introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a member of the class of chromenes that is 2H-1-benzopyran-7-ol acetate substituted butyl groups at positions 2 and 2, a methyl group at position 4 and a 4-methoxyphenyl group at position 3 respectively. It is an acetate ester, a member of chromenes and a monomethoxybenzene.
IUPAC name: [2,2-dibutyl-3-(4-methoxyphenyl)-4-methylchromen-7-yl] acetate
SMILES: CCCCC1(CCCC)Oc2cc(OC(C)=O)ccc2C(C)=C1c1ccc(OC)cc1
SELFIES: [C][C][C][C][C][Branch1][Branch1][C][C][C][C][O][C][=C][C][Branch1][#Branch1][O][C][Branch1][C][C][=O][=C][C][=C][Ring1][#Branch2][C][Branch1][C][C][=C][Ring2][Ring1][Ring1][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2]
InChI: InChI=1S/C27H34O4/c1-6-8-16-27(17-9-7-2)26(21-10-12-22(29-5)13-11-21)19(3)24-15-14-23(30-20(4)28)18-25(24)31-27/h10-15,18H,6-9,16-17H2,1-5H3
Topological polar surface area: 44.8
XLogP: 6.5
The molecule is an octadeca-9,11-dienoate that is the conjugate base of 9-cis,11-trans-octadecadienoic acid, formed by deprotonation of the carboxylic acid functional group. It is a conjugate base of a 9-cis,11-trans-octadecadienoic acid.
IUPAC name: (9Z,11E)-octadeca-9,11-dienoate
SMILES: CCCCCC/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-1]
InChI: InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-10H,2-6,11-17H2,1H3,(H,19,20)/p-1/b8-7+,10-9-
Topological polar surface area: 40.1
XLogP: 7.5
The molecule is an ammonium ion that is the conjugate acid of N-carbamoylputrescine, arising from protonation of the primary amino group; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a N-carbamoylputrescine.
IUPAC name: 4-(carbamoylamino)butylazanium
SMILES: N=C(O)NCCCC[NH3+]
SELFIES: [N][=C][Branch1][C][O][N][C][C][C][C][NH3+1]
InChI: InChI=1S/C5H13N3O/c6-3-1-2-4-8-5(7)9/h1-4,6H2,(H3,7,8,9)/p+1
Topological polar surface area: 82.8
XLogP: -1.1
The molecule is a hydroxydocosahexaenoic acid that consists of 5E,7Z,10Z,13Z,16Z,19Z-docosahexaenoic acid bearing an additional 4-hydroxy substituent. It has a role as a metabolite.
IUPAC name: (5E,7Z,10Z,13Z,16Z,19Z)-4-hydroxydocosa-5,7,10,13,16,19-hexaenoic acid
SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C=C\C(O)CCC(=O)O
SELFIES: [C][C][/C][=C][\C][/C][=C][\C][/C][=C][\C][/C][=C][\C][/C][=C][\C][=C][\C][Branch1][C][O][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C22H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(23)19-20-22(24)25/h3-4,6-7,9-10,12-13,15-18,21,23H,2,5,8,11,14,19-20H2,1H3,(H,24,25)/b4-3-,7-6-,10-9-,13-12-,16-15-,18-17+
Topological polar surface area: 57.5
XLogP: 5.1
The molecule is a steroid glucosiduronic acid having dehydroepiandrosterone as the steroid component. It has a role as a metabolite. It derives from a beta-D-glucuronic acid and a dehydroepiandrosterone.
