Mrv1652305152106122D
24 25 0 0 1 0 999 V2000
1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -2.4750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1434 -3.7125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7145 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -3.7125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0000 -4.1250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4289 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -6.1875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -7.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -2.0625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -4.5375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -3.3000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -4.5375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8 1 1 1 0 0 0
8 3 1 0 0 0 0
8 4 1 0 0 0 0
9 2 1 6 0 0 0
9 3 1 0 0 0 0
10 5 1 0 0 0 0
10 6 1 0 0 0 0
10 7 1 0 0 0 0
11 4 1 0 0 0 0
12 5 1 0 0 0 0
11 12 1 1 0 0 0
13 6 1 0 0 0 0
14 7 1 0 0 0 0
15 9 1 0 0 0 0
15 11 1 0 0 0 0
16 13 2 0 0 0 0
16 14 1 0 0 0 0
12 17 1 6 0 0 0
18 13 1 0 0 0 0
19 14 2 0 0 0 0
20 15 2 0 0 0 0
8 21 1 6 0 0 0
9 22 1 1 0 0 0
11 23 1 6 0 0 0
12 24 1 6 0 0 0
M END
> <DATABASE_ID>
MMDBc0012752
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@@](O)(CC1CC(O)=NC(=O)C1)[C@@]1([H])C[C@@]([H])(C)C[C@]([H])(C)C1=O
> <INCHI_IDENTIFIER>
InChI=1S/C15H23NO4/c1-8-3-9(2)15(20)11(4-8)12(17)5-10-6-13(18)16-14(19)7-10/h8-12,17H,3-7H2,1-2H3,(H,16,18,19)/t8-,9-,11+,12+/m0/s1
> <INCHI_KEY>
YPHMISFOHDHNIV-GAIPPQHRSA-N
> <FORMULA>
C15H23NO4
> <MOLECULAR_WEIGHT>
281.352
> <EXACT_MASS>
281.162708225
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_ATOM_COUNT>
43
> <JCHEM_AVERAGE_POLARIZABILITY>
30.086549493092594
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
4-[(2R)-2-[(1R,3S,5S)-3,5-dimethyl-2-oxocyclohexyl]-2-hydroxyethyl]-6-hydroxy-2,3,4,5-tetrahydropyridin-2-one
> <ALOGPS_LOGP>
1.29
> <JCHEM_LOGP>
1.2722659526666675
> <ALOGPS_LOGS>
-2.46
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
14.768164487670486
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.547157096221859
> <JCHEM_PKA_STRONGEST_BASIC>
-2.900790749431505
> <JCHEM_POLAR_SURFACE_AREA>
86.96000000000001
> <JCHEM_REFRACTIVITY>
73.411
> <JCHEM_ROTATABLE_BOND_COUNT>
3
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
9.68e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
4-[(2R)-2-[(1R,3S,5S)-3,5-dimethyl-2-oxocyclohexyl]-2-hydroxyethyl]-6-hydroxy-4,5-dihydro-3H-pyridin-2-one
> <JCHEM_VEBER_RULE>
0
$$$$