72014
  -OEChem-10061700293D

 50 51  0     1  0  0  0  0  0999 V2000
    3.7123    2.7585    2.3924 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7609    0.4047    0.9130 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0210   -0.3502   -1.8346 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4995   -1.9440    2.6158 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2367    2.5182   -0.3506 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1487    1.9680   -1.7828 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9915   -1.6847   -0.0181 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2820    2.7548    1.0282 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7625    2.5726    1.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2016    2.2881   -0.3432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7340    2.2226   -1.7672 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0337    1.6532    0.2843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1998    0.7070   -1.8203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6835    0.6840   -1.8156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8111    0.0006   -0.6393 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3473   -0.7030    0.3616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1095   -1.3598   -0.7174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0801    0.7076    0.5327 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5795   -1.7602   -0.1270 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7394   -0.7625    0.2940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6770   -2.0132    0.3764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6476    0.0541    1.6266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9461   -1.3063    1.5484 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2038   -2.8766   -0.6834 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3636   -1.8790   -0.2626 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5959   -2.9359   -0.7511 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1504   -1.7186   -0.0668 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5400    3.7291    0.5964 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3026    3.4000    1.5629 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5014    1.6592    1.5569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7167    3.0893    0.2018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4289    1.3461    0.1713 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4486    3.3880   -0.8383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5714    3.1737   -2.2865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2235    1.4356   -2.3345 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7455    1.6152   -0.7726 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1064    1.8703    0.3442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7691    2.7715   -1.7543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5296    0.2321   -2.7534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5849    1.7329   -1.8686 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6732    2.9075    2.3959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9031   -1.9218   -1.6244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8501    1.7673    0.6057 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3576    0.0397    0.6868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9068   -3.0731    0.3098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8518    0.6160    2.5341 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6200   -3.7094   -1.0686 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4475   -1.9275   -0.3111 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0821   -3.8057   -1.1832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6164   -1.3044    3.3391 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 41  1  0  0  0  0
  2 12  1  0  0  0  0
  2 16  1  0  0  0  0
  3 14  2  0  0  0  0
  4 23  1  0  0  0  0
  4 50  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 33  1  0  0  0  0
  6 11  1  0  0  0  0
  6 14  1  0  0  0  0
  6 38  1  0  0  0  0
  7 27  3  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 11  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  2  0  0  0  0
 17 21  1  0  0  0  0
 17 42  1  0  0  0  0
 18 22  2  0  0  0  0
 18 43  1  0  0  0  0
 19 24  2  0  0  0  0
 19 27  1  0  0  0  0
 20 25  1  0  0  0  0
 20 44  1  0  0  0  0
 21 23  2  0  0  0  0
 21 45  1  0  0  0  0
 22 23  1  0  0  0  0
 22 46  1  0  0  0  0
 24 26  1  0  0  0  0
 24 47  1  0  0  0  0
 25 26  2  0  0  0  0
 25 48  1  0  0  0  0
 26 49  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13757

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC(CNCCNC(=O)CC1=CC=C(O)C=C1)COC1=CC=CC=C1C#N

> <INCHI_IDENTIFIER>
InChI=1S/C20H23N3O4/c21-12-16-3-1-2-4-19(16)27-14-18(25)13-22-9-10-23-20(26)11-15-5-7-17(24)8-6-15/h1-8,18,22,24-25H,9-11,13-14H2,(H,23,26)

> <INCHI_KEY>
YARKMNAWFIMDKV-UHFFFAOYSA-N

> <FORMULA>
C20H23N3O4

> <MOLECULAR_WEIGHT>
369.421

> <EXACT_MASS>
369.168856233

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
39.49740123008709

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(2-{[3-(2-cyanophenoxy)-2-hydroxypropyl]amino}ethyl)-2-(4-hydroxyphenyl)acetamide

> <ALOGPS_LOGP>
0.87

> <JCHEM_LOGP>
0.9069390249425807

> <ALOGPS_LOGS>
-3.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.05549679788922

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.575379546851453

> <JCHEM_PKA_STRONGEST_BASIC>
8.71343152794092

> <JCHEM_POLAR_SURFACE_AREA>
114.61000000000001

> <JCHEM_REFRACTIVITY>
101.0261

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.13e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
epanolol

> <JCHEM_VEBER_RULE>
0

$$$$