6918388
  -OEChem-10061700063D

 47 50  0     1  0  0  0  0  0999 V2000
   -7.3111   -3.2242   -0.3624 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4361    0.6954   -0.8193 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8528    1.2836   -0.2101 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0392    3.0502    1.1720 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2084    0.5995   -0.0815 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8429   -0.8562    0.2030 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9208   -1.4789    1.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1268    1.2769   -0.9147 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2865   -1.1284    0.5642 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4663   -0.0693   -0.3353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1828    1.9224   -1.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4056   -1.8481    1.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7412    0.2367   -0.8181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5130    1.9300   -0.3059 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6797   -1.5318    0.5305 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8465   -0.4931   -0.3832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3971    0.8821   -0.4715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6184    0.9170    0.1923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8620    2.9811    0.5110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5748   -0.1555    0.0497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8890    2.0136    0.9951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1348   -1.4582   -0.1930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9423    0.1072    0.1525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0586   -2.4940   -0.3324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8662   -0.9286    0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4243   -2.2293   -0.2292 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3363    1.1532    0.8595 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7863   -1.4138   -0.7415 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8745   -0.9544    0.7048 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7865   -2.5664    1.1039 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8278   -1.1037    2.1074 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0338    0.7592   -1.8784 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4448    2.3020   -1.1458 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9588    1.7797    0.6747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2953    1.4043   -1.9726 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0992    2.9559   -1.2523 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2893   -2.6632    1.7132 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8811    1.0473   -1.5284 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5413   -2.0979    0.8726 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8379   -0.2504   -0.7546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1268    0.0670   -1.1369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1997    3.8252    0.6732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8035    2.1121    1.5715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0808   -1.7155   -0.2533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3323    1.1087    0.3135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7152   -3.5080   -0.5151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9299   -0.7224    0.0875 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  2  5  1  0  0  0  0
  2 10  1  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  3 34  1  0  0  0  0
  4 19  2  0  0  0  0
  4 21  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 27  1  0  0  0  0
  6  7  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7  9  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  2  0  0  0  0
 10 13  2  0  0  0  0
 11 14  1  0  0  0  0
 11 35  1  0  0  0  0
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 12 15  1  0  0  0  0
 12 37  1  0  0  0  0
 13 16  1  0  0  0  0
 13 38  1  0  0  0  0
 14 17  2  0  0  0  0
 14 19  1  0  0  0  0
 15 16  2  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 18  1  0  0  0  0
 17 41  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  2  0  0  0  0
 19 42  1  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 21 43  1  0  0  0  0
 22 24  1  0  0  0  0
 22 44  1  0  0  0  0
 23 25  2  0  0  0  0
 23 45  1  0  0  0  0
 24 26  2  0  0  0  0
 24 46  1  0  0  0  0
 25 26  1  0  0  0  0
 25 47  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06454

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
FC1=CC=C(C=C1)C1=CN=CC(CNC[C@H]2CCC3=CC=CC=C3O2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H21FN2O/c23-20-8-5-17(6-9-20)19-11-16(12-24-14-19)13-25-15-21-10-7-18-3-1-2-4-22(18)26-21/h1-6,8-9,11-12,14,21,25H,7,10,13,15H2/t21-/m1/s1

> <INCHI_KEY>
HKFMQJUJWSFOLY-OAQYLSRUSA-N

> <FORMULA>
C22H21FN2O

> <MOLECULAR_WEIGHT>
348.421

> <EXACT_MASS>
348.163791467

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
38.19365004302523

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{[(2R)-3,4-dihydro-2H-1-benzopyran-2-yl]methyl}({[5-(4-fluorophenyl)pyridin-3-yl]methyl})amine

> <ALOGPS_LOGP>
3.41

> <JCHEM_LOGP>
4.2921233653333335

> <ALOGPS_LOGS>
-5.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.861549743635274

> <JCHEM_POLAR_SURFACE_AREA>
34.15

> <JCHEM_REFRACTIVITY>
100.63470000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.94e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sarizotan

> <JCHEM_VEBER_RULE>
1

$$$$