Mrv1909 11221921452D          

 37 39  0  0  1  0            999 V2000
    3.5866   -6.0331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6728   -5.2126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0054   -4.7276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2517   -5.0632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5843   -4.5782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1655   -5.8837    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7786   -6.4357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4430   -7.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6225   -7.1032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4510   -6.2962    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6973   -5.9606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5258   -5.1537    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2945   -5.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6301   -5.8211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0170   -6.3731    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1886   -7.1801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9732   -7.4350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5863   -6.8830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4147   -6.0759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0278   -5.5240    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7070   -4.3530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5321   -4.3530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9446   -3.6385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5321   -2.9240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7070   -2.9240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2945   -3.6385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9446   -2.2094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5321   -1.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7696   -2.2094    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1821   -1.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0071   -1.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4196   -0.7806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0071   -0.0661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1821   -0.0661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7696   -0.7806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0665   -3.9690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9001   -7.9811    0.0000 O   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
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  1  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  0  0  0  0
 13 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
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 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
 34 35  2  0  0  0  0
 30 35  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02884

> <DATABASE_NAME>
drugbank

> <SMILES>
O.O.CCCC(=O)N1CCC[C@H]1C1=NC(=C2N1C=CN=C2N)C1=CC=C(C=C1)C(=O)NC1=CC=CC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C26H27N7O2.2H2O/c1-2-6-21(34)32-15-5-7-19(32)25-31-22(23-24(27)29-14-16-33(23)25)17-9-11-18(12-10-17)26(35)30-20-8-3-4-13-28-20;;/h3-4,8-14,16,19H,2,5-7,15H2,1H3,(H2,27,29)(H,28,30,35);2*1H2/t19-;;/m0../s1

> <INCHI_KEY>
OZYZBUNIDOMMHV-TXEPZDRESA-N

> <FORMULA>
C26H31N7O4

> <MOLECULAR_WEIGHT>
505.579

> <EXACT_MASS>
505.243752506

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_POLARIZABILITY>
52.18415799645326

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-{8-amino-3-[(2S)-1-butanoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl}-N-(pyridin-2-yl)benzamide dihydrate

> <ALOGPS_LOGP>
3.03

> <JCHEM_LOGP>
2.4653262290000004

> <ALOGPS_LOGS>
-4.24

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.5199102466669

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.51127168145304

> <JCHEM_PKA_STRONGEST_BASIC>
4.6306461316139

> <JCHEM_POLAR_SURFACE_AREA>
118.51

> <JCHEM_REFRACTIVITY>
136.3031

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.70e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-{8-amino-3-[(2S)-1-butanoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl}-N-(pyridin-2-yl)benzamide hydroxide oxidandiide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02884

> <NAME>
Acalabrutinib M24 Metabolite

$$$$