introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a hydroxamic acid obtained by formal condensation of the carboxy group of (2E)-3-[4-({[2-(2-methylindol-3-yl)ethyl]amino}methyl)phenyl]prop-2-enoic acid with the amino group of hydroxylamine. A histone deacetylase inhibitor used (as its lactate salt) in combination with bortezomib and dexamethasone for the treatment of multiple myeloma. It has a role as an EC 3.5.1.98 (histone deacetylase) inhibitor, an antineoplastic agent and an angiogenesis modulating agent. It is a hydroxamic acid, a member of cinnamamides, a secondary amino compound and a methylindole. It is a conjugate base of a panobinostat(1+).
IUPAC name: (E)-N-hydroxy-3-[4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]prop-2-enamide
SMILES: Cc1[nH]c2ccccc2c1CCNCc1ccc(/C=C/C(O)=NO)cc1
SELFIES: [C][C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][C][C][N][C][C][=C][C][=C][Branch1][=Branch2][/C][=C][/C][Branch1][C][O][=N][O][C][=C][Ring1][N]
InChI: InChI=1S/C21H23N3O2/c1-15-18(19-4-2-3-5-20(19)23-15)12-13-22-14-17-8-6-16(7-9-17)10-11-21(25)24-26/h2-11,22-23,26H,12-14H2,1H3,(H,24,25)/b11-10+
Topological polar surface area: 77.2
XLogP: 3.0
The molecule is a dicarboxylic acid monoanion that is the conjugate base of pimelic acid. It has a role as an Escherichia coli metabolite. It is a dicarboxylic acid monoanion and a pimelate. It is a conjugate base of a pimelic acid. It is a conjugate acid of a pimelate(2-).
IUPAC name: 7-hydroxy-7-oxoheptanoate
SMILES: O=C([O-])CCCCCC(=O)O
SELFIES: [O][=C][Branch1][C][O-1][C][C][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C7H12O4/c8-6(9)4-2-1-3-5-7(10)11/h1-5H2,(H,8,9)(H,10,11)/p-1
Topological polar surface area: 77.4
XLogP: 1.1
The molecule is the 7-oxime of dehydroepiandrosterone, substituted on the oxime oxygen by a carboxymethyl group. It has a role as an immunological adjuvant. It is a ketoxime and a 3beta-hydroxy-Delta(5)-steroid. It derives from a dehydroepiandrosterone.
IUPAC name: 2-[(E)-[(3S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-17-oxo-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-7-ylidene]amino]oxyacetic acid
SMILES: C[C@]12CC[C@H](O)CC1=C/C(=N/OCC(=O)O)[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
SELFIES: [C][C@][C][C][C@H1][Branch1][C][O][C][C][Ring1][#Branch1][=C][/C][=Branch1][=Branch2][=N][/O][C][C][=Branch1][C][=O][O][C@@H1][C@@H1][Ring1][P][C][C][C@][Branch1][C][C][C][=Branch1][C][=O][C][C][C@@H1][Ring1][O][Ring1][#Branch1]
InChI: InChI=1S/C21H29NO5/c1-20-7-5-13(23)9-12(20)10-16(22-27-11-18(25)26)19-14-3-4-17(24)21(14,2)8-6-15(19)20/h10,13-15,19,23H,3-9,11H2,1-2H3,(H,25,26)/b22-16-/t13-,14-,15-,19-,20-,21-/m0/s1
Topological polar surface area: 96.2
XLogP: 2.2
The molecule is the conjugate base of laricitrin arising from deprotonation of the 3-OH group; major species at pH 7.3. It is a conjugate base of a laricitrin.
