78357816
  -OEChem-10051722433D

 45 47  0     1  0  0  0  0  0999 V2000
   -2.5634   -3.9191   -0.0366 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2954   -3.6524    1.2512 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1309    1.5952   -1.4114 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1066    2.8910    0.0030 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0655    1.8793    0.3211 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5563   -1.8876    0.0812 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5158    0.7094   -0.1326 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2256    0.2972   -1.9309 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5344   -0.7961   -2.6468 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3574   -2.0020   -2.0835 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3233    0.6242    0.4003 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8333    0.0009    1.7851 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8565    0.8700    0.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8070   -0.2572   -0.7899 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4723    0.8932    2.9885 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3542   -0.2463    1.8405 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9675   -0.2053    0.2897 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3756    2.1715    0.1806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4163    0.0089    0.1841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9054    1.3325    0.0750 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0039    2.4029    0.0748 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8871   -1.6539   -0.8825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3256   -1.0615    0.1844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2893    1.5467   -0.0306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6973   -0.8301    0.0786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1783    0.4715   -0.0288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1641   -3.0454    0.8081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9189    1.8628   -0.8604 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3352   -0.9660    1.9366 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3910    1.0487    3.0540 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6376   -0.6679    2.8117 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6871   -0.9562    1.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7887    0.4232    3.9263 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9173    0.6832    1.7067 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9556    1.8736    2.9257 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3387   -1.2229    0.3899 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0293    3.0383    0.1821 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0092    2.2042   -0.5943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3498    3.4287   -0.0066 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6358   -2.4197   -0.1639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9273   -2.0720    0.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6459    2.5728   -0.0835 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8930   -0.7128   -3.5914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5305   -2.8463    1.6797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2416    2.1525   -1.6716 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  2 27  1  0  0  0  0
  3 28  1  0  0  0  0
  4 28  1  0  0  0  0
  5 11  1  0  0  0  0
  5 38  1  0  0  0  0
  6 25  1  0  0  0  0
  6 27  1  0  0  0  0
  7 26  1  0  0  0  0
  7 28  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  2  0  0  0  0
  9 10  1  0  0  0  0
  9 43  1  0  0  0  0
 10 22  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 29  1  0  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 14 22  1  0  0  0  0
 15 30  1  0  0  0  0
 15 33  1  0  0  0  0
 15 35  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 34  1  0  0  0  0
 17 19  1  0  0  0  0
 17 36  1  0  0  0  0
 18 21  2  0  0  0  0
 18 37  1  0  0  0  0
 19 20  1  0  0  0  0
 19 23  2  0  0  0  0
 20 21  1  0  0  0  0
 20 24  2  0  0  0  0
 21 39  1  0  0  0  0
 22 40  1  0  0  0  0
 23 25  1  0  0  0  0
 23 41  1  0  0  0  0
 24 26  1  0  0  0  0
 24 42  1  0  0  0  0
 25 26  2  0  0  0  0
 27 44  1  0  0  0  0
 28 45  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12275

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(C)[C@@](O)(C1=CN=NN1)C1=CC=C2C=C(OC(F)F)C(OC(F)F)=CC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H17F4N3O3/c1-9(2)18(26,15-8-23-25-24-15)12-4-3-10-6-13(27-16(19)20)14(28-17(21)22)7-11(10)5-12/h3-9,16-17,26H,1-2H3,(H,23,24,25)/t18-/m0/s1

> <INCHI_KEY>
ZBRAJOQFSNYJMF-SFHVURJKSA-N

> <FORMULA>
C18H17F4N3O3

> <MOLECULAR_WEIGHT>
399.346

> <EXACT_MASS>
399.120604071

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
35.52685920968882

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S)-1-[6,7-bis(difluoromethoxy)naphthalen-2-yl]-2-methyl-1-(1H-1,2,3-triazol-5-yl)propan-1-ol

> <ALOGPS_LOGP>
3.29

> <JCHEM_LOGP>
4.390448507333334

> <ALOGPS_LOGS>
-3.94

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.336719913144396

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.999562666257939

> <JCHEM_PKA_STRONGEST_BASIC>
0.39607127863450187

> <JCHEM_POLAR_SURFACE_AREA>
80.26

> <JCHEM_REFRACTIVITY>
92.30780000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.63e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S)-1-[6,7-bis(difluoromethoxy)naphthalen-2-yl]-2-methyl-1-(3H-1,2,3-triazol-4-yl)propan-1-ol

> <JCHEM_VEBER_RULE>
0

$$$$