9BD
  Mrv0541 02241213202D          

 27 30  0  0  0  0            999 V2000
    4.8518    0.7258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6143    0.0113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3143   -1.4176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1393    0.0113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3357    0.0113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3357   -1.4176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8507    2.0315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0268    0.7258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7893    0.0113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3768   -0.7031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5518   -0.7031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1393   -1.4176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0982   -0.7031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3143    0.0113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5518    0.7258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1393    1.4403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9232   -0.7031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1607    0.0113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5732   -0.7031    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1607   -1.4176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9232   -2.1321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0982   -2.1321    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5732   -2.1321    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5732    0.7258    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2376    1.4795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5652    1.6190    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3937    0.8120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3 12  2  0  0  0  0
  3 13  1  0  0  0  0
  3 22  1  0  0  0  0
  4 11  2  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5 17  2  0  0  0  0
  5 18  1  0  0  0  0
  6 17  1  0  0  0  0
  6 20  2  0  0  0  0
  6 21  1  0  0  0  0
  7 25  2  0  0  0  0
  7 26  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  2  0  0  0  0
 13 17  1  0  0  0  0
 15 16  1  0  0  0  0
 18 19  2  0  0  0  0
 18 24  1  0  0  0  0
 19 20  1  0  0  0  0
 20 23  1  0  0  0  0
 21 22  2  0  0  0  0
 24 25  1  0  0  0  0
 24 27  1  0  0  0  0
 26 27  2  0  0  0  0
M  END
> <DATABASE_ID>
DB07300

> <DATABASE_NAME>
drugbank

> <SMILES>
COCCOC1=C(OC)C=C2C(=C1)N=CC1=C(N)N=C(C=C21)N1C=CN=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H19N5O3/c1-25-5-6-27-17-9-15-13(7-16(17)26-2)12-8-18(24-4-3-21-11-24)23-19(20)14(12)10-22-15/h3-4,7-11H,5-6H2,1-2H3,(H2,20,23)

> <INCHI_KEY>
QSSGYSRUMIOURP-UHFFFAOYSA-N

> <FORMULA>
C19H19N5O3

> <MOLECULAR_WEIGHT>
365.3859

> <EXACT_MASS>
365.148789499

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.4316887657513493

> <JCHEM_AVERAGE_POLARIZABILITY>
39.089489752849275

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(1H-imidazol-1-yl)-9-methoxy-8-(2-methoxyethoxy)benzo[c]2,7-naphthyridin-4-amine

> <ALOGPS_LOGP>
2.14

> <JCHEM_LOGP>
1.6635403586666666

> <ALOGPS_LOGS>
-3.81

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
6.137027417412938

> <JCHEM_POLAR_SURFACE_AREA>
97.30999999999999

> <JCHEM_REFRACTIVITY>
111.51830000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.62e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07300

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-(1H-imidazol-1-yl)-9-methoxy-8-(2-methoxyethoxy)benzo[c][2,7]naphthyridin-4-amine

$$$$