IUPAC name: (2S,3S,4S,5R,6R)-6-[[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: C[C@]12CC[C@H](O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
SELFIES: [C][C@][C][C][C@H1][Branch2][Ring1][Branch2][O][C@@H1][O][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][O][O][C][C][Ring2][Ring1][Ring1][=C][C][C@@H1][C@@H1][Ring2][Ring1][#Branch1][C][C][C@][Branch1][C][C][C][=Branch1][C][=O][C][C][C@@H1][Ring1][O][Ring1][#Branch1]
InChI: InChI=1S/C25H36O8/c1-24-9-7-13(32-23-20(29)18(27)19(28)21(33-23)22(30)31)11-12(24)3-4-14-15-5-6-17(26)25(15,2)10-8-16(14)24/h3,13-16,18-21,23,27-29H,4-11H2,1-2H3,(H,30,31)/t13-,14-,15-,16-,18-,19-,20+,21-,23+,24-,25-/m0/s1
Topological polar surface area: 134.0
XLogP: 1.9
The molecule is an imidazoquinoline that is 3-methyl-2-oxo-2,3-dihydro-1H-imidazo[4,5-c]quinoline substituted at position 1 by a 3-trifluoromethyl-4-(piperazin-1-yl)phenyl group and at position 8 by a 6-methoxypyridin-3-yl group. A dual PI3K/mTOR inhibitor. It has a role as an antineoplastic agent, a mTOR inhibitor and an EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor. It is an imidazoquinoline, a N-arylpiperazine, a member of pyridines, an organofluorine compound and an aromatic ether. It is a conjugate base of a BGT226(1+).
IUPAC name: 8-(6-methoxypyridin-3-yl)-3-methyl-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]imidazo[4,5-c]quinolin-2-one
SMILES: COc1ccc(-c2ccc3ncc4c(c3c2)n(-c2ccc(N3CCNCC3)c(C(F)(F)F)c2)c(=O)n4C)cn1
SELFIES: [C][O][C][=C][C][=C][Branch2][Branch1][#Branch2][C][=C][C][=C][N][=C][C][=C][Branch1][#Branch1][C][Ring1][=Branch1][=C][Ring1][#Branch2][N][Branch2][Ring1][=N][C][=C][C][=C][Branch1][=Branch2][N][C][C][N][C][C][Ring1][=Branch1][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][S][C][=Branch1][C][=O][N][Ring2][Ring1][Branch2][C][C][=N][Ring2][Ring2][Branch1]
InChI: InChI=1S/C28H25F3N6O2/c1-35-24-16-33-22-6-3-17(18-4-8-25(39-2)34-15-18)13-20(22)26(24)37(27(35)38)19-5-7-23(21(14-19)28(29,30)31)36-11-9-32-10-12-36/h3-8,13-16,32H,9-12H2,1-2H3
Topological polar surface area: 73.8
XLogP: 4.0
The molecule is an aromatic ether that is catechol in which one of the hydroxy groups has been alkylated to give the corresponding ethyl ether. A low-melting (20-25 鈩?, high-boiling (216-217 鈩? smoke flavour compound. It has a role as a flavouring agent. It is an aromatic ether, a volatile organic compound and a member of phenols. It derives from a catechol.
IUPAC name: 2-ethoxyphenol
SMILES: CCOc1ccccc1O
SELFIES: [C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O]
InChI: InChI=1S/C8H10O2/c1-2-10-8-6-4-3-5-7(8)9/h3-6,9H,2H2,1H3
Topological polar surface area: 29.5
XLogP: 1.7
The molecule is a papulacandin substituted by a (2E,4E)-deca-2,4-dienoyl chain at the O-(6') position and a (2E,4E,7S,8E,10E,14S)-7-hydroxy-8,14-dimethylhexadeca-2,4,8,10-tetraenoyl chain at the O-(3) position. It is a carbohydrate-containing antibiotic from the deuteromycetous fungus Papularia sphaerosperma which shows potent antifungal activity against Candida albicans. It has a role as an antifungal agent and a metabolite. It is a papulacandin, a disaccharide derivative and an organic heterotricyclic compound. It derives from a (2E,4E)-deca-2,4-dienoic acid and an alpha-lactose.