IUPAC name: 2-hydroxy-6-methoxy-4-(3,5,7-trihydroxy-4-oxochromen-2-yl)phenolate
SMILES: COc1cc(-c2oc3cc([O-])cc(O)c3c(=O)c2O)cc(O)c1O
SELFIES: [C][O][C][=C][C][Branch2][Ring1][=Branch2][C][O][C][=C][C][Branch1][C][O-1][=C][C][Branch1][C][O][=C][Ring1][Branch2][C][=Branch1][C][=O][C][=Ring1][=N][O][=C][C][Branch1][C][O][=C][Ring2][Ring1][Branch1][O]
InChI: InChI=1S/C16H12O8/c1-23-11-3-6(2-9(19)13(11)20)16-15(22)14(21)12-8(18)4-7(17)5-10(12)24-16/h2-5,17-20,22H,1H3/p-1
Topological polar surface area: 140.0
XLogP: 2.2
The molecule is a sphingolipid that is the N-dodecanoyl (lauroyl) derivative of L-erythro-sphingosine. It derives from a dodecanoic acid and a L-erythro-sphingosine.
IUPAC name: N-[(E,2R,3S)-1,3-dihydroxyoctadec-4-en-2-yl]dodecanamide
SMILES: CCCCCCCCCCCCC/C=C/[C@H](O)[C@@H](CO)N=C(O)CCCCCCCCCCC
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][/C][=C][/C@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][N][=C][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C30H59NO3/c1-3-5-7-9-11-13-14-15-16-18-19-21-23-25-29(33)28(27-32)31-30(34)26-24-22-20-17-12-10-8-6-4-2/h23,25,28-29,32-33H,3-22,24,26-27H2,1-2H3,(H,31,34)/b25-23+/t28-,29+/m1/s1
Topological polar surface area: 69.6
XLogP: 10.7
The molecule is a steroid saponin that is the monosaccharide derivative of the 19-norwithanolide. It has been isolated from the aerial parts of Physalis longifolia. It has a role as a metabolite and a plant metabolite. It is a beta-D-glucoside, a delta-lactone, a 3alpha-hydroxy steroid, a monosaccharide derivative and a steroid saponin.
IUPAC name: (2R)-2-[(1S)-1-[(3R,8S,9S,13S,14S,17R)-3-hydroxy-13-methyl-6-oxo-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-5-methyl-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,3-dihydropyran-6-one
SMILES: CC1=C(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C[C@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4CC(=O)C5=C(CC[C@@H](O)C5)[C@H]4CC[C@]23C)OC1=O
SELFIES: [C][C][=C][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][C@H1][Branch2][Ring2][Branch2][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][=Branch1][C][=O][C][=C][Branch1][#Branch2][C][C][C@@H1][Branch1][C][O][C][Ring1][#Branch1][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C][O][C][Ring2][Ring2][=Branch2][=O]
InChI: InChI=1S/C33H48O10/c1-15-17(14-41-32-30(39)29(38)28(37)27(13-34)43-32)10-26(42-31(15)40)16(2)23-6-7-24-21-12-25(36)22-11-18(35)4-5-19(22)20(21)8-9-33(23,24)3/h16,18,20-21,23-24,26-30,32,34-35,37-39H,4-14H2,1-3H3/t16-,18+,20+,21+,23+,24-,26+,27+,28+,29-,30+,32+,33+/m0/s1
Topological polar surface area: 163.0
XLogP: 1.8
The molecule is a monocarboxylic acid anion resulting from the deprotonation of the carboxy group of (S)-imazamox. It is a conjugate base of a (S)-imazamox. It is an enantiomer of a (R)-imazamox(1-).
IUPAC name: 5-(methoxymethyl)-2-[(4S)-4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl]pyridine-3-carboxylate
SMILES: COCc1cnc(C2=NC(=O)[C@](C)(C(C)C)N2)c(C(=O)[O-])c1
SELFIES: [C][O][C][C][=C][N][=C][Branch2][Ring1][Branch1][C][=N][C][=Branch1][C][=O][C@][Branch1][C][C][Branch1][=Branch1][C][Branch1][C][C][C][N][Ring1][#Branch2][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][Ring2][Ring1][Ring1]
InChI: InChI=1S/C15H19N3O4/c1-8(2)15(3)14(21)17-12(18-15)11-10(13(19)20)5-9(6-16-11)7-22-4/h5-6,8H,7H2,1-4H3,(H,19,20)(H,17,18,21)/p-1/t15-/m0/s1
Topological polar surface area: 104.0
XLogP: 1.5
The molecule is a thiolate anion resulting from the removal of a proton from one of the nitrogens of thiopental and tautomerisation. It is a conjugate base of a thiopental.
