PFJ
  Mrv0541 02241214042D          

 31 35  0  0  0  0            999 V2000
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   -1.7302   -1.7988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2151   -1.1314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8862   -2.6387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8249   -1.9901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3097   -1.1697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2539   -1.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2085    1.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5394   -2.4026    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB08391

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(CCN(C1)C1=NC=NC2=CC(OC)=C(OC)C=C12)OC1=NC2=CC=CC=C2N=C1

> <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>
InChIKey=UBIIFKJMNRPNMT-CQSZACIVSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
42.3863408602425

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
403.164439563

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H21N5O3

> <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_MASS>
403.4338

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08391

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
6,7-DIMETHOXY-4-[(3R)-3-(QUINOXALIN-2-YLOXY)PYRROLIDIN-1-YL]QUINAZOLINE

$$$$