IUPAC name: [(3S,3'R,4'R,5'R,6'R)-5'-[(2S,3R,4S,5R,6R)-6-[[(2E,4E)-deca-2,4-dienoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3',4,6-trihydroxy-6'-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-oxane]-4'-yl] (2E,4E,7S,8E,10E,14S)-7-hydroxy-8,14-dimethylhexadeca-2,4,8,10-tetraenoate
SMILES: CCCCC/C=C/C=C/C(=O)OC[C@H]1O[C@@H](O[C@H]2[C@H](OC(=O)/C=C/C=C/C[C@H](O)/C(C)=C/C=C/CC[C@@H](C)CC)[C@@H](O)[C@@]3(OCc4cc(O)cc(O)c43)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O
SELFIES: [C][C][C][C][C][/C][=C][/C][=C][/C][=Branch1][C][=O][O][C][C@H1][O][C@@H1][Branch2][=Branch1][Branch1][O][C@H1][C@H1][Branch2][Ring1][=C][O][C][=Branch1][C][=O][/C][=C][/C][=C][/C][C@H1][Branch1][C][O][/C][Branch1][C][C][=C][/C][=C][/C][C][C@@H1][Branch1][C][C][C][C][C@@H1][Branch1][C][O][C@@][Branch2][Ring1][Ring1][O][C][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][Branch2][Ring1][O][O][C@@H1][Ring2][Ring2][=Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Ring2][Ring2][P][O]
InChI: InChI=1S/C47H66O16/c1-5-7-8-9-10-11-17-22-37(52)58-28-36-40(54)41(55)42(56)46(60-36)62-43-35(26-48)63-47(39-31(27-59-47)24-32(49)25-34(39)51)45(57)44(43)61-38(53)23-18-13-16-21-33(50)30(4)20-15-12-14-19-29(3)6-2/h10-13,15-18,20,22-25,29,33,35-36,40-46,48-51,54-57H,5-9,14,19,21,26-28H2,1-4H3/b11-10+,15-12+,16-13+,22-17+,23-18+,30-20+/t29-,33-,35+,36+,40-,41-,42+,43+,44-,45+,46-,47-/m0/s1
Topological polar surface area: 251.0
XLogP: 5.2
The molecule is a hydroxamic acid that is (3S)-N-hydroxy-2,2-dimethylthiomorpholine-3-carboxamide in which the hydrogen attached to the thiomorpholine nitrogen has been replaced by a [4-(pyridin-4-yloxy)phenyl]sulfonyl group. It is a selective inhibitor with of matrix metalloproteinases (MMPs) 2, 3, 9, 13, and 14. It has a role as an antineoplastic agent, a matrix metalloproteinase inhibitor and an EC 3.4.24.35 (gelatinase B) inhibitor. It is a hydroxamic acid, a member of thiomorpholines, a sulfonamide, an aromatic ether and a member of pyridines. It is a conjugate base of a prinomastat(1+).
IUPAC name: (3S)-N-hydroxy-2,2-dimethyl-4-(4-pyridin-4-yloxyphenyl)sulfonylthiomorpholine-3-carboxamide
SMILES: CC1(C)SCCN(S(=O)(=O)c2ccc(Oc3ccncc3)cc2)[C@H]1C(O)=NO
SELFIES: [C][C][Branch1][C][C][S][C][C][N][Branch2][Ring1][O][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch2][O][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][Ring1][=N][C@H1][Ring2][Ring1][#Branch1][C][Branch1][C][O][=N][O]
InChI: InChI=1S/C18H21N3O5S2/c1-18(2)16(17(22)20-23)21(11-12-27-18)28(24,25)15-5-3-13(4-6-15)26-14-7-9-19-10-8-14/h3-10,16,23H,11-12H2,1-2H3,(H,20,22)/t16-/m0/s1
Topological polar surface area: 143.0
XLogP: 1.5
The molecule is a tryptamine derivative in which a hydroxy group attached to the same carbon as the primary amino group (the S-enantiomer).
IUPAC name: (1S)-1-amino-2-(1H-indol-3-yl)ethanol
SMILES: N[C@@H](O)Cc1c[nH]c2ccccc12
SELFIES: [N][C@@H1][Branch1][C][O][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1]
InChI: InChI=1S/C10H12N2O/c11-10(13)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,10,12-13H,5,11H2/t10-/m0/s1
Topological polar surface area: 62.0
XLogP: 1.0
The molecule is an indane derivative in which the indane skeleton is substituted by geminal methyl groups at C-1, by single methyl groups at C-2 and C-6, by an isopropyl group at C-3 and by an acetyl group at C-6. It is a constituent of musk odorant. It has a role as an odorant receptor agonist and a fragrance. It is a member of indanes, a methyl ketone and an aromatic ketone.