IUPAC name: 5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidine-2-thiolate
SMILES: CCCC(C)C1(CC)C([O-])=NC(=S)N=C1O
SELFIES: [C][C][C][C][Branch1][C][C][C][Branch1][Ring1][C][C][C][Branch1][C][O-1][=N][C][=Branch1][C][=S][N][=C][Ring1][#Branch2][O]
InChI: InChI=1S/C11H18N2O2S/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)/p-1
Topological polar surface area: 59.5
XLogP: 2.8
The molecule is a fatty acid ester that is egonol-9(Z),12(Z)linoleate in which the methoxy group at position 7 is replaced by a hydrogen. Isolated from the fruits of Styrax agrestis, it exhibits inhibitory activity against acetylcholinesterase. It has a role as a plant metabolite. It is a member of 1-benzofurans, a member of benzodioxoles and a polyunsaturated fatty ester. It derives from a linoleic acid and an egonol-9(Z),12(Z)linoleate. It derives from a hydride of a 1-benzofuran.
IUPAC name: 3-[2-(1,3-benzodioxol-5-yl)-1-benzofuran-5-yl]propyl (9Z,12Z)-octadeca-9,12-dienoate
SMILES: CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCCCc1ccc2oc(-c3ccc4c(c3)OCO4)cc2c1
SELFIES: [C][C][C][C][C][/C][=C][\C][/C][=C][\C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C][C][C][=C][C][=C][O][C][Branch1][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][=C][C][Ring1][=C][=C][Ring2][Ring1][C]
InChI: InChI=1S/C36H46O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-36(37)38-24-17-18-29-20-22-32-31(25-29)27-34(41-32)30-21-23-33-35(26-30)40-28-39-33/h6-7,9-10,20-23,25-27H,2-5,8,11-19,24,28H2,1H3/b7-6-,10-9-
Topological polar surface area: 57.9
XLogP: 11.1
The molecule is alpha-D-Galp-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->3)-beta-D-GlcpNAc with beta configuration at the anomeric carbon of the GlcNAc residue at the reducing end. It has a role as an epitope.
IUPAC name: N-[(2R,3R,4R,5S,6R)-2,5-dihydroxy-4-[(2R,3R,4S,5S,6R)-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-3-yl]acetamide
SMILES: CC(O)=N[C@@H]1[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](CO)O[C@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@@H1][C@@H1][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][C][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][=Branch2][O][C@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][C@H1][Ring2][Ring2][#Branch2][O]
InChI: InChI=1S/C26H45NO20/c1-6-12(32)16(36)18(38)24(41-6)47-22-21(46-25-19(39)17(37)13(33)8(3-28)43-25)15(35)10(5-30)44-26(22)45-20-11(27-7(2)31)23(40)42-9(4-29)14(20)34/h6,8-26,28-30,32-40H,3-5H2,1-2H3,(H,27,31)/t6-,8+,9+,10+,11+,12+,13-,14+,15-,16+,17-,18-,19+,20+,21-,22+,23+,24-,25+,26-/m0/s1
Topological polar surface area: 337.0
XLogP: -6.9
The molecule is an organic sodium salt having thiopental(1-) as the counter-ion. It has a role as an intravenous anaesthetic. It contains a thiopental(1-).
IUPAC name: sodium;5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidine-2-thiolate
SMILES: CCCC(C)C1(CC)C([O-])=NC(=S)N=C1O.[Na+]
SELFIES: [C][C][C][C][Branch1][C][C][C][Branch1][Ring1][C][C][C][Branch1][C][O-1][=N][C][=Branch1][C][=S][N][=C][Ring1][#Branch2][O].[Na+1]
InChI: InChI=1S/C11H18N2O2S.Na/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15;/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16);/q;+1/p-1
Topological polar surface area: 59.5
The molecule is a peptide zwitterion obtained by transfer of a proton from the carboxy to the amino terminus of Gly-Asn. It is a tautomer of a Gly-Asn.
