71433853
  -OEChem-08151919003D

 55 58  0     1  0  0  0  0  0999 V2000
   -1.9599   -4.8234   -1.0616 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7734   -4.0204    0.9543 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7771    0.6190   -0.2954 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2103    1.2440    0.6689 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8334    3.3958    0.7914 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9898    4.0661   -1.5525 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6937   -0.9290    1.4003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2692    3.0990   -0.0429 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8829    1.2542    0.3630 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4481    1.9503   -0.5584 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7140    2.7578    0.1779 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2206    0.7836   -0.2128 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1753    3.4255   -0.2907 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8794    1.7430   -1.0503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3733   -0.7155    0.0270 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4312    3.3000    0.8120 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9291    3.6601    0.5665 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0921    0.2663   -1.3580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1007   -1.4354   -0.3274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8920   -0.7379   -0.4565 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5407   -0.5858   -0.2512 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6351   -0.0600    0.6796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1102   -2.8229   -0.5303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7206   -1.4150   -0.8065 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9118   -1.9334   -0.1560 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1410   -0.8609    1.7125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9369   -3.4983   -0.8678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7434   -2.7941   -1.0081 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4074   -2.7348    0.8687 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5257   -2.1978    1.8044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8389    1.0162    1.4351 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7449    1.5760   -1.3165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7401    3.0137   -0.8892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2368    0.9748   -1.2941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0613    1.3197    0.2409 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0251    3.8993    0.2159 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5870    2.0487   -0.2681 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0976    2.3345   -1.9453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2029   -1.0989   -0.5787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2788    2.8319    1.7929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5575    4.3739    1.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7919    4.7437    0.6773 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0829    3.2489    1.5712 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1626    0.0745   -1.4935 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5793    0.0027   -2.2910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4257    3.5284   -0.9541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7690    4.3478    0.6041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0353   -3.3849   -0.4289 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8500    4.0942   -2.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2111   -0.8716   -0.9321 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6011   -2.3648   -0.8774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5390   -0.4823    1.5779 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4496   -0.4511    2.4441 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1688   -3.3184   -1.2771 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1360   -2.8214    2.6034 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  2 29  1  0  0  0  0
  3  9  1  0  0  0  0
  3 20  1  0  0  0  0
  4 10  1  0  0  0  0
  4 22  1  0  0  0  0
  5 11  1  0  0  0  0
  5 47  1  0  0  0  0
  6 13  1  0  0  0  0
  6 49  1  0  0  0  0
  7 15  1  0  0  0  0
  7 52  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 46  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 31  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 32  1  0  0  0  0
 11 16  1  0  0  0  0
 11 33  1  0  0  0  0
 12 15  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 17  1  0  0  0  0
 13 36  1  0  0  0  0
 14 18  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 19  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 21  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 20  2  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 21 22  2  0  0  0  0
 21 25  1  0  0  0  0
 22 26  1  0  0  0  0
 23 27  2  0  0  0  0
 23 48  1  0  0  0  0
 24 28  2  0  0  0  0
 24 50  1  0  0  0  0
 25 29  2  0  0  0  0
 25 51  1  0  0  0  0
 26 30  2  0  0  0  0
 26 53  1  0  0  0  0
 27 28  1  0  0  0  0
 28 54  1  0  0  0  0
 29 30  1  0  0  0  0
 30 55  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02738

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC(CNCC(O)C1CC(O)C2=C(O1)C=CC(F)=C2)C1CCC2=C(O1)C=CC(F)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C22H25F2NO5/c23-13-2-5-19-12(7-13)1-4-21(29-19)17(27)10-25-11-18(28)22-9-16(26)15-8-14(24)3-6-20(15)30-22/h2-3,5-8,16-18,21-22,25-28H,1,4,9-11H2

> <INCHI_KEY>
SHOYFMMYOPYJML-UHFFFAOYSA-N

> <FORMULA>
C22H25F2NO5

> <MOLECULAR_WEIGHT>
421.441

> <EXACT_MASS>
421.170079235

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
42.776139208117804

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-fluoro-2-(2-{[2-(6-fluoro-3,4-dihydro-2H-1-benzopyran-2-yl)-2-hydroxyethyl]amino}-1-hydroxyethyl)-3,4-dihydro-2H-1-benzopyran-4-ol

> <ALOGPS_LOGP>
2.50

> <JCHEM_LOGP>
1.9047981406666668

> <ALOGPS_LOGS>
-3.11

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.884780237895768

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.39640778760375

> <JCHEM_PKA_STRONGEST_BASIC>
8.896795800469913

> <JCHEM_POLAR_SURFACE_AREA>
91.18

> <JCHEM_REFRACTIVITY>
104.78910000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.26e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-fluoro-2-(2-{[2-(6-fluoro-3,4-dihydro-2H-1-benzopyran-2-yl)-2-hydroxyethyl]amino}-1-hydroxyethyl)-3,4-dihydro-2H-1-benzopyran-4-ol

> <JCHEM_VEBER_RULE>
0

$$$$