Mrv1909 11221922222D          

 35 39  0  0  1  0            999 V2000
    3.5200   -5.2904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6950   -5.2904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8700   -5.2904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0450   -5.2904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6325   -4.5760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6325   -6.0049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9681   -6.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3549   -7.3106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3594   -6.8981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1879   -6.0911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7399   -5.4780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5684   -4.6711    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2829   -4.2585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8959   -4.8106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5604   -5.5643    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0453   -6.2317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8658   -6.1455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2014   -5.3919    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7164   -4.7244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0520   -3.9707    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3691   -3.4381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1228   -3.1025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2090   -2.2820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5416   -1.7972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7879   -2.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7017   -2.9532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6278   -0.9766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9604   -0.4917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3815   -0.6411    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4677    0.1793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2214    0.5149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3076    1.3354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6402    1.8202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8865    1.4847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8003    0.6642    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  3  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  2  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
M  END
> <DATABASE_ID>
DBMET02888

> <DATABASE_NAME>
drugbank

> <SMILES>
CC#CC(=O)N1CCC=C1C1=NC(=C2N1C=CN=C2N)C1=CC=C(C=C1)C(=O)NC1=CC=CC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C26H21N7O2/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/h3-4,7-14,16H,5,15H2,1H3,(H2,27,29)(H,28,30,35)

> <INCHI_KEY>
LWOMTMVTNVSWGT-UHFFFAOYSA-N

> <FORMULA>
C26H21N7O2

> <MOLECULAR_WEIGHT>
463.501

> <EXACT_MASS>
463.175672944

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
50.71283984555462

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-{8-amino-3-[1-(but-2-ynoyl)-4,5-dihydro-1H-pyrrol-2-yl]imidazo[1,5-a]pyrazin-1-yl}-N-(pyridin-2-yl)benzamide

> <ALOGPS_LOGP>
2.93

> <JCHEM_LOGP>
2.3818998723333342

> <ALOGPS_LOGS>
-4.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.59115736301603

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.510000541700805

> <JCHEM_PKA_STRONGEST_BASIC>
4.527724827219823

> <JCHEM_POLAR_SURFACE_AREA>
118.51

> <JCHEM_REFRACTIVITY>
137.2848

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.99e-03 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>
DBMET02888

> <NAME>
Acalabrutinib M25 Metabolite

> <UNII>
SP9546VC4G

$$$$