11572962
  -OEChem-10051720583D

 34 36  0     0  0  0  0  0  0999 V2000
   -1.6886   -0.1034   -2.6293 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.2899    0.8784   -0.1406 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7869   -1.2797    0.0471 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3584    2.8022    1.1165 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7893   -3.4152    0.4398 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7684    0.6964   -0.0375 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0845    0.2328   -0.0383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2381   -0.2669    0.0881 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4213   -1.1129    0.0779 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4346    2.1481   -0.1637 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0685   -1.6245    0.2064 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3973   -2.0669    0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6284    0.1665    0.0941 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2759   -0.0670   -0.0845 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5146    2.2981   -0.2833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3655    0.2705   -1.0822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2109    0.4768    1.3200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6954    0.6880   -1.0324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5409    0.8945    1.3696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9601   -2.6160    0.3356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2831    1.0002    0.1936 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1324    2.6684   -0.8191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5163    2.2959   -0.6851 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6445   -3.1208    0.2946 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3269    0.1812   -0.1447 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5924    2.4865   -0.2404 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1550    2.6189   -1.2626 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0506    2.8335    0.5428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6490    0.3989    2.2478 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1774    3.7966    0.9870 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2433    2.7354    1.6148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2884    0.7758   -1.9393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9986    1.1372    2.3241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3187    1.3253    0.2324 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2  7  1  0  0  0  0
  2 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3  9  1  0  0  0  0
  3 14  2  0  0  0  0
  4 10  1  0  0  0  0
  4 30  1  0  0  0  0
  4 31  1  0  0  0  0
  5 20  3  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  7  9  2  0  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  9 12  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 12  2  0  0  0  0
 11 20  1  0  0  0  0
 12 24  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  2  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 29  1  0  0  0  0
 18 21  1  0  0  0  0
 18 32  1  0  0  0  0
 19 21  2  0  0  0  0
 19 33  1  0  0  0  0
 21 34  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07239

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN1C=NC2=CC(C#N)=C(C(CN)=C12)C1=C(Cl)C=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H13ClN4/c1-21-9-20-14-6-10(7-18)15(12(8-19)16(14)21)11-4-2-3-5-13(11)17/h2-6,9H,8,19H2,1H3

> <INCHI_KEY>
YJLVMTVZVJSNHG-UHFFFAOYSA-N

> <FORMULA>
C16H13ClN4

> <MOLECULAR_WEIGHT>
296.754

> <EXACT_MASS>
296.082874143

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0033296111673942

> <JCHEM_AVERAGE_POLARIZABILITY>
30.421208199549767

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-(aminomethyl)-6-(2-chlorophenyl)-1-methyl-1H-1,3-benzodiazole-5-carbonitrile

> <ALOGPS_LOGP>
2.42

> <JCHEM_LOGP>
2.716314727333333

> <ALOGPS_LOGS>
-3.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.51819505826886

> <JCHEM_POLAR_SURFACE_AREA>
67.63

> <JCHEM_REFRACTIVITY>
84.00119999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.16e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$