Mrv1909 02092016282D          

 30 34  0  0  0  0            999 V2000
    1.9748   -2.7872    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6893   -2.3747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6893   -1.5497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9748   -1.1372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2604   -1.5497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5459   -1.1372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1685   -1.5497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1685   -2.3747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5459   -2.7872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2604   -2.3747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9748   -0.3122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3074    0.1726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5624    0.9572    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3873    0.9572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6423    0.1726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0775    1.6247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2279    2.2059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2570    1.5385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0785    0.7848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8989    0.6985    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3839    1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2043    1.2797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6893    1.9472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3538    2.7009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5333    2.7871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0484    2.1197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8829   -2.7872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5974   -2.3747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8829   -1.1372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5974   -1.5497    0.0000 C   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
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  1 10  2  0  0  0  0
  5 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 11 15  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  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
 25 26  2  0  0  0  0
 17 26  1  0  0  0  0
 21 26  1  0  0  0  0
 16 18  1  0  0  0  0
 13 16  1  6  0  0  0
  4 11  1  0  0  0  0
 27 28  1  0  0  0  0
  8 27  1  0  0  0  0
 29 30  1  0  0  0  0
  7 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08391

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CC2=NC=NC(N3CC[C@H](C3)OC3=NC4=CC=CC=C4N=C3)=C2C=C1OC

> <INCHI_IDENTIFIER>
InChI=1S/C22H21N5O3/c1-28-19-9-15-18(10-20(19)29-2)24-13-25-22(15)27-8-7-14(12-27)30-21-11-23-16-5-3-4-6-17(16)26-21/h3-6,9-11,13-14H,7-8,12H2,1-2H3/t14-/m1/s1

> <INCHI_KEY>
UBIIFKJMNRPNMT-CQSZACIVSA-N

> <FORMULA>
C22H21N5O3

> <MOLECULAR_WEIGHT>
403.4338

> <EXACT_MASS>
403.164439563

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.052929528398941085

> <JCHEM_AVERAGE_POLARIZABILITY>
42.38634085986328

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6,7-dimethoxy-4-[(3R)-3-(quinoxalin-2-yloxy)pyrrolidin-1-yl]quinazoline

> <ALOGPS_LOGP>
3.10

> <JCHEM_LOGP>
3.3247629523333333

> <ALOGPS_LOGS>
-3.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
5.365395005420146

> <JCHEM_POLAR_SURFACE_AREA>
82.49000000000001

> <JCHEM_REFRACTIVITY>
111.2937

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.08e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-(2,6-dichlorophenyl)-2-{[3-(hydroxymethyl)phenyl]amino}-8-methylpyrido[2,3-d]pyrimidin-7-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08391

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
PQ-10

$$$$