Mrv2304 10052320282D          

 33 36  0  0  0  0            999 V2000
    3.9241   -0.5672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9229   -1.3949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381   -1.8080    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3550   -1.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3521   -0.5635    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6363   -0.1541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0704   -1.8060    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2091   -0.1545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2089    0.6706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4945   -0.5675    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7796   -0.1549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0679   -0.5694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2509    1.8877    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0715    1.0831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7824    0.6646    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3992    1.2126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0675    1.9679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3526   -0.1523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3583    0.6708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3506    1.0856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0659    0.6782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0676   -0.1480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3580   -0.5593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3601   -1.3847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9517   -1.9679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7832   -0.5596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4973   -0.1455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2128   -0.5570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9269   -0.1430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6424   -0.5545    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0704   -1.3717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3565   -1.7878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6367   -1.3783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 13  1  0  0  0  0
  8  9  2  0  0  0  0
 18 19  2  0  0  0  0
  4  5  1  0  0  0  0
 19 20  1  0  0  0  0
  8 10  1  0  0  0  0
 20 21  2  0  0  0  0
  2  3  1  0  0  0  0
 21 22  1  0  0  0  0
 10 11  1  0  0  0  0
 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
 11 15  1  0  0  0  0
 23 24  1  0  0  0  0
  5  6  2  0  0  0  0
 24 25  1  0  0  0  0
 11 12  2  0  0  0  0
 22 26  1  0  0  0  0
 14 19  1  0  0  0  0
 26 27  1  0  0  0  0
 18 12  1  0  0  0  0
 27 28  1  0  0  0  0
 14 15  1  0  0  0  0
 28 29  1  0  0  0  0
  6  1  1  0  0  0  0
 29 30  1  0  0  0  0
  1  2  2  0  0  0  0
  4  7  1  0  0  0  0
  3  4  2  0  0  0  0
  1  8  1  0  0  0  0
 13 14  2  0  0  0  0
 30 33  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03732

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=C(OCCCNCCO)C=CC2=C1N=C(NC(=O)C1=CN=C(N)N=C1)N1CCN=C21

> <INCHI_IDENTIFIER>
InChI=1S/C21H26N8O4/c1-32-17-15(33-10-2-5-23-7-9-30)4-3-14-16(17)27-21(29-8-6-24-18(14)29)28-19(31)13-11-25-20(22)26-12-13/h3-4,11-12,23,30H,2,5-10H2,1H3,(H2,22,25,26)(H,27,28,31)

> <INCHI_KEY>
MRKSMBKRMJMBJR-UHFFFAOYSA-N

> <FORMULA>
C21H26N8O4

> <MOLECULAR_WEIGHT>
454.491

> <EXACT_MASS>
454.207701349

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
3.034661902567681

> <JCHEM_AVERAGE_POLARIZABILITY>
48.782119882708855

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-N-(8-{3-[(2-hydroxyethyl)amino]propoxy}-7-methoxy-2H,3H-imidazo[1,2-c]quinazolin-5-yl)pyrimidine-5-carboxamide

> <JCHEM_LOGP>
-0.9191464473597469

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
2

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.520856513905393

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.199230527113983

> <JCHEM_PKA_STRONGEST_BASIC>
9.146904328547045

> <JCHEM_POLAR_SURFACE_AREA>
159.57999999999998

> <JCHEM_REFRACTIVITY>
124.70169999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-N-(8-{3-[(2-hydroxyethyl)amino]propoxy}-7-methoxy-2H,3H-imidazo[1,2-c]quinazolin-5-yl)pyrimidine-5-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET03732

> <NAME>
Copanlisib M3 metabolite

> <UNII>
QYB71X85N4

$$$$