9943534
  -OEChem-04282218543D

 36 36  0     1  0  0  0  0  0999 V2000
    4.4268   -0.6032    1.3061 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0748    2.2734    1.2320 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0544   -0.0752   -0.8383 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4725   -0.9523    0.2602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6230    1.2145   -0.3263 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4772    1.0122    0.6906 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5475   -1.9112   -0.2625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2529   -1.7433    0.7445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0368   -0.1013    1.4040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2059    2.0796   -1.5171 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7610    0.3783    0.0935 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8811    0.2066    0.8876 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7450   -0.0162   -1.2328 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0217   -0.3784    0.3380 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8855   -0.6012   -1.7825 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0239   -0.7823   -0.9971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4393    1.7833    0.1355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8326    0.0729   -1.4812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6927    0.4720    1.5981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1657   -2.5270   -1.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8926   -2.5903    0.5257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4259   -1.3686   -0.6319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6760   -1.3587    1.5825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5929   -2.0460   -0.0746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6122   -2.7027    1.1476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9158    0.4641    1.0619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4410   -0.7935    2.1585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4397    0.5797    2.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8320    2.9825   -1.5294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1755    2.4468   -1.4753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3812    1.6152   -2.4952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8582    2.6799    1.6405 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8746    0.5169    1.9294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0629    0.0462   -1.9396 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8885   -0.9206   -2.8209 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9052   -1.2407   -1.4387 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>
DBMET03473

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/NDPTTXIBLSWNSF-SKDRFNHKSA-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+/m1/s1

> <INCHI_KEY>
NDPTTXIBLSWNSF-SKDRFNHKSA-N

> <FORMULA>
C13H20ClNO

> <MOLECULAR_WEIGHT>
241.76

> <EXACT_MASS>
241.123342

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0001305751797909

> <JCHEM_AVERAGE_POLARIZABILITY>
27.004201039213967

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <JCHEM_VEBER_RULE>
1

$$$$