IUPAC name: (2S)-4-amino-2-[(2-azaniumylacetyl)amino]-4-oxobutanoate
SMILES: N=C(O)C[C@H](N=C(O)CN)C(=O)O
SELFIES: [N][=C][Branch1][C][O][C][C@H1][Branch1][Branch2][N][=C][Branch1][C][O][C][N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C6H11N3O4/c7-2-5(11)9-3(6(12)13)1-4(8)10/h3H,1-2,7H2,(H2,8,10)(H,9,11)(H,12,13)/t3-/m0/s1
Topological polar surface area: 140.0
XLogP: -4.3
The molecule is a peptide zwitterion obtained by transfer of a proton from the carboxy to the amino terminus of dapdiamide C; major species at pH 7.3. NB Although the relative configuration of the epoxide moiety has been assigned as trans, it has not yet been established whether the absolute configuration is R,R (as drawn) or S,S. It has a role as a bacterial metabolite. It is a tautomer of a dapdiamide E.
IUPAC name: (2S)-2-[[(2S)-3-azaniumyl-2-[[(2R,3R)-3-carbamoyloxirane-2-carbonyl]amino]propanoyl]amino]-3-methylbutanoate
SMILES: CC(C)[C@H](N=C(O)[C@H](CN)N=C(O)[C@@H]1O[C@H]1C(=N)O)C(=O)O
SELFIES: [C][C][Branch1][C][C][C@H1][Branch2][Ring1][#Branch2][N][=C][Branch1][C][O][C@H1][Branch1][Ring1][C][N][N][=C][Branch1][C][O][C@@H1][O][C@H1][Ring1][Ring1][C][=Branch1][C][=N][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C12H20N4O6/c1-4(2)6(12(20)21)16-10(18)5(3-13)15-11(19)8-7(22-8)9(14)17/h4-8H,3,13H2,1-2H3,(H2,14,17)(H,15,19)(H,16,18)(H,20,21)/t5-,6-,7+,8+/m0/s1
Topological polar surface area: 182.0
XLogP: -4.0
The molecule is an acyl-CoA(4-) oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of 3-oxopropanoyl-CoA; major species at pH 7.3. It is a conjugate base of a 3-oxopropanoyl-CoA.
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[2-(3-oxopropanoylsulfanyl)ethylamino]propyl]amino]butoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate
SMILES: CC(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](O)C([O-])=NCCC([O-])=NCCSC(=O)CC=O
SELFIES: [C][C][Branch1][C][C][Branch2][Branch1][=Branch2][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][Branch1][C][O][C][Branch1][C][O-1][=N][C][C][C][Branch1][C][O-1][=N][C][C][S][C][=Branch1][C][=O][C][C][=O]
InChI: InChI=1S/C24H38N7O18P3S/c1-24(2,19(36)22(37)27-5-3-14(33)26-6-8-53-15(34)4-7-32)10-46-52(43,44)49-51(41,42)45-9-13-18(48-50(38,39)40)17(35)23(47-13)31-12-30-16-20(25)28-11-29-21(16)31/h7,11-13,17-19,23,35-36H,3-6,8-10H2,1-2H3,(H,26,33)(H,27,37)(H,41,42)(H,43,44)(H2,25,28,29)(H2,38,39,40)/p-4/t13-,17-,18-,19+,23-/m1/s1
Topological polar surface area: 417.0
XLogP: -6.3
The molecule is an indolecarboxylic acid that is indole-5-carboxylic acid bearing an additional 4-(4-phenyl-1,2,3,6-tetrahydropyridin-1-yl)butyl substituent at position 3. Selective, peripherally acting dopamine D2 receptor agonist. Modulates noradrenalin release and sympathetic activation. Displays antihypertensive properties in vivo. It has a role as an antihypertensive agent, a dopamine agonist and a platelet aggregation inhibitor. It is an indolecarboxylic acid, a tetrahydropyridine and a tertiary amino compound. It is a conjugate base of a carmoxirole(1+).