IUPAC name: 1-(1,1,2,6-tetramethyl-3-propan-2-yl-2,3-dihydroinden-5-yl)ethanone
SMILES: CC(=O)c1cc2c(cc1C)C(C)(C)C(C)C2C(C)C
SELFIES: [C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][C][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][C][Ring1][O][C][Branch1][C][C][C]
InChI: InChI=1S/C18H26O/c1-10(2)17-12(4)18(6,7)16-8-11(3)14(13(5)19)9-15(16)17/h8-10,12,17H,1-7H3
Topological polar surface area: 17.1
XLogP: 5.1
The molecule is an L-leucine derivative that is the ester obtained by formal condensation of the carboxy group of L-leucine with the 3'-hydroxy group of AMP. It has a role as a Mycoplasma genitalium metabolite. It is an adenosine 5'-phosphate, a L-leucine derivative, an alpha-amino acid ester and a purine ribonucleoside 5'-monophosphate. It derives from an adenosine 5'-monophosphate.
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] (2S)-2-amino-4-methylpentanoate
SMILES: CC(C)C[C@H](N)C(=O)O[C@H]1[C@@H](O)[C@H](n2cnc3c(N)ncnc32)O[C@@H]1COP(=O)(O)O
SELFIES: [C][C][Branch1][C][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O][C@H1][C@@H1][Branch1][C][O][C@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][O][C@@H1][Ring1][S][C][O][P][=Branch1][C][=O][Branch1][C][O][O]
InChI: InChI=1S/C16H25N6O8P/c1-7(2)3-8(17)16(24)30-12-9(4-28-31(25,26)27)29-15(11(12)23)22-6-21-10-13(18)19-5-20-14(10)22/h5-9,11-12,15,23H,3-4,17H2,1-2H3,(H2,18,19,20)(H2,25,26,27)/t8-,9+,11+,12+,15+/m0/s1
Topological polar surface area: 218.0
XLogP: -4.4
The molecule is a member of pyrroles, a member of ferrocenes and a member of maleimides. It derives from a maleimide. It derives from a hydride of a ferrocene.
IUPAC name: cyclopenta-1,3-diene;1-(2-cyclopentylethyl)pyrrole-2,5-dione;iron
SMILES: O=c1[cH-][cH-]c(=O)n1CCC1=C[CH-][CH-][CH-]1.[Fe].c1cc[cH-]c1
SELFIES: [O][=C][CH1-1][CH1-1][C][=Branch1][C][=O][N][Ring1][=Branch1][C][C][C][=C][CH1-1][CH1-1][CH1-1][Ring1][Branch1].[Fe].[C][C][=C][CH1-1][C][=Ring1][Branch1]
InChI: InChI=1S/C11H10NO2.C5H5.Fe/c13-10-5-6-11(14)12(10)8-7-9-3-1-2-4-9;1-2-4-5-3-1;/h1-6H,7-8H2;1-5H;/q-5;-1;
Topological polar surface area: 37.4
The molecule is a 3beta sterol that is 5alpha-androstane which is substituted by beta-hydroxy groups at positions 3 and 17 and by an alpha-hydroxy group at position 7. It has a role as a mammalian metabolite. It is a triol, a 7alpha-hydroxy steroid, a 3beta-sterol and a 17beta-hydroxy steroid. It derives from a 5alpha-androstane.
IUPAC name: (3S,5R,7R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,17-triol
SMILES: C[C@]12CC[C@H](O)C[C@@H]1C[C@@H](O)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12
SELFIES: [C][C@][C][C][C@H1][Branch1][C][O][C][C@@H1][Ring1][#Branch1][C][C@@H1][Branch1][C][O][C@@H1][C@@H1][Ring1][N][C][C][C@][Branch1][C][C][C@@H1][Branch1][C][O][C][C][C@@H1][Ring1][O][Ring1][#Branch1]
InChI: InChI=1S/C19H32O3/c1-18-7-5-12(20)9-11(18)10-15(21)17-13-3-4-16(22)19(13,2)8-6-14(17)18/h11-17,20-22H,3-10H2,1-2H3/t11-,12+,13+,14+,15-,16+,17+,18+,19+/m1/s1
Topological polar surface area: 60.7
XLogP: 2.8
The molecule is a member of the class of pyranoxanthones that is 3,4-dihydro-2H,12H-pyrano[2,3-a]xanthen-12-one substituted by hydroxy groups at positions 3, 5 and 10, geminal methyl groups at position 2 and a (2E)-3,7-dimethylocta-2,6-dien-1-yl group at position 6. It has been isolated from the stems of Cratoxylum cochinchinense. It has a role as a metabolite and a plant metabolite. It is a member of pyranoxanthones, a member of phenols and a secondary alcohol.
