Mrv1909 12181923042D          

 26 27  0  0  0  0            999 V2000
    3.2146   -1.6494    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2146   -0.8238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5002   -0.4112    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9290   -0.4112    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6401    1.6526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6401    0.8270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9290    0.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2146    0.8270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2146    1.6526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9290    2.0621    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7859   -0.8238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0715   -1.2366    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5002   -2.0621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7859   -1.6494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0715   -2.0621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571   -1.6494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571   -2.0621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0715   -1.6494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7859   -2.0621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5002   -1.6494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2146   -2.0621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9257   -1.6494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9257   -0.8238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2146   -0.4112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5002   -0.8238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6401   -0.4112    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
  4  7  1  0  0  0  0
 11 12  3  0  0  0  0
  3 11  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 20 25  2  0  0  0  0
 19 20  1  0  0  0  0
 23 26  1  0  0  0  0
 18 19  1  0  0  0  0
  1 13  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12980

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB12980

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
CHS-828

$$$$