Mrv1909 11221922292D          

 33 36  0  0  1  0            999 V2000
    2.4944   -6.5663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7099   -6.3114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9252   -6.0565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1406   -5.8015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0308   -4.9946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4724   -6.3536    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3861   -7.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1399   -7.5096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6919   -6.8966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2794   -6.1820    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6150   -5.4284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2025   -4.7139    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7545   -4.1008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5081   -4.4364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4219   -5.2569    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9293   -4.5858    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2618   -4.1008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3481   -3.2804    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5830   -3.2938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1961   -2.7418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0245   -1.9348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2399   -1.6799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6268   -2.2319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7983   -3.0389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0683   -0.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2838   -0.6180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6815   -0.3208    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5099    0.4860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1231    1.0380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9515    1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1669    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5538    1.5479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7254    0.7409    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  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
 16 17  2  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 13 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 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
 19 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  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
 28 33  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02889

> <DATABASE_NAME>
drugbank

> <SMILES>
CC#CC(=O)N1CCC[C@H]1C