoic acid
SMILES: CCCCS(=N)(=O)CCC(N)C(=O)O
SELFIES: [C][C][C][C][S][=Branch1][C][=N][=Branch1][C][=O][C][C][C][Branch1][C][N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C8H18N2O3S/c1-2-3-5-14(10,13)6-4-7(9)8(11)12/h7,10H,2-6,9H2,1H3,(H,11,12)
Topological polar surface area: 113.0
XLogP: -0.6
The molecule is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of 3beta-hydroxychola-5,20(22)-dien-24-oyl-CoA; major species at pH 7.3. It is a conjugate base of a 3beta-hydroxychola-5,20(22)-dien-24-oyl-CoA.
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-4-[[3-[2-[(Z)-4-[(3S,8S,9S,10R,13S,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pent-3-enoyl]sulfanylethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate
SMILES: C/C(=C/CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
SELFIES: [C][/C][=Branch2][#Branch1][=Branch2][=C][/C][C][=Branch1][C][=O][S][C][C][N][=C][Branch1][C][O-1][C][C][N][=C][Branch1][C][O-1][C@H1][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][S][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][C@H1][C][C][C@H1][C@@H1][C][C][=C][C][C@@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]
InChI: InChI=1S/C45H70N7O18P3S/c1-25(29-9-10-30-28-8-7-26-20-27(53)12-15-44(26,4)31(28)13-16-45(29,30)5)6-11-34(55)74-19-18-47-33(54)14-17-48-41(58)38(57)43(2,3)22-67-73(64,65)70-72(62,63)66-21-32-37(69-71(59,60)61)36(56)42(68-32)52-24-51-35-39(46)49-23-50-40(35)52/h6-7,23-24,27-32,36-38,42,53,56-57H,8-22H2,1-5H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/p-4/b25-6-/t27-,28-,29+,30-,31-,32+,36+,37+,38-,42+,44-,45+/m0/s1
Topological polar surface area: 421.0
XLogP: -0.4
The molecule is a D-gluconate adduct of indefinite composition containing between 30 and 34% of antimony(V), calculated with reference to dried and methanol-free substance. It is used as a treatment for leishmaniasis. It has a role as an antineoplastic agent and an antileishmanial agent.
SMILES: O.O.O.O.O.O.O.O.O.O.O=C([O-])[C@H]([O-])[C@@H]([O-])[C@H]([O-])[C@H](O)CO.O=C([O-])[C@H]([O-])[C@@H]([O-])[C@H]([O-])[C@H](O)CO.[Na+].[Na+].[Na+].[OH-].[O].[Sb+3].[Sb+3]
SELFIES: [O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O][=C][Branch1][C][O-1][C@H1][Branch1][C][O-1][C@@H1][Branch1][C][O-1][C@H1][Branch1][C][O-1][C@H1][Branch1][C][O][C][O].[O][=C][Branch1][C][O-1][C@H1][Branch1][C][O-1][C@@H1][Branch1][C][O-1][C@H1][Branch1][C][O-1][C@H1][Branch1][C][O][C][O].[Na+1].[Na+1].[Na+1].[OH1-1].[OH0].[Sb+3].[Sb+3]
InChI: InChI=1S/2C6H9O7.3Na.11H2O.O.2Sb/c2*7-1-2(8)3(9)4(10)5(11)6(12)13;;;;;;;;;;;;;;;;;/h2*2-5,7-8H,1H2,(H,12,13);;;;11*1H2;;;/q2*-3;3*+1;;;;;;;;;;;;;2*+3/p-3/t2*2-,3-,4+,5-;;;;;;;;;;;;;;;;;/m11................./s1
Topological polar surface area: 237.0