IUPAC name: 3-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1H-indole-5-carboxylic acid
SMILES: O=C(O)c1ccc2[nH]cc(CCCCN3CC=C(c4ccccc4)CC3)c2c1
SELFIES: [O][=C][Branch1][C][O][C][=C][C][=C][NH1][C][=C][Branch2][Ring1][#Branch1][C][C][C][C][N][C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N][C][Ring2][Ring1][Branch1][=C][Ring2][Ring1][=Branch2]
InChI: InChI=1S/C24H26N2O2/c27-24(28)20-9-10-23-22(16-20)21(17-25-23)8-4-5-13-26-14-11-19(12-15-26)18-6-2-1-3-7-18/h1-3,6-7,9-11,16-17,25H,4-5,8,12-15H2,(H,27,28)
Topological polar surface area: 56.3
XLogP: 2.2
The molecule is a delta-lactone that is 5-valerolactone substituted by a pentyl group at position 6. It has a role as a metabolite. It derives from a 5-valerolactone.
IUPAC name: 6-pentyloxan-2-one
SMILES: CCCCCC1CCCC(=O)O1
SELFIES: [C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][Ring1][#Branch1]
InChI: InChI=1S/C10H18O2/c1-2-3-4-6-9-7-5-8-10(11)12-9/h9H,2-8H2,1H3
Topological polar surface area: 26.3
XLogP: 2.5
The molecule is a member of the class of pterocarpans that is phaseollidin in which the prenyl group is replaced by a 3-hydroxy-3-methylbutyl group. It has a role as a phytoalexin. It derives from a phaseollidin.
IUPAC name: (6aR,11aR)-10-(3-hydroxy-3-methylbutyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,9-diol
SMILES: CC(C)(O)CCc1c(O)ccc2c1O[C@H]1c3ccc(O)cc3OC[C@@H]21
SELFIES: [C][C][Branch1][C][C][Branch1][C][O][C][C][C][=C][Branch1][C][O][C][=C][C][=C][Ring1][#Branch1][O][C@H1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O][C][C@@H1][Ring1][=C][Ring1][O]
InChI: InChI=1S/C20H22O5/c1-20(2,23)8-7-13-16(22)6-5-12-15-10-24-17-9-11(21)3-4-14(17)19(15)25-18(12)13/h3-6,9,15,19,21-23H,7-8,10H2,1-2H3/t15-,19-/m0/s1
Topological polar surface area: 79.2
XLogP: 2.8
The molecule is an ortho-fused tricyclic hydrocarbon that is a major component of fossil fuels and their derivatives It is an ortho-fused polycyclic arene and an ortho-fused tricyclic hydrocarbon.
IUPAC name: 9H-fluorene
SMILES: c1ccc2c(c1)Cc1ccccc1-2
SELFIES: [C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2]
InChI: InChI=1S/C13H10/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12/h1-8H,9H2
Topological polar surface area: 0.0
XLogP: 4.2
The molecule is the C-sulfonato derivaive of lactic acid. It derives from a rac-lactic acid. It is a conjugate acid of a 3-sulfonatolactate(2-).
IUPAC name: 2-hydroxy-3-sulfopropanoic acid
SMILES: O=C(O)C(O)CS(=O)(=O)O
SELFIES: [O][=C][Branch1][C][O][C][Branch1][C][O][C][S][=Branch1][C][=O][=Branch1][C][=O][O]
InChI: InChI=1S/C3H6O6S/c4-2(3(5)6)1-10(7,8)9/h2,4H,1H2,(H,5,6)(H,7,8,9)
Topological polar surface area: 120.0
XLogP: -1.9
The molecule is an acene that consists of four ortho-fused benzene rings in a rectilinear arrangement. It is an acene and a member of tetracenes.
IUPAC name: tetracene
SMILES: c1ccc2cc3cc4ccccc4cc3cc2c1
SELFIES: [C][=C][C][=C][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][C][Ring1][#Branch2][=C][C][Ring1][=C][=C][Ring2][Ring1][C]
InChI: InChI=1S/C18H12/c1-2-6-14-10-18-12-16-8-4-3-7-15(16)11-17(18)9-13(14)5-1/h1-12H
Topological polar surface area: 0.0
XLogP: 5.9
The molecule is dianion of GDP-6-deoxy-alpha-D-talose arising from deprotonation of the diphosphate OH groups; major species at pH 7.3. It is a conjugate base of a GDP-6-deoxy-alpha-D-talose.
