148198
  -OEChem-12181918043D

 48 49  0     0  0  0  0  0  0999 V2000
    5.2280   -0.2875    0.6154 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0232    2.4170    1.0443 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3490   -0.3975   -0.7779 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9837   -2.1904    0.0379 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1885   -1.8511    0.8727 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6606   -1.7062   -2.0101 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7503   -3.8684    2.2880 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6714    3.0182    0.1459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5916    2.5100   -1.2950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5976    4.0675    0.4255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6903    1.4827   -1.5831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1990    3.5202    0.1770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6342    0.2884   -0.6368 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2358    1.7857    0.9439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1460   -1.4380   -0.0362 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1814    2.2344    0.0217 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5251    0.6960    1.7653 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2399   -2.0277   -0.6496 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4160    1.5934   -0.0792 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7598    0.0550    1.6644 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7053    0.5037    0.7421 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3496   -2.7835   -0.2881 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3391   -1.1113   -1.6907 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5259   -2.5869   -0.9933 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5607   -0.9895   -2.3332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9488   -2.9341    1.6291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5470    2.2034    0.8653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6580    3.4604    0.3294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6268    2.0394   -1.5045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6979    3.3496   -1.9922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6887    4.3824    1.4720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7641    4.9516   -0.2004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6731    1.9623   -1.5024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5858    1.1385   -2.6193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0760    3.2509   -0.8766 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5074    4.3247    0.4206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8228    0.6121    0.3917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4487   -0.3851   -0.9343 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0297    3.0773   -0.6433 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7914    0.3410    2.4837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9314   -2.9527    0.7060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0781   -1.3695    0.9103 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1441    1.9532   -0.8018 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9707   -0.7939    2.3096 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3101   -3.5065    0.5197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4717   -0.5002   -2.0573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4204   -3.1505   -0.7494 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6901   -0.2922   -3.1545 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 12  1  0  0  0  0
  2 14  1  0  0  0  0
  3 13  1  0  0  0  0
  3 15  2  0  0  0  0
  4 15  1  0  0  0  0
  4 18  1  0  0  0  0
  4 41  1  0  0  0  0
  5 15  1  0  0  0  0
  5 26  1  0  0  0  0
  5 42  1  0  0  0  0
  6 24  2  0  0  0  0
  6 25  1  0  0  0  0
  7 26  3  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 11  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 12  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 13  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 16 19  1  0  0  0  0
 16 39  1  0  0  0  0
 17 20  2  0  0  0  0
 17 40  1  0  0  0  0
 18 22  2  0  0  0  0
 18 23  1  0  0  0  0
 19 21  2  0  0  0  0
 19 43  1  0  0  0  0
 20 21  1  0  0  0  0
 20 44  1  0  0  0  0
 22 24  1  0  0  0  0
 22 45  1  0  0  0  0
 23 25  2  0  0  0  0
 23 46  1  0  0  0  0
 24 47  1  0  0  0  0
 25 48  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12980

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
ClC1=CC=C(OCCCCCCN\C(NC#N)=N\C2=CC=NC=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H22ClN5O/c20-16-5-7-18(8-6-16)26-14-4-2-1-3-11-23-19(24-15-21)25-17-9-12-22-13-10-17/h5-10,12-13H,1-4,11,14H2,(H2,22,23,24,25)

> <INCHI_KEY>
BOIPLTNGIAPDBY-UHFFFAOYSA-N

> <FORMULA>
C19H22ClN5O

> <MOLECULAR_WEIGHT>
371.87

> <EXACT_MASS>
371.151288

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.9987864157471824

> <JCHEM_AVERAGE_POLARIZABILITY>
40.83889696489365

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(Z)-N'-[6-(4-chlorophenoxy)hexyl]-N-cyano-N''-(pyridin-4-yl)guanidine

> <ALOGPS_LOGP>
3.70

> <JCHEM_LOGP>
3.6115415966666657

> <ALOGPS_LOGS>
-4.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
16.664628959837554

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.31760804214939

> <JCHEM_PKA_STRONGEST_BASIC>
7.684867655239462

> <JCHEM_POLAR_SURFACE_AREA>
82.33

> <JCHEM_REFRACTIVITY>
104.5526

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.17e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
doravirine

> <JCHEM_VEBER_RULE>
0

$$$$