Mrv1909 11221920482D          

 36 40  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
    4.4265   -4.8770    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
  7  8  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
  2 36  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02883

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C26H27N7O3/c1-16(34)15-21(35)32-13-4-5-19(32)25-31-22(23-24(27)29-12-14-33(23)25)17-7-9-18(10-8-17)26(36)30-20-6-2-3-11-28-20/h2-3,6-12,14,16,19,34H,4-5,13,15H2,1H3,(H2,27,29)(H,28,30,36)/t16?,19-/m0/s1

> <INCHI_KEY>
LLLKOZWLCRBBEE-CVMIBEPCSA-N

> <FORMULA>
C26H27N7O3

> <MOLECULAR_WEIGHT>
485.548

> <EXACT_MASS>
485.217537757

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
52.72745889525653

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.76

> <JCHEM_LOGP>
1.156561432

> <ALOGPS_LOGS>
-3.97

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.492505618161688

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.463382379919874

> <JCHEM_PKA_STRONGEST_BASIC>
4.630645384720465

> <JCHEM_POLAR_SURFACE_AREA>
138.74

> <JCHEM_REFRACTIVITY>
137.89560000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.25e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-{8-amino-3-[4-(but-2-ynamido)butanoyl]imidazo[1,5-a]pyrazin-1-yl}-N-(pyridin-2-yl)benzamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02883

> <NAME>
Acalabrutinib M45 Metabolite

> <UNII>
9QH2OR6A0D

$$$$