IUPAC name: [[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl] phosphate
SMILES: C[C@H]1O[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)[C@@H](O)[C@@H](O)[C@H]1O
SELFIES: [C][C@H1][O][C@H1][Branch2][Branch1][Ring2][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O-1][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][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Ring2][Ring2][Ring2][O]
InChI: InChI=1S/C16H25N5O15P2/c1-4-7(22)9(24)11(26)15(33-4)35-38(30,31)36-37(28,29)32-2-5-8(23)10(25)14(34-5)21-3-18-6-12(21)19-16(17)20-13(6)27/h3-5,7-11,14-15,22-26H,2H2,1H3,(H,28,29)(H,30,31)(H3,17,19,20,27)/p-2/t4-,5-,7+,8-,9+,10-,11+,14-,15-/m1/s1
Topological polar surface area: 313.0
XLogP: -5.9
The molecule is a phosphatidylcholine O-32:1 in which the alkyl and acyl groups specified at positions 1 and 2 are tetradecyl and (9Z)-octadecenoyl respectively. It is a phosphatidylcholine O-32:1 and a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine. It derives from an oleic acid.
IUPAC name: [(2R)-2-[(Z)-octadec-9-enoyl]oxy-3-tetradecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H](COCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
SELFIES: [C][C][C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C@H1][Branch1][P][C][O][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][C][C][N+1][Branch1][C][C][Branch1][C][C][C]
InChI: InChI=1S/C40H80NO7P/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-40(42)48-39(38-47-49(43,44)46-36-34-41(3,4)5)37-45-35-32-30-28-26-24-19-17-15-13-11-9-7-2/h20-21,39H,6-19,22-38H2,1-5H3/b21-20-/t39-/m1/s1
Topological polar surface area: 94.1
XLogP: 12.9
The molecule is a 23,24-dihydrocucurbitacin in which a lanostane skeleton is multi-substituted with hydroxy, methyl and oxo substituents, with unsaturation at position 5. It is a 23,24-dihydrocucurbitacin, a secondary alpha-hydroxy ketone and a tertiary alpha-hydroxy ketone.
IUPAC name: (2S,8S,9R,10R,13R,14S,16R,17R)-17-[(2R)-2,6-dihydroxy-6-methyl-3-oxoheptan-2-yl]-2,16-dihydroxy-4,4,9,13,14-pentamethyl-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione
SMILES: CC(C)(O)CCC(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C[C@H](O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C
SELFIES: [C][C][Branch1][C][C][Branch1][C][O][C][C][C][=Branch1][C][=O][C@][Branch1][C][C][Branch1][C][O][C@H1][C@H1][Branch1][C][O][C][C@@][Branch1][C][C][C@@H1][C][C][=C][C@@H1][Branch1][P][C][C@H1][Branch1][C][O][C][=Branch1][C][=O][C][Ring1][Branch2][Branch1][C][C][C][C@][Ring1][=C][Branch1][C][C][C][=Branch1][C][=O][C][C@][Ring2][Ring1][=Branch2][Ring2][Ring1][Branch1][C]
InChI: InChI=1S/C30H46O7/c1-25(2,36)12-11-21(33)30(8,37)23-19(32)14-27(5)20-10-9-16-17(13-18(31)24(35)26(16,3)4)29(20,7)22(34)15-28(23,27)6/h9,17-20,23,31-32,36-37H,10-15H2,1-8H3/t17-,18+,19-,20+,23+,27+,28-,29+,30+/m1/s1
Topological polar surface area: 132.0
XLogP: 2.1
The molecule is a member of the class of chalcones that is trans-chalcone substituted by a hydroxy group at position 2' and methoxy groups at positions 2, 3, 4, 6, 3', 4', 5' and 6'. It is a member of chalcones, a member of methoxybenzenes and a member of phenols. It derives from a trans-chalcone.
