53855778
  -OEChem-05091917103D

 42 42  0     1  0  0  0  0  0999 V2000
   -1.4809   -1.7296   -0.3686 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1836   -2.3459   -0.5861 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7524   -1.0182   -0.4981 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8858    1.6417   -0.7762 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3914    1.1061    0.4942 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4911    2.0374    1.0085 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7443   -1.3414    0.3327 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8561    0.0199   -0.3579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4555    2.3815   -0.2063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3232   -1.6783    0.7787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2589    2.5323   -1.1414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5028    3.5176    0.8105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1708   -1.3752   -0.1862 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4975   -0.6516    0.1862 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9237   -0.2643    0.3848 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4446   -1.5908    1.0469 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5477   -0.7978   -1.2330 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7787   -1.2289    1.2331 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8819   -0.4359   -1.0468 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1640    1.2215    0.1249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4144   -1.3762    1.1992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2980   -0.0195   -1.3004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9056    0.1774   -0.6401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3787    2.4507   -0.7964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9729    1.1348    1.3316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3153   -2.6713    1.2439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9959   -0.9334    1.5140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6110    3.5243    1.4476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3820    3.4322    1.4591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3119    2.4313   -0.5986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2663    1.7930   -1.9480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2645    3.5211   -1.6135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5596    4.4876    0.3047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5626   -2.3552   -1.3346 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2532   -0.4847    1.4076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0689   -2.0656    1.8777 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0726   -0.6268   -2.1951 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2467   -1.4088    2.1973 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4280    0.0103   -1.8738 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6767   -0.8350   -0.2572 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9088    1.6704    1.7544 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5652    3.0472    0.9445 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 13  1  0  0  0  0
  2  7  1  0  0  0  0
  2 34  1  0  0  0  0
  3 15  1  0  0  0  0
  3 40  1  0  0  0  0
  4 20  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 25  1  0  0  0  0
  6 20  1  0  0  0  0
  6 41  1  0  0  0  0
  6 42  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 24  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 33  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  2  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 35  1  0  0  0  0
 16 18  1  0  0  0  0
 16 36  1  0  0  0  0
 17 19  2  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 19 39  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02486

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(C)NCC(O)COC1=CC=C(C=C1)C(O)C(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H22N2O4/c1-9(2)16-7-11(17)8-20-12-5-3-10(4-6-12)13(18)14(15)19/h3-6,9,11,13,16-18H,7-8H2,1-2H3,(H2,15,19)

> <INCHI_KEY>
GSZUNNBDULASMA-UHFFFAOYSA-N

> <FORMULA>
C14H22N2O4

> <MOLECULAR_WEIGHT>
282.34

> <EXACT_MASS>
282.157957196

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
30.808589680176837

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-hydroxy-2-(4-{2-hydroxy-3-[(propan-2-yl)amino]propoxy}phenyl)acetamide

> <ALOGPS_LOGP>
-0.20

> <JCHEM_LOGP>
-0.2901336123333333

> <ALOGPS_LOGS>
-1.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.090035626331112

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.465072670820005

> <JCHEM_PKA_STRONGEST_BASIC>
9.665492346604841

> <JCHEM_POLAR_SURFACE_AREA>
104.81

> <JCHEM_REFRACTIVITY>
74.8435

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.29e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hydroxyatenolol

> <JCHEM_VEBER_RULE>
0

$$$$