Mrv1718001051815252D          

 19 21  0  0  0  0            999 V2000
    4.3613    1.2168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6601    0.7822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5995   -0.0406    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7983   -0.2372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3637    0.4640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8963    1.0941    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6996    1.8953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2952    2.4662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0986    3.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0874    2.2359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5391    0.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1491   -0.2887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3245   -0.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1101    0.3867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2799    1.1137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1045    1.1395    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5837   -0.9900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4083   -0.9642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8429   -1.6655    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 11 16  2  0  0  0  0
 12 17  1  0  0  0  0
 17 18  2  0  0  0  0
  4 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DB05680

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB05680

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Sotirimod

> <SYNONYMS>
Sotirimod

$$$$