9834682
  -OEChem-04292212203D

 36 36  0     1  0  0  0  0  0999 V2000
    3.7024   -2.5956    0.2015 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0899    0.8276    2.0792 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4217    0.5263    0.4790 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4658   -0.3239   -0.1025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1132    0.1451   -0.0248 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0248    1.0014    0.6611 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6168   -0.4404    0.9023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9619    0.3290   -1.3970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8846   -1.7109   -0.4011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1244    0.3159   -1.5450 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3853    0.6446    0.2415 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8295   -0.6563    0.4008 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1983    1.6280   -0.2942 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1282   -0.9843    0.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4971    1.2999   -0.6829 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9620   -0.0063   -0.5298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8613   -0.8834    0.2453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4245    0.4190    1.4929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2112    2.0647    0.4596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0411    0.5428    1.1380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4276   -1.0636    0.5075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2853   -0.8952    1.8435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4787   -0.0023   -2.3166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9207    1.4241   -1.3493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0214    0.0834   -1.5515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -2.1853    0.5131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7213   -2.3590   -0.7040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1617   -1.8732   -1.1950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5764   -0.4442   -2.1735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5123    1.3010   -1.8343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0898    0.3197   -1.9118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8807    1.2954    2.3959 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1921   -1.4197    0.8378 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8477    2.6481   -0.4194 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1464    2.0614   -1.1052 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9764   -0.2474   -0.8372 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>
DBMET03476

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/NDPTTXIBLSWNSF-JOYOIKCWSA-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-JOYOIKCWSA-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>
26.66852209727738

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,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>
1-[(2S,3S,4S,5R)-6-[(1S,2S)-2-(tert-butylamino)-1-(3-chlorophenyl)propoxy]-3,4,5-trimethyloxan-2-yl]ethanone

> <JCHEM_VEBER_RULE>
1

$$$$