71698
  -OEChem-10061700243D

 41 42  0     1  0  0  0  0  0999 V2000
    0.0885   -1.7566   -0.6361 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6019   -2.7016   -1.4637 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6512    0.2569    0.7615 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9559    1.7123   -0.0565 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4396   -2.0069   -0.2238 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7319   -0.5241   -0.4654 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9885    1.6522    0.5142 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0295   -2.2666    0.3016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5428    0.0027   -0.2963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1121   -1.3292   -0.1350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7778    0.3789    0.2364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9873    1.1559   -0.9180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8793    2.1906   -0.7540 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4127    1.7652   -0.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8235    2.4507    1.8033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9309   -2.2332    0.5515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6069   -0.5138    0.9248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1588   -1.8296    1.0725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8155    3.5961   -1.1947 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1656   -2.4276    0.4823 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0515   -0.1281   -1.2289 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7341   -0.4865   -0.9056 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2950    2.0768   -0.2225 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8985   -1.8099    1.2904 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8652   -3.3469    0.3889 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2794   -0.1373    1.4615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0385    1.2212   -1.4326 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7434    2.8104    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1251    1.1896    0.5800 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4947    1.4458   -1.0657 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7990    2.3731    2.1842 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0326    3.5122    1.6314 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5039    2.0971    2.5864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7662    2.2563    0.2069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6213   -3.2676    0.6793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5631   -0.2007    1.3304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7798   -2.5487    1.6005 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5237   -2.5818   -1.7493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8739    4.2742   -0.3373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8789    3.8024   -1.7228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6425    3.8269   -1.8741 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 10  1  0  0  0  0
  2  5  1  0  0  0  0
  2 38  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 26  1  0  0  0  0
  4 11  1  0  0  0  0
  4 13  1  0  0  0  0
  4 34  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 20  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 16  2  0  0  0  0
 11 17  1  0  0  0  0
 12 13  2  0  0  0  0
 12 27  1  0  0  0  0
 13 19  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 18  1  0  0  0  0
 16 35  1  0  0  0  0
 17 18  2  0  0  0  0
 17 36  1  0  0  0  0
 18 37  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13530

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(C)NCC(O)COC1=CC=CC2=C1C=C(C)N2

> <INCHI_IDENTIFIER>
InChI=1S/C15H22N2O2/c1-10(2)16-8-12(18)9-19-15-6-4-5-14-13(15)7-11(3)17-14/h4-7,10,12,16-18H,8-9H2,1-3H3

> <INCHI_KEY>
NXWGWUVGUSFQJC-UHFFFAOYSA-N

> <FORMULA>
C15H22N2O2

> <MOLECULAR_WEIGHT>
262.353

> <EXACT_MASS>
262.168127956

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
30.359123905301576

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[(2-methyl-1H-indol-4-yl)oxy]-3-[(propan-2-yl)amino]propan-2-ol

> <ALOGPS_LOGP>
2.29

> <JCHEM_LOGP>
1.892542488666667

> <ALOGPS_LOGS>
-2.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
16.809888356482713

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.087083068936558

> <JCHEM_PKA_STRONGEST_BASIC>
9.66616636902351

> <JCHEM_POLAR_SURFACE_AREA>
57.28

> <JCHEM_REFRACTIVITY>
76.6117

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.54e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
mepindolol

> <JCHEM_VEBER_RULE>
0

$$$$