175540
  -OEChem-10061700223D

 41 41  0     1  0  0  0  0  0999 V2000
    1.1081    1.7830    0.3010 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8171    2.5110    0.1274 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6295   -1.9960   -0.4005 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0737   -1.0650   -0.4774 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8772   -1.5365   -0.2616 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5185    0.1326    0.2222 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2974    1.3994   -0.6077 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3467   -2.2600    0.3095 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8271    1.6658   -0.9229 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8037   -3.4841   -0.4209 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8453   -2.3941    0.5650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2095    1.4112    0.2784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8855    0.6536    0.2342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7998    0.8987    1.4287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9452    1.5482   -0.8937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1418    0.5186    1.4065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2872    1.1684   -0.9160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3202    0.2484    0.2103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5416   -1.2033   -0.1826 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5913    0.1074    0.4417 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0115    0.2254    1.1911 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8651    1.3406   -1.5433 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8243   -2.1970    1.2724 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5397   -1.1268   -1.3824 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7369    2.6162   -1.4621 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4508    0.8510   -1.5536 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7268   -3.3886   -0.5998 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9610   -4.3913    0.1725 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2965   -3.6269   -1.3893 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0740   -3.3909    0.9605 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4310   -2.2702   -0.3531 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2089   -1.6828    1.3131 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2927    2.5982    0.9419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2235    0.7908    2.3432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5264    1.9714   -1.8016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5957    0.1170    2.3087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8576    1.2825   -1.8341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8779    0.8860   -0.4878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7732    0.4093    1.1971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1669   -2.4759   -0.5128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6153   -0.8654   -0.0743 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 12  1  0  0  0  0
  2  7  1  0  0  0  0
  2 33  1  0  0  0  0
  3 19  2  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 24  1  0  0  0  0
  5 19  1  0  0  0  0
  5 40  1  0  0  0  0
  5 41  1  0  0  0  0
  6  7  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 23  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  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 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 16  1  0  0  0  0
 14 34  1  0  0  0  0
 15 17  2  0  0  0  0
 15 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 19  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13443

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(C)NC[C@H](O)COC1=CC=C(CC(N)=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H22N2O3/c1-10(2)16-8-12(17)9-19-13-5-3-11(4-6-13)7-14(15)18/h3-6,10,12,16-17H,7-9H2,1-2H3,(H2,15,18)/t12-/m0/s1

> <INCHI_KEY>
METKIMKYRPQLGS-LBPRGKRZSA-N

> <FORMULA>
C14H22N2O3

> <MOLECULAR_WEIGHT>
266.341

> <EXACT_MASS>
266.163042576

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
29.98894929525699

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.57

> <JCHEM_LOGP>
0.4250248483333329

> <ALOGPS_LOGS>
-2.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.950096479624762

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.078504032517476

> <JCHEM_PKA_STRONGEST_BASIC>
9.666166243081456

> <JCHEM_POLAR_SURFACE_AREA>
84.58

> <JCHEM_REFRACTIVITY>
73.50529999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.29e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(-)-atenolol

> <JCHEM_VEBER_RULE>
0

$$$$