4946
  -OEChem-12301821053D

 40 41  0     1  0  0  0  0  0999 V2000
    0.3581    1.4556    0.6931 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7841    2.1026    1.9563 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0013   -0.4295   -0.7358 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7506    1.6406    0.6030 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9583    0.1243    0.6107 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2559   -1.8633   -0.7016 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4257    2.0654   -0.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2867   -2.4291   -2.1186 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1840   -2.5496    0.1392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7847    1.1880   -0.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6137    0.1069    0.3355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7871   -0.1304   -0.4193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1076    2.0229   -1.0758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3042   -0.7438    1.4092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0970    0.7205   -1.4929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2617    1.7898   -1.8178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6163   -1.2112   -0.0783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1393   -1.8132    1.7338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2932   -2.0465    0.9914 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5802    2.1250    0.0742 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1552   -0.3051    1.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8939   -0.0928    1.1433 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2372   -2.0562   -0.2494 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7259    0.0381   -1.2797 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4376    1.7758   -1.0846 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3154    3.1533    0.0541 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5019   -3.5030   -2.1036 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3272   -2.2850   -2.6281 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0646   -1.9438   -2.7185 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3198   -2.3858    1.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2295   -3.6358   -0.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1742   -2.2320   -0.1449 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6876    3.0701    1.9380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5116    2.8889   -1.3476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4099   -0.5899    2.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9948    0.5582   -2.0856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5177    2.4448   -2.6457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5233   -1.4125   -0.6446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8882   -2.4642    2.5662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9428   -2.8792    1.2446 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 10  1  0  0  0  0
  2  4  1  0  0  0  0
  2 33  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 24  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 20  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 23  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  2  0  0  0  0
 11 12  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 12 17  2  0  0  0  0
 13 16  1  0  0  0  0
 13 34  1  0  0  0  0
 14 18  1  0  0  0  0
 14 35  1  0  0  0  0
 15 16  2  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 19  1  0  0  0  0
 17 38  1  0  0  0  0
 18 19  2  0  0  0  0
 18 39  1  0  0  0  0
 19 40  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00571

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(C)NCC(O)COC1=CC=CC2=C1C=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C16H21NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3

> <INCHI_KEY>
AQHHHDLHHXJYJD-UHFFFAOYSA-N

> <FORMULA>
C16H21NO2

> <MOLECULAR_WEIGHT>
259.3434

> <EXACT_MASS>
259.157228921

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
29.98376793487401

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(naphthalen-1-yloxy)-3-[(propan-2-yl)amino]propan-2-ol

> <ALOGPS_LOGP>
3.03

> <JCHEM_LOGP>
2.5836959293333335

> <ALOGPS_LOGS>
-3.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.087930079742037

> <JCHEM_PKA_STRONGEST_BASIC>
9.666166403559243

> <JCHEM_POLAR_SURFACE_AREA>
41.49

> <JCHEM_REFRACTIVITY>
76.82570000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.94e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
propranolol

> <JCHEM_VEBER_RULE>
0

$$$$