98586
  -OEChem-09142218083D

 17 16  0     0  0  0  0  0  0999 V2000
    1.9304   -0.0020   -0.0556 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7608   -0.1226   -0.9008 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3821    0.0023    0.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6595    0.1398   -0.8254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4546   -1.2584    0.8778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1950    1.2408    0.8941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6291    1.0337   -1.4594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8051   -0.7280   -1.4794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5436    0.2205   -0.1827 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4298   -1.3782    1.5140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5477   -2.1616    0.2631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3267   -1.2229    1.5412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0265    2.1428    0.2937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0950    1.4196    1.4951 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6354    1.1437    1.6026 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8501    0.7176   -1.4713 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4251   -0.7843   -0.3531 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 17  1  0  0  0  0
  2  3  1  0  0  0  0
  2 16  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16957

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/XWESXZZECGOXDQ-UHFFFAOYSA-N/SDF?record_type=3d

> <SMILES>
CC(C)(C)NO

> <INCHI_IDENTIFIER>
InChI=1S/C4H11NO/c1-4(2,3)5-6/h5-6H,1-3H3

> <INCHI_KEY>
XWESXZZECGOXDQ-UHFFFAOYSA-N

> <FORMULA>
C4H11NO

> <MOLECULAR_WEIGHT>
89.138

> <EXACT_MASS>
89.084063978

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.01563478456373239

> <JCHEM_AVERAGE_POLARIZABILITY>
10.287466999517573

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-tert-butylhydroxylamine

> <ALOGPS_LOGP>
0.38

> <JCHEM_LOGP>
0.5371393336666668

> <ALOGPS_LOGS>
0.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.316015376530654

> <JCHEM_PKA_STRONGEST_BASIC>
5.200935775551759

> <JCHEM_POLAR_SURFACE_AREA>
32.26

> <JCHEM_REFRACTIVITY>
35.9818

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.90e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-cyclopropaneamido-N-[hydroxy(2H2)methyl]-4-{[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]amino}pyridazine-3-carboxamide

> <JCHEM_VEBER_RULE>
1

$$$$