2405
  -OEChem-12311811273D

 54 54  0     1  0  0  0  0  0999 V2000
    3.2498    1.3404   -0.3472 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9414    0.6481   -0.2638 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9816    1.3890    0.2464 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8396   -0.6608   -0.1720 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5540   -2.0133    0.6994 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5470   -1.2965   -0.0892 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0016   -0.0048    0.5945 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0975   -3.2073    0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8554    0.9615    0.8849 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0986   -3.9569    0.8770 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4756   -2.8304   -1.3404 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9119    1.6298   -0.3119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8061    2.2169   -0.2409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2631    2.5314   -0.2027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4848   -1.8672    0.2110 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1267    1.3967   -1.4360 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3501    2.1539    0.8475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3790    1.6407    0.2995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0909    0.3835    0.7606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2362    1.6913   -1.4004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0130    2.4483    0.8831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1294   -2.9627   -0.7827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9859   -1.6315    0.2819 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4247   -1.9319   -0.2656 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1744   -1.0128   -1.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5178   -0.2376    1.5334 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9452   -3.8809   -0.1790 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9508   -2.2662    1.6039 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2562    1.8683    1.3533 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1521    0.4797    1.5749 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2140   -3.3459    1.0898 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7615   -4.8747    0.3830 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5498   -4.2439    1.8334 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2252   -2.5572   -2.0894 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7588   -2.0071   -1.2414 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9294   -3.6843   -1.7585 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6857    0.0374   -0.4012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4502    3.3781    0.4697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6128    2.8244   -1.2008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1145   -2.1762    1.1967 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5665    0.9854   -2.3401 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9371    2.3783    1.7329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7170    0.0837    1.7463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1543    0.6275    0.8251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5825    2.4622    0.9952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7294    1.9174   -0.7018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8439    1.5040   -2.2817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4448    2.8621    1.7906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4580   -2.6945   -1.7928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0432   -3.0960   -0.8306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5865   -3.9176   -0.5065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3450   -1.0576   -0.5793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2737   -1.0919    1.1899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5274   -2.5835    0.3107 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 37  1  0  0  0  0
  3 14  1  0  0  0  0
  3 18  1  0  0  0  0
  4 15  1  0  0  0  0
  4 19  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 28  1  0  0  0  0
  6  7  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7  9  1  0  0  0  0
  7 26  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 27  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 16  2  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 13 20  2  0  0  0  0
 13 21  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 22  1  0  0  0  0
 15 23  1  0  0  0  0
 15 40  1  0  0  0  0
 16 20  1  0  0  0  0
 16 41  1  0  0  0  0
 17 21  2  0  0  0  0
 17 42  1  0  0  0  0
 18 19  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 20 47  1  0  0  0  0
 21 48  1  0  0  0  0
 22 49  1  0  0  0  0
 22 50  1  0  0  0  0
 22 51  1  0  0  0  0
 23 52  1  0  0  0  0
 23 53  1  0  0  0  0
 23 54  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00612

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H31NO4/c1-14(2)19-11-17(20)13-23-18-7-5-16(6-8-18)12-21-9-10-22-15(3)4/h5-8,14-15,17,19-20H,9-13H2,1-4H3

> <INCHI_KEY>
VHYCDWMUTMEGQY-UHFFFAOYSA-N

> <FORMULA>
C18H31NO4

> <MOLECULAR_WEIGHT>
325.443

> <EXACT_MASS>
325.225308485

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
38.49740221234493

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[(propan-2-yl)amino]-3-(4-{[2-(propan-2-yloxy)ethoxy]methyl}phenoxy)propan-2-ol

> <ALOGPS_LOGP>
2.30

> <JCHEM_LOGP>
2.1964033799999996

> <ALOGPS_LOGS>
-3.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.087971415762247

> <JCHEM_PKA_STRONGEST_BASIC>
9.666166605708405

> <JCHEM_POLAR_SURFACE_AREA>
59.95

> <JCHEM_REFRACTIVITY>
92.15350000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.07e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bisoprolol

> <JCHEM_VEBER_RULE>
0

$$$$