IUPAC name: (3S)-6-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,5,10-trihydroxy-2,2-dimethyl-3,4-dihydropyrano[2,3-a]xanthen-12-one
SMILES: CC(C)=CCC/C(C)=C/Cc1c(O)c2c(c3c(=O)c4cc(O)ccc4oc13)OC(C)(C)[C@@H](O)C2
SELFIES: [C][C][Branch1][C][C][=C][C][C][/C][Branch1][C][C][=C][/C][C][=C][Branch1][C][O][C][=C][Branch2][Ring1][#Branch1][C][C][=Branch1][C][=O][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][O][C][Ring1][P][=Ring1][N][O][C][Branch1][C][C][Branch1][C][C][C@@H1][Branch1][C][O][C][Ring2][Ring1][Branch1]
InChI: InChI=1S/C28H32O6/c1-15(2)7-6-8-16(3)9-11-18-24(31)20-14-22(30)28(4,5)34-27(20)23-25(32)19-13-17(29)10-12-21(19)33-26(18)23/h7,9-10,12-13,22,29-31H,6,8,11,14H2,1-5H3/b16-9+/t22-/m0/s1
Topological polar surface area: 96.2
XLogP: 6.0
The molecule is an L-polyhomomethionine in which there are eight methylene groups between the alpha-carbon and sulfur atoms. It is a L-polyhomomethionine and a hexahomomethionine. It is a tautomer of a hexahomomethionine zwitterion.
IUPAC name: (2S)-2-amino-10-methylsulfanyldecanoic acid
SMILES: CSCCCCCCCC[C@H](N)C(=O)O
SELFIES: [C][S][C][C][C][C][C][C][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C11H23NO2S/c1-15-9-7-5-3-2-4-6-8-10(12)11(13)14/h10H,2-9,12H2,1H3,(H,13,14)/t10-/m0/s1
Topological polar surface area: 88.6
XLogP: 0.4
The molecule is a lignin that is the diacetate ester of syringylresinol. It is a lignan, a dimethoxybenzene, an acetate ester and a syringaresinol.
IUPAC name: [4-[6-(4-acetyloxy-3,5-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2,6-dimethoxyphenyl] acetate
SMILES: COc1cc(C2OCC3C(c4cc(OC)c(OC(C)=O)c(OC)c4)OCC23)cc(OC)c1OC(C)=O
SELFIES: [C][O][C][=C][C][Branch2][Ring2][#Branch2][C][O][C][C][C][Branch2][Ring1][=Branch2][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][Branch1][Ring1][O][C][=C][Ring1][=C][O][C][C][Ring2][Ring1][=Branch1][Ring2][Ring1][Ring1][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][=C][O][C][Branch1][C][C][=O]
InChI: InChI=1S/C26H30O10/c1-13(27)35-25-19(29-3)7-15(8-20(25)30-4)23-17-11-34-24(18(17)12-33-23)16-9-21(31-5)26(36-14(2)28)22(10-16)32-6/h7-10,17-18,23-24H,11-12H2,1-6H3
Topological polar surface area: 108.0
XLogP: 2.4
The molecule is an organobromine compound that is fluoranthene in which the hydrogens at positions 7 and 10 are substituted by 4-bromophenyl groups, while those at positions 8 and 9 are substituted by phenyl groups. It derives from a hydride of a fluoranthene.
