56944144
  -OEChem-12231911473D

 50 53  0     1  0  0  0  0  0999 V2000
    4.2699    1.0572    3.0758 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3914    1.5263    1.0096 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7830   -0.8740   -0.1854 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8980    2.3717   -2.2357 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0059    1.9259    0.0694 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8088    1.5630    1.5779 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0492   -3.8720    0.8589 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9525   -3.7858   -1.5475 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9034    0.9743   -1.1761 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0849    2.2250   -1.0413 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8996    1.9910   -2.2797 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1551   -0.2940   -1.4264 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1461    0.7926   -0.3743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3845    2.1832   -1.1414 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1257    1.0126    1.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3301    0.4035   -1.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2891    0.8437    1.7537 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4937    0.2348   -0.2503 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0754   -2.0477   -0.2371 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4732    0.4547    1.1270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3957    1.8215    0.3168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3512   -2.7177    0.8913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2574   -2.6342   -1.4411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2510    1.9916   -0.7599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0471   -2.1726    2.2474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6183    1.8902   -0.5275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3114   -4.3430   -0.3751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1446    1.4713    1.7652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0817    1.6252    0.7563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0804   -5.6182   -0.4525 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4575    3.0089   -0.3862 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4062    1.7372   -3.2110 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7700    2.6227   -2.4236 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8185   -0.9790   -1.9725 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2696   -0.1144   -2.0484 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2103    1.3110    1.5071 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3596    0.2266   -2.0730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4208    1.7903    0.8903 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4155   -0.0684   -0.7381 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789    0.3235    1.7116 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0100   -2.2315   -2.4105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9660    2.1978   -1.7785 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0351   -2.1009    2.3966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4522   -2.8200    3.0322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4925   -1.1797    2.3680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3229    2.0176   -1.3439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4548    1.2641    2.7840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3911   -6.4581   -0.5798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6643   -5.7801    0.4590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7728   -5.5996   -1.2999 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 29  1  0  0  0  0
  3 12  1  0  0  0  0
  3 19  1  0  0  0  0
  4 14  2  0  0  0  0
  5 14  1  0  0  0  0
  5 21  1  0  0  0  0
  5 38  1  0  0  0  0
  6 21  2  0  0  0  0
  6 28  1  0  0  0  0
  7 22  2  0  0  0  0
  7 27  1  0  0  0  0
  8 23  1  0  0  0  0
  8 27  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 36  1  0  0  0  0
 16 18  2  0  0  0  0
 16 37  1  0  0  0  0
 17 20  2  0  0  0  0
 18 20  1  0  0  0  0
 18 39  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  2  0  0  0  0
 20 40  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 41  1  0  0  0  0
 24 26  2  0  0  0  0
 24 42  1  0  0  0  0
 25 43  1  0  0  0  0
 25 44  1  0  0  0  0
 25 45  1  0  0  0  0
 26 29  1  0  0  0  0
 26 46  1  0  0  0  0
 27 30  1  0  0  0  0
 28 29  2  0  0  0  0
 28 47  1  0  0  0  0
 30 48  1  0  0  0  0
 30 49  1  0  0  0  0
 30 50  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11951

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=NC=C(OC[C@]2(C[C@H]2C(=O)NC2=NC=C(F)C=C2)C2=CC=CC(F)=C2)C(C)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C22H20F2N4O2/c1-13-19(11-25-14(2)27-13)30-12-22(15-4-3-5-16(23)8-15)9-18(22)21(29)28-20-7-6-17(24)10-26-20/h3-8,10-11,18H,9,12H2,1-2H3,(H,26,28,29)/t18-,22+/m0/s1

> <INCHI_KEY>
MUGXRYIUWFITCP-PGRDOPGGSA-N

> <FORMULA>
C22H20F2N4O2

> <MOLECULAR_WEIGHT>
410.425

> <EXACT_MASS>
410.155432226

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0013937648120580987

> <JCHEM_AVERAGE_POLARIZABILITY>
40.53907270550846

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,2S)-2-{[(2,4-dimethylpyrimidin-5-yl)oxy]methyl}-2-(3-fluorophenyl)-N-(5-fluoropyridin-2-yl)cyclopropane-1-carboxamide

> <ALOGPS_LOGP>
3.39

> <JCHEM_LOGP>
3.34352123

> <ALOGPS_LOGS>
-4.57

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.117549683215545

> <JCHEM_PKA_STRONGEST_BASIC>
3.147300935732855

> <JCHEM_POLAR_SURFACE_AREA>
77.0

> <JCHEM_REFRACTIVITY>
107.9431

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.11e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(4-fluorophenyl)-4-[(10R,15S)-4-methyl-1,4,12-triazatetracyclo[7.6.1.0^{5,16}.0^{10,15}]hexadeca-5(16),6,8-trien-12-yl]butan-1-one

> <JCHEM_VEBER_RULE>
0

$$$$