Mrv2304 10042321522D          

 41 39  0  0  0  0            999 V2000
   -1.0885    5.4553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2686    5.4553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6257    5.4553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0885    3.8053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9150    3.8053    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.9186    3.8053    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.8246   -2.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3900   -1.2993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7800   -0.5723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3453    0.1288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4791    0.1030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9138    0.8043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7384    0.7785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1730    1.4798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9976    1.4540    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4322    2.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2568    2.1295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6468    1.4025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2122    0.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3876    0.7270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7353    0.8558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5599    0.8816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9945    0.1804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6045   -0.5466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0391   -1.2478    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8637   -1.2220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2983   -1.9232    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9083   -2.6503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0838   -2.6760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3430   -3.3515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9530   -4.0785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3876   -4.7798    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2122   -4.7540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6468   -5.4553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6022   -4.0270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1676   -3.3257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2537   -0.4950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0549   -0.2984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1155    0.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3518    0.8362    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8191    0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  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  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 15 20  1  0  0  0  0
 10 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
  9 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  2  0  0  0  0
 30 36  1  0  0  0  0
 26 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 23 41  1  0  0  0  0
 37 41  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT003474

> <DATABASE_NAME>
drugbank

> <SMILES>
O.O.O.O.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.4H2O/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;4*1H2

> <INCHI_KEY>
PRZNRMHJLYLVBJ-UHFFFAOYSA-N

> <FORMULA>
C23H38Cl2N8O8

> <MOLECULAR_WEIGHT>
625.51

> <EXACT_MASS>
624.2189656

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
3.0279499119346602

> <JCHEM_AVERAGE_POLARIZABILITY>
51.75663807339109

> <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 tetrahydrate dihydrochloride

> <JCHEM_LOGP>
0.19167739933333353

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
16.288325794552886

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.15533898387331

> <JCHEM_PKA_STRONGEST_BASIC>
7.50015807796834

> <JCHEM_POLAR_SURFACE_AREA>
139.79000000000002

> <JCHEM_REFRACTIVITY>
132.77859999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
copanlisib tetrahydrate dihydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT003474

> <NAME>
Copanlisib dihydrochloride hydrate

> <DRUG_DRUGBANK_ID>
DB12483

> <DRUG_NAME>
Copanlisib

> <CAS_NUMBER>
1402152-46-8

> <UNII>
W421JK3CPA

$$$$