7X1
  Mrv0541 02241213182D          

 33 37  0  0  0  0            999 V2000
    5.2983    6.2279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0128    6.6404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7273    6.2279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4417    6.6404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1562    6.2279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8707    6.6404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8707    7.4654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5851    7.8779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5851    8.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9720    9.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3076   10.0086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1281    9.9223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2996    9.1154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0141    8.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0141    7.8779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2996    7.4654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2996    6.6404    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.5851    6.2279    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5851    5.4029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8707    4.9904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1562    5.4029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4417    4.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7273    5.4029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0128    4.9904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0128    4.1654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2983    3.7529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2983    2.9279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5838    2.5154    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5838    1.6904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8694    1.2779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1549    1.6904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1549    2.5154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8694    2.9279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 23  2  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5 21  1  0  0  0  0
  6  7  1  0  0  0  0
  6 18  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 16  2  0  0  0  0
  9 10  1  0  0  0  0
  9 13  2  0  0  0  0
 10 11  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  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  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  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 33  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07249

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=C(OCCCN2CCCCC2)C=C2N=CN=C(NC3=C(Cl)C=CC4=C3OCO4)C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H27ClN4O4/c1-30-20-12-16-18(13-21(20)31-11-5-10-29-8-3-2-4-9-29)26-14-27-24(16)28-22-17(25)6-7-19-23(22)33-15-32-19/h6-7,12-14H,2-5,8-11,15H2,1H3,(H,26,27,28)

> <INCHI_KEY>
QHIMVPIOWKYPSO-UHFFFAOYSA-N

> <FORMULA>
C24H27ClN4O4

> <MOLECULAR_WEIGHT>
470.949

> <EXACT_MASS>
470.172083079

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9934077648795759

> <JCHEM_AVERAGE_POLARIZABILITY>
50.41920245849509

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(5-chloro-2H-1,3-benzodioxol-4-yl)-6-methoxy-7-[3-(piperidin-1-yl)propoxy]quinazolin-4-amine

> <ALOGPS_LOGP>
4.75

> <JCHEM_LOGP>
4.300351849333334

> <ALOGPS_LOGS>
-4.37

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.645175266011078

> <JCHEM_PKA_STRONGEST_BASIC>
9.025592058336821

> <JCHEM_POLAR_SURFACE_AREA>
77.97

> <JCHEM_REFRACTIVITY>
126.12479999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.99e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07249

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-(5-chloro-1,3-benzodioxol-4-yl)-6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-amine

$$$$