2735289
  -OEChem-05201911073D

 36 37  0     0  0  0  0  0  0999 V2000
   -1.1442    1.6601    0.0057 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9243   -0.5254    0.0014 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3567   -1.8802   -0.0034 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0408   -0.5644    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6276    0.0418    0.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0144    0.3896   -0.7232 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0226   -1.9239   -0.7295 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6148   -0.8144    1.4151 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0294    0.3004   -1.2042 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0294    0.2962    1.2117 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7475    0.8504   -1.2032 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7475    0.8462    1.2128 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1065    1.1232    0.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2193    0.7872    0.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4934    1.3137    0.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5559    0.4169    0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3041   -0.9507   -0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9825   -1.3667   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0390   -0.0001   -0.7000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7529    0.5320   -1.7773 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0240    1.3787   -0.2497 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7417   -1.8278   -1.7840 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0111   -2.3977   -0.7061 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3115   -2.6147   -0.2609 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6217   -1.2465    1.3546 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079    0.1141    1.9908 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0048   -1.5239    1.9865 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5082    0.0969   -2.1558 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4793    0.1018    2.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2547    1.0648   -2.1477 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2541    1.0576    2.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6697    2.3833    0.0054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5748    0.7949    0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7215   -2.4208   -0.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1579   -2.8718   -0.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3160   -1.5602   -0.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  2 14  2  0  0  0  0
  2 18  1  0  0  0  0
  3 17  1  0  0  0  0
  3 35  1  0  0  0  0
  3 36  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
 10 12  2  0  0  0  0
 10 29  1  0  0  0  0
 11 13  2  0  0  0  0
 11 30  1  0  0  0  0
 12 13  1  0  0  0  0
 12 31  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 32  1  0  0  0  0
 16 17  1  0  0  0  0
 16 33  1  0  0  0  0
 17 18  2  0  0  0  0
 18 34  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15279

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(C)(C)C1=CC=C(OC2=CC=C(N)C=N2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H18N2O/c1-15(2,3)11-4-7-13(8-5-11)18-14-9-6-12(16)10-17-14/h4-10H,16H2,1-3H3

> <INCHI_KEY>
WHIWGRCYMQLLAO-UHFFFAOYSA-N

> <FORMULA>
C15H18N2O

> <MOLECULAR_WEIGHT>
242.322

> <EXACT_MASS>
242.141913208

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
27.151813554365436

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-(4-tert-butylphenoxy)pyridin-3-amine

> <ALOGPS_LOGP>
4.00

> <JCHEM_LOGP>
3.566448418666667

> <ALOGPS_LOGS>
-3.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
2.3761677546839866

> <JCHEM_POLAR_SURFACE_AREA>
48.14

> <JCHEM_REFRACTIVITY>
73.82170000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.99e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-14-fluoro-2-methyl-6,9,10,19-tetraazapentacyclo[14.2.1.0^{2,6}.0^{8,18}.0^{12,17}]nonadeca-1(18),8,12(17),13,15-pentaen-11-one

> <JCHEM_VEBER_RULE>
0

$$$$