9899562
  -OEChem-04292212463D

 36 36  0     1  0  0  0  0  0999 V2000
   -3.3405   -1.8088    1.8680 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3302    2.6250    0.9335 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6070   -0.1610   -0.6107 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7172   -0.9982   -0.1939 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2832    0.8785    0.3917 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0253    1.6562   -0.0568 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0269   -0.4047   -0.7255 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7561   -1.0528    1.3369 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5269   -2.4106   -0.7589 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5082    1.7815    0.5481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1902    0.7785   -0.2654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6411   -0.0111    0.7779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8250    0.7872   -1.4950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7624   -0.8179    0.5852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9463   -0.0197   -1.6877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4151   -0.8222   -0.6475 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0265    0.4769    1.3764 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7716    0.2567   -1.5252 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2446    2.2084   -0.9805 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4290    0.4560   -0.1952 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8216   -1.1605   -0.6650 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9465   -0.1388   -1.7869 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8136   -1.4371    1.7508 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0673   -0.1923    1.9210 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4982   -1.8141    1.6223 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4967   -2.3997   -1.8548 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3439   -3.0760   -0.4572 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5899   -2.8573   -0.4054 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3558    1.4354    1.1308 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8679    2.1344   -0.4268 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2145    2.6933    1.0831 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2495    3.3962    0.8164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1446   -0.0023    1.7441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4698    1.4075   -2.3126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4544   -0.0231   -2.6476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2899   -1.4460   -0.8121 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2  6  1  0  0  0  0
  2 32  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 18  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  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 17  1  0  0  0  0
  6 11  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 33  1  0  0  0  0
 13 15  2  0  0  0  0
 13 34  1  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
 15 35  1  0  0  0  0
 16 36  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03479

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
C[C@H](NC(C)(C)C)[C@H](O)C1=CC(Cl)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H20ClNO/c1-9(15-13(2,3)4)12(16)10-6-5-7-11(14)8-10/h5-9,12,15-16H,1-4H3/t9-,12-/m0/s1

> <INCHI_KEY>
NDPTTXIBLSWNSF-CABZTGNLSA-N

> <FORMULA>
C13H20ClNO

> <MOLECULAR_WEIGHT>
241.76

> <EXACT_MASS>
241.123342

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9980709175829183

> <JCHEM_AVERAGE_POLARIZABILITY>
26.54072561154102

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,2S)-2-(tert-butylamino)-1-(3-chlorophenyl)propan-1-ol

> <ALOGPS_LOGP>
3.19

> <JCHEM_LOGP>
2.975839052333334

> <ALOGPS_LOGS>
-3.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.806869891919014

> <JCHEM_PKA_STRONGEST_BASIC>
9.71384586074184

> <JCHEM_POLAR_SURFACE_AREA>
32.26

> <JCHEM_REFRACTIVITY>
68.2977

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.18e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S)-2-(tert-butylamino)-1-(3-chlorophenyl)propan-1-ol

> <JCHEM_VEBER_RULE>
1

$$$$