IUPAC name: 7,10-bis(4-bromophenyl)-8,9-diphenylfluoranthene
SMILES: Brc1ccc(-c2c(-c3ccccc3)c(-c3ccccc3)c(-c3ccc(Br)cc3)c3c2-c2cccc4cccc-3c24)cc1
SELFIES: [Br][C][=C][C][=C][Branch2][Branch1][O][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Branch1][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][=Branch2][C][=C][C][=C][C][=C][C][=C][C][Ring1][O][=C][Ring1][#Branch2][Ring1][=Branch1][C][=C][Ring2][Ring2][=Branch2]
InChI: InChI=1S/C40H24Br2/c41-30-21-17-28(18-22-30)37-35(26-9-3-1-4-10-26)36(27-11-5-2-6-12-27)38(29-19-23-31(42)24-20-29)40-33-16-8-14-25-13-7-15-32(34(25)33)39(37)40/h1-24H
Topological polar surface area: 0.0
XLogP: 12.4
The molecule is an organic cation obtained by protonation of the secondary amino function of panobinostat. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a panobinostat.
IUPAC name: [4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl-[2-(2-methyl-1H-indol-3-yl)ethyl]azanium
SMILES: Cc1[nH]c2ccccc2c1CC[NH2+]Cc1ccc(/C=C/C(O)=NO)cc1
SELFIES: [C][C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][C][C][NH2+1][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)/p+1/b11-10+
Topological polar surface area: 81.7
XLogP: 3.0
The molecule is a molecule whose structure comprises two phenyl rings linked by a N=N double bond; the parent compound of the azobenzene class of compounds.
IUPAC name: diphenyldiazene
SMILES: c1ccc(N=Nc2ccccc2)cc1
SELFIES: [C][=C][C][=C][Branch1][O][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=C]
InChI: InChI=1S/C12H10N2/c1-3-7-11(8-4-1)13-14-12-9-5-2-6-10-12/h1-10H
Topological polar surface area: 24.7
XLogP: 3.8
The molecule is a C16 fatty acid having a (Z)-double bond at the 7-position; marker of early life stage mortality in trout and of physiologically active autotrophic bacteria in complex microbial communities. It is a conjugate acid of a (7Z)-hexadecenoate.
IUPAC name: (Z)-hexadec-7-enoic acid
SMILES: CCCCCCCC/C=C\CCCCCC(=O)O
SELFIES: [C][C][C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h9-10H,2-8,11-15H2,1H3,(H,17,18)/b10-9-
Topological polar surface area: 37.3
XLogP: 6.4
The molecule is a member of the class of ribonates that is the conjugate base of 2-deoxy-D-ribonic acid. It has a role as a human metabolite. It is a conjugate base of a 2-deoxy-D-ribonic acid.
IUPAC name: (3S,4R)-3,4,5-trihydroxypentanoate
SMILES: O=C([O-])C[C@H](O)[C@H](O)CO
SELFIES: [O][=C][Branch1][C][O-1][C][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O]
InChI: InChI=1S/C5H10O5/c6-2-4(8)3(7)1-5(9)10/h3-4,6-8H,1-2H2,(H,9,10)/p-1/t3-,4+/m0/s1
Topological polar surface area: 101.0
XLogP: -1.5
The molecule is a 1,2-diacyl-sn-glycerol in which the 1- and 2-acyl groups are specified as oleoyl and palmitoyl respectively. It is a 1,2-diacyl-sn-glycerol and a 1-oleoyl-2-palmitoylglycerol.
IUPAC name: [(2S)-2-hexadecanoyloxy-3-hydroxypropyl] (Z)-octadec-9-enoate
SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCCCC
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@H1][Branch1][Ring1][C][O][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C37H70O5/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-36(39)41-34-35(33-38)42-37(40)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h17-18,35,38H,3-16,19-34H2,1-2H3/b18-17-/t35-/m0/s1
Topological polar surface area: 72.8
XLogP: 14.2
The molecule is a pyrimidine 2'-deoxyribonucleoside that is 2'-deoxyuridine in which the hydrogen at position 5 has been replaced by a 2-aminoethyl group. It is a thymidine hypermodification replacing 30% of thymidine in the DNA of the Pseudomonas phage M6. It is a pyrimidine 2'-deoxyribonucleoside and a primary amino compound. It derives from a 2'-deoxyuridine.
