Mrv1909 12041923302D          

 37 39  0  0  0  0            999 V2000
    5.9484   -0.1269    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.9305    1.1679    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2503   -0.3441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2491   -1.1718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9644   -1.5850    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6812   -1.1714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6783   -0.3404    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9626    0.0689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3968   -1.5830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5352    0.0685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5350    0.8940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8205   -0.3444    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1054    0.0681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6062   -0.3463    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4233    2.1112    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6026    1.3066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1082    0.8880    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7251    1.4361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3934    2.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3217    0.0707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3160    0.8942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0251    1.3091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7405    0.9017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7423    0.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.3176   -0.3314    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 18 19  1  0  0  0  0
 19 15  1  0  0  0  0
 10 11  2  0  0  0  0
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  6  7  1  0  0  0  0
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  4  5  1  0  0  0  0
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  7  8  2  0  0  0  0
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 16 21  1  0  0  0  0
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  8  3  1  0  0  0  0
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 32 33  1  0  0  0  0
  3  4  2  0  0  0  0
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  5  6  2  0  0  0  0
  3 10  1  0  0  0  0
 15 16  2  0  0  0  0
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 33 34  1  0  0  0  0
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 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002581

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.Cl.COC1=C(OCCCN2CCOCC2)C=CC2=C1N=C(NC(=O)C1=CN=C(N)N=C1)N1CCN=C21

> <INCHI_IDENTIFIER>
InChI=1S/C23H28N8O4.2ClH/c1-33-19-17(35-10-2-6-30-8-11-34-12-9-30)4-3-16-18(19)28-23(31-7-5-25-20(16)31)29-21(32)15-13-26-22(24)27-14-15;;/h3-4,13-14H,2,5-12H2,1H3,(H2,24,26,27)(H,28,29,32);2*1H

> <INCHI_KEY>
STGQPVQAAFJJFX-UHFFFAOYSA-N

> <FORMULA>
C23H30Cl2N8O4

> <MOLECULAR_WEIGHT>
553.45

> <EXACT_MASS>
552.1767069

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_POLARIZABILITY>
51.627316233828665

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-N-{7-methoxy-8-[3-(morpholin-4-yl)propoxy]-2H,3H-imidazo[1,2-c]quinazolin-5-yl}pyrimidine-5-carboxamide dihydrochloride

> <ALOGPS_LOGP>
1.02

> <JCHEM_LOGP>
0.3192440660000002

> <ALOGPS_LOGS>
-3.32

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
16.288325793983713

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.154568339100951

> <JCHEM_PKA_STRONGEST_BASIC>
6.882748013697308

> <JCHEM_POLAR_SURFACE_AREA>
139.79

> <JCHEM_REFRACTIVITY>
132.77859999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.31e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002581

> <NAME>
Copanlisib dihydrochloride

> <DRUG_DRUGBANK_ID>
DB12483

> <DRUG_NAME>
Copanlisib

> <CAS_NUMBER>
1402152-13-9

> <UNII>
03ZI7RZ52O

$$$$