9813542
  -OEChem-04292217043D

 36 36  0     1  0  0  0  0  0999 V2000
    4.5739    1.5027   -0.1625 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4138    1.1159   -1.4514 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5343    0.9178    0.4982 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2059   -0.2668   -0.0465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1490    0.6178    0.8183 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4251    0.0997   -0.4449 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6937   -0.1933    0.3130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0323   -0.2695   -1.5690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5796   -1.5293    0.5575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5093    1.8874    1.3829 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0171   -0.2917   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0023    0.6764   -0.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3182   -1.6084    0.0975 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3311    0.3162   -0.0640 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6469   -1.9687    0.3212 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6534   -1.0063    0.2404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0590   -0.1039    1.6391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0072    1.2280    1.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8051   -0.7729   -0.9476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1600    0.7087   -0.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2412   -1.0582   -0.0791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8446   -0.1782    1.3990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2999   -0.9617   -1.9863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8924    0.7314   -1.9899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9697   -0.6144   -2.0302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6586   -1.5228    1.6537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2065   -2.3818    0.2534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5855   -1.8694    0.2984 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4955    1.6950    1.7711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4459    2.6913    0.6418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0929    2.2707    2.2291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1836    1.6935   -1.3224 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7656    1.7116   -0.5183 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5523   -2.3737    0.1618 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8980   -2.9986    0.5574 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6845   -1.3016    0.4171 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>
DBMET03484

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/NDPTTXIBLSWNSF-BXKDBHETSA-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-BXKDBHETSA-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>
26.56134894535265

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,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>
4-[(1R,2S)-2-(tert-butylamino)-1-hydroxypropyl]-2-chlorophenol

> <JCHEM_VEBER_RULE>
1

$$$$