6450818
  -OEChem-01051815253D

 36 38  0     0  0  0  0  0  0999 V2000
   -1.3955    0.0430    0.5372 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3020    2.2209    0.1053 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3059    1.5071   -0.3572 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9353   -1.8019    0.5032 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2498    3.6382   -0.5888 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9680   -1.2406    0.8779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4408   -2.0545   -0.3397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0767    0.3071    0.2679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0871    1.2172    0.4271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0460    1.6712    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0677   -0.4842    0.2292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3086   -2.3057   -1.3382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5906   -1.3227   -1.0349 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1762    2.2607   -0.3137 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2553    0.1826   -0.0957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5450    1.2971    0.6523 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3875   -0.6223   -0.1303 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0722   -2.5248    0.4524 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3104   -1.9884    0.1438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7905   -1.0921    1.5833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2320   -1.8086    1.4538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8152   -3.0219    0.0167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7109   -2.8301   -2.2143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8472   -1.3932   -1.7210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5572   -2.9776   -0.9218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0199   -1.9717   -1.8079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4026   -1.0968   -0.3385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2616   -0.4158   -1.5490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7751    2.2693    1.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0922    1.2677   -0.2932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9511    0.5509    1.3355 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3549   -0.1884   -0.3742 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1452    4.0484   -0.8165 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4165    4.2100   -0.5603 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9610   -3.5811    0.6722 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1974   -2.6113    0.1152 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2  9  2  0  0  0  0
  2 10  1  0  0  0  0
  3 14  2  0  0  0  0
  3 15  1  0  0  0  0
  4 11  1  0  0  0  0
  4 18  2  0  0  0  0
  5 14  1  0  0  0  0
  5 33  1  0  0  0  0
  5 34  1  0  0  0  0
  6  7  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 16  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  2  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 15 17  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 17 19  2  0  0  0  0
 17 32  1  0  0  0  0
 18 19  1  0  0  0  0
 18 35  1  0  0  0  0
 19 36  1  0  0  0  0
M  END
> <DATABASE_ID>
DB05680

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(C)CN1C(C)=NC2=C1C1=NC=CC=C1N=C2N

> <INCHI_IDENTIFIER>
InChI=1S/C14H17N5/c1-8(2)7-19-9(3)17-12-13(19)11-10(18-14(12)15)5-4-6-16-11/h4-6,8H,7H2,1-3H3,(H2,15,18)

> <INCHI_KEY>
ZXBCLVSLRUWISJ-UHFFFAOYSA-N

> <FORMULA>
C14H17N5

> <MOLECULAR_WEIGHT>
255.325

> <EXACT_MASS>
255.148395567

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
28.274097182119206

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-methyl-1-(2-methylpropyl)-1H-imidazo[4,5-c]1,5-naphthyridin-4-amine

> <ALOGPS_LOGP>
2.44

> <JCHEM_LOGP>
1.9419121013333331

> <ALOGPS_LOGS>
-2.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.18435369540018

> <JCHEM_PKA_STRONGEST_BASIC>
3.686093665122151

> <JCHEM_POLAR_SURFACE_AREA>
69.62

> <JCHEM_REFRACTIVITY>
74.45640000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.87e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sotirimod

> <JCHEM_VEBER_RULE>
0

$$$$