Mrv1909 11221922382D          

 36 40  0  0  1  0            999 V2000
    4.1847   -3.2188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4311   -3.5543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6774   -3.8899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9237   -4.2254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2564   -3.7405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8376   -5.0459    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4506   -5.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1150   -6.3517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2946   -6.2655    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1230   -5.4585    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3694   -5.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1978   -4.3160    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6226   -4.2297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9581   -4.9834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3450   -5.5354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5165   -6.3424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3012   -6.5974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9143   -6.0453    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7427   -5.2383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3558   -4.6863    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0351   -3.5152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8601   -3.5152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2725   -2.8007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8600   -2.0863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0351   -2.0862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6225   -2.8008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2726   -1.3717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8601   -0.6573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0976   -1.3718    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5100   -0.6573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3351   -0.6573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7475    0.0571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3351    0.7715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5100    0.7715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0976    0.0570    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7426   -6.8786    0.0000 O   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  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
  9 36  1  6  0  0  0
M  END
> <DATABASE_ID>
DBMET02890

> <DATABASE_NAME>
drugbank

> <SMILES>
CC#CC(=O)N1CC[C@H](O)[C@H]1C1=NC(=C2N1C=CN=C2N)C1=CC=C(C=C1)C(=O)NC1=CC=CC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C26H23N7O3/c1-2-5-20(35)32-14-11-18(34)22(32)25-31-21(23-24(27)29-13-15-33(23)25)16-7-9-17(10-8-16)26(36)30-19-6-3-4-12-28-19/h3-4,6-10,12-13,15,18,22,34H,11,14H2,1H3,(H2,27,29)(H,28,30,36)/t18-,22-/m0/s1

> <INCHI_KEY>
JLQHSMSOSJOYDH-AVRDEDQJSA-N

> <FORMULA>
C26H23N7O3

> <MOLECULAR_WEIGHT>
481.516

> <EXACT_MASS>
481.186237629

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
51.74271923994331

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.70

> <JCHEM_LOGP>
1.4142696446666672

> <ALOGPS_LOGS>
-4.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.712894287478566

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.080923223817317

> <JCHEM_PKA_STRONGEST_BASIC>
4.574311240914203

> <JCHEM_POLAR_SURFACE_AREA>
138.74

> <JCHEM_REFRACTIVITY>
137.03420000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.54e-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>
DBMET02890

> <NAME>
Acalabrutinib M14 Metabolite (ACP-5825)

> <UNII>
8I3QYV605N

$$$$