Mrv1909 01072121282D          

 26 27  0  0  0  0            999 V2000
   -0.6977    0.6174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6989   -0.2105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0164   -0.6236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7333   -0.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4427   -0.6168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1556   -0.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8686   -0.6126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5817   -0.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2953   -0.6138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0078   -0.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0072    0.6230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2882    1.0340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5787    0.6195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4444   -1.4425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7304    0.6210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0146    1.0306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0120    1.8562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0162   -1.4492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7047   -1.8553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4219   -1.4425    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4230   -0.6168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1364   -1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8563   -1.4425    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5735   -1.8510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2906   -1.4382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0078   -1.8468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
  5 14  2  0  0  0  0
  4 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16  1  1  0  0  0  0
 16 17  1  0  0  0  0
  3 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01570

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCNC[C@H](O)COC1=C(C=C(O)C=C1)C(=O)CCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H27NO4/c1-2-12-22-14-18(24)15-26-21-11-9-17(23)13-19(21)20(25)10-8-16-6-4-3-5-7-16/h3-7,9,11,13,18,22-24H,2,8,10,12,14-15H2,1H3/t18-/m0/s1

> <INCHI_KEY>
LUTWDNUXHDYZRA-SFHVURJKSA-N

> <FORMULA>
C21H27NO4

> <MOLECULAR_WEIGHT>
357.45

> <EXACT_MASS>
357.194008353

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9946151118102452

> <JCHEM_AVERAGE_POLARIZABILITY>
40.77821528002478

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-{5-hydroxy-2-[(2S)-2-hydroxy-3-(propylamino)propoxy]phenyl}-3-phenylpropan-1-one

> <JCHEM_LOGP>
2.4103519023966635

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.08718906222308

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.221070693037515

> <JCHEM_PKA_STRONGEST_BASIC>
9.884890195278015

> <JCHEM_POLAR_SURFACE_AREA>
78.79

> <JCHEM_REFRACTIVITY>
102.18729999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
disodium dexamethasone phosphate(2-)

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01570

> <NAME>
(S)-5-Hydroxypropafenone

> <CAS_NUMBER>
118648-84-3

> <UNII>
6G581Y365C

$$$$