Mrv1909 11221920342D          

 30 32  0  0  1  0            999 V2000
    4.5345   -7.1901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7499   -6.9351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9653   -6.6802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1806   -6.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5674   -6.9773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0091   -5.6182    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2245   -5.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0530   -4.5564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2683   -4.3014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0968   -3.4944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6877   -3.2395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9426   -2.4549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7676   -2.4549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0226   -3.2395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3551   -3.7245    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4414   -4.5449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1951   -4.8804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8625   -4.3956    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7763   -3.5751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4437   -3.0902    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2525   -1.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0731   -1.8737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5580   -1.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2224   -0.4526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4019   -0.3664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9170   -1.0338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7073    0.2147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3718    0.9684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5278    0.1285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7099   -2.9424    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
 10 11  1  0  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
 10 30  2  0  0  0  0
 27 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02881

> <DATABASE_NAME>
drugbank

> <SMILES>
CC#CC(=O)NCCCC(=O)C1=NC(=C2N1C=CN=C2N)C1=CC=C(C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H19N5O4/c1-2-4-16(28)23-10-3-5-15(27)20-25-17(18-19(22)24-11-12-26(18)20)13-6-8-14(9-7-13)21(29)30/h6-9,11-12H,3,5,10H2,1H3,(H2,22,24)(H,23,28)(H,29,30)

> <INCHI_KEY>
YGJYXIRSCMPCRV-UHFFFAOYSA-N

> <FORMULA>
C21H19N5O4

> <MOLECULAR_WEIGHT>
405.414

> <EXACT_MASS>
405.143704112

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
43.215523331084434

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{8-amino-3-[4-(but-2-ynamido)butanoyl]imidazo[1,5-a]pyrazin-1-yl}benzoic acid

> <ALOGPS_LOGP>
1.70

> <JCHEM_LOGP>
0.9526378527890421

> <ALOGPS_LOGS>
-4.53

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.256474615263306

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9197469217436693

> <JCHEM_PKA_STRONGEST_BASIC>
2.8322563166541137

> <JCHEM_POLAR_SURFACE_AREA>
139.68

> <JCHEM_REFRACTIVITY>
111.99309999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.18e-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>
DBMET02881

> <NAME>
Acalabrutinib M2 Metabolite

> <UNII>
3CDZ8MTB7W

$$$$