Mrv1572004251603232D          

 18 17  0  0  0  0            999 V2000
   -1.3480    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -0.3020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10  1  1  0  0  0  0
 10  2  1  0  0  0  0
 11  3  1  0  0  0  0
 11  4  1  0  0  0  0
 12  5  1  0  0  0  0
 12  6  1  0  0  0  0
 14  7  1  0  0  0  0
 14  8  1  0  0  0  0
 14  9  1  0  0  0  0
 15 10  1  0  0  0  0
 15 11  1  0  0  0  0
 15 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 13  2  0  0  0  0
 16 14  1  4  0  0  0
 17  9  1  0  0  0  0
 18 13  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM006866

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)C(C(C)C)(C(C)C)C(O)=NC(C)(C)CO

> <INCHI_IDENTIFIER>
InChI=1S/C15H31NO2/c1-10(2)15(11(3)4,12(5)6)13(18)16-14(7,8)9-17/h10-12,17H,9H2,1-8H3,(H,16,18)

> <INCHI_KEY>
GZJLOYCAYZLBKN-UHFFFAOYSA-N

> <FORMULA>
C15H31NO2

> <MOLECULAR_WEIGHT>
257.418

> <EXACT_MASS>
257.235479242

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
30.903926239551925

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(1-hydroxy-2-methylpropan-2-yl)-3-methyl-2,2-bis(propan-2-yl)butanimidic acid

> <ALOGPS_LOGP>
3.53

> <JCHEM_LOGP>
4.014341257

> <ALOGPS_LOGS>
-3.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.775496332241723

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.092562613590288

> <JCHEM_PKA_STRONGEST_BASIC>
3.9069066624463624

> <JCHEM_POLAR_SURFACE_AREA>
52.82000000000001

> <JCHEM_REFRACTIVITY>
76.3848

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.42e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(1-hydroxy-2-methylpropan-2-yl)-2,2-diisopropyl-3-methylbutanimidic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
N-(1,1-DIMETHYL-2-HYDROXYETHYL)-2,2-DIETHYLBUTANAMIDE

> <CAS>
51115-77-6

$$$$