IUPAC name: (E)-1-(2-hydroxy-3,4,5,6-tetramethoxyphenyl)-3-(2,3,4,6-tetramethoxyphenyl)prop-2-en-1-one
SMILES: COc1cc(OC)c(OC)c(OC)c1/C=C/C(=O)c1c(O)c(OC)c(OC)c(OC)c1OC
SELFIES: [C][O][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][N][/C][=C][/C][=Branch1][C][=O][C][=C][Branch1][C][O][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][=N][O][C]
InChI: InChI=1S/C23H28O10/c1-26-14-11-15(27-2)19(29-4)18(28-3)12(14)9-10-13(24)16-17(25)21(31-6)23(33-8)22(32-7)20(16)30-5/h9-11,25H,1-8H3/b10-9+
Topological polar surface area: 111.0
XLogP: 3.7
The molecule is a dihydroagarofuran sesquiterpenoid that is beta-dihydroagarofuran substituted by methylbutanoyloxy groups at positions 1 and 6, a hydroxy group at position 4, a benzoyloxy group at position 8, a furancarbonyloxy group at positon 9 and an acetyloxy group at position 13. Isolated from Euonymus nanoides, it exhibits cytotoxic activity. It has a role as a metabolite and an antineoplastic agent. It is a dihydroagarofuran sesquiterpenoid, a bridged compound, a cyclic ether, an acetate ester and a benzoate ester. It derives from a 3-furoic acid and a 2-methylbutyric acid.
IUPAC name: [(1S,2S,5S,6S,7R,8S,9R,12R)-6-(acetyloxymethyl)-8-benzoyloxy-2-hydroxy-2,10,10-trimethyl-5,12-bis(2-methylbutanoyloxy)-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] furan-3-carboxylate
SMILES: CCC(C)C(=O)O[C@H]1CC[C@](C)(O)[C@]23OC(C)(C)[C@H]([C@H](OC(=O)c4ccccc4)[C@H](OC(=O)c4ccoc4)[C@]12COC(C)=O)[C@H]3OC(=O)C(C)CC
SELFIES: [C][C][C][Branch1][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@][Branch1][C][C][Branch1][C][O][C@][O][C][Branch1][C][C][Branch1][C][C][C@H1][Branch2][Ring2][=C][C@H1][Branch1][=C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][=N][O][C][=Branch1][C][=O][C][C][=C][O][C][=Ring1][Branch1][C@][Ring2][Ring1][S][Ring2][Ring1][#Branch2][C][O][C][Branch1][C][C][=O][C@H1][Ring2][Ring1][S][O][C][=Branch1][C][=O][C][Branch1][C][C][C][C]
InChI: InChI=1S/C39H50O13/c1-9-22(3)32(41)48-27-16-18-37(8,45)39-30(50-33(42)23(4)10-2)28(36(6,7)52-39)29(49-34(43)25-14-12-11-13-15-25)31(38(27,39)21-47-24(5)40)51-35(44)26-17-19-46-20-26/h11-15,17,19-20,22-23,27-31,45H,9-10,16,18,21H2,1-8H3/t22?,23?,27-,28+,29-,30+,31-,37-,38-,39-/m0/s1
Topological polar surface area: 174.0
XLogP: 5.5
The molecule is an N-acyl-L-alpha-amino acid anion that is the conjugate base of N-acetyl-L-methionine sulfoximine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a N-acetyl-L-methionine sulfoximine.
IUPAC name: (2S)-2-acetamido-4-(methylsulfonimidoyl)butanoate
SMILES: CC([O-])=N[C@@H](CCS(C)(=N)=O)C(=O)O
SELFIES: [C][C][Branch1][C][O-1][=N][C@@H1][Branch1][O][C][C][S][Branch1][C][C][=Branch1][C][=N][=O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C7H14N2O4S/c1-5(10)9-6(7(11)12)3-4-14(2,8)13/h6,8H,3-4H2,1-2H3,(H,9,10)(H,11,12)/p-1/t6-,14?/m0/s1
Topological polar surface area: 119.0
XLogP: 0.8