IUPAC name: 5-(2-aminoethyl)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
SMILES: NCCc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)nc1O
SELFIES: [N][C][C][C][=C][N][Branch1][#C][C@H1][C][C@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][Ring1][Branch2][C][=Branch1][C][=O][N][=C][Ring1][#C][O]
InChI: InChI=1S/C11H17N3O5/c12-2-1-6-4-14(11(18)13-10(6)17)9-3-7(16)8(5-15)19-9/h4,7-9,15-16H,1-3,5,12H2,(H,13,17,18)/t7-,8+,9+/m0/s1
Topological polar surface area: 125.0
XLogP: -2.2
The molecule is a ginsenoside found in Panax ginseng that is dammarane which is substituted by hydroxy groups at the 3beta, 12beta and 20 pro-S positions and in which the hydroxy group at position 20 has been converted to the corresponding beta-D-xylopyranosyl-beta-D-glucopyranoside. It has a role as an antineoplastic agent and a plant metabolite. It is a ginsenoside, a tetracyclic triterpenoid, a beta-D-glucoside, a disaccharide derivative and a 3beta-hydroxy-4,4-dimethylsteroid. It derives from a (20S)-protopanaxadiol. It derives from a hydride of a dammarane.
IUPAC name: (2S,3R,4S,5S,6R)-2-[(2S)-2-[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-3,12-dihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-en-2-yl]oxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol
SMILES: CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@]12C
SELFIES: [C][C][Branch1][C][C][=C][C][C][C@][Branch1][C][C][Branch2][Ring2][=Branch1][O][C@@H1][O][C@H1][Branch2][Ring1][C][C][O][C@@H1][O][C][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][Ring1][O][C@H1][C][C][C@][Branch1][C][C][C@@H1][Ring1][=Branch1][C@H1][Branch1][C][O][C][C@@H1][C@@][Branch1][C][C][C][C][C@H1][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][C@@H1][Ring1][#Branch2][C][C][C@][Ring1][=C][Ring2][Ring1][Ring2][C]
InChI: InChI=1S/C41H70O12/c1-21(2)10-9-14-41(8,53-36-34(49)32(47)31(46)25(52-36)20-51-35-33(48)30(45)24(43)19-50-35)22-11-16-40(7)29(22)23(42)18-27-38(5)15-13-28(44)37(3,4)26(38)12-17-39(27,40)6/h10,22-36,42-49H,9,11-20H2,1-8H3/t22-,23+,24+,25+,26-,27+,28-,29-,30-,31+,32-,33+,34+,35-,36-,38-,39+,40+,41-/m0/s1
Topological polar surface area: 199.0
XLogP: 3.5
The molecule is a pyrimidine 2',3'-dideoxyribonucleoside compound having a 3'-azido substituent and thymine as the nucleobase. It has a role as an antiviral drug, an antimetabolite and a HIV-1 reverse transcriptase inhibitor. It is a pyrimidine 2',3'-dideoxyribonucleoside and an azide.
IUPAC name: 1-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
SMILES: Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)nc1O
SELFIES: [C][C][=C][N][Branch1][P][C@H1][C][C@H1][Branch1][Ring2][N][=N+1][=N-1][C@@H1][Branch1][Ring1][C][O][O][Ring1][#Branch2][C][=Branch1][C][=O][N][=C][Ring1][P][O]
InChI: InChI=1S/C10H13N5O4/c1-5-3-15(10(18)12-9(5)17)8-2-6(13-14-11)7(4-16)19-8/h3,6-8,16H,2,4H2,1H3,(H,12,17,18)/t6-,7+,8+/m0/s1
Topological polar surface area: 93.2
XLogP: 0.0
The molecule is an aromatic ketone in which the two substituents attached to the carbonyl group are 2-formamidophenyl and thiazol-2-yl. It has a role as a metabolite. It is a member of 1,3-thiazoles and an aromatic ketone. It derives from a 2-formylphenylformamide.
IUPAC name: N-[2-(1,3-thiazole-2-carbonyl)phenyl]formamide
SMILES: O=C(c1nccs1)c1ccccc1N=CO
SELFIES: [O][=C][Branch1][Branch2][C][=N][C][=C][S][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][O]
InChI: InChI=1S/C11H8N2O2S/c14-7-13-9-4-2-1-3-8(9)10(15)11-12-5-6-16-11/h1-7H,(H,13,14)
Topological polar surface area: 87.3
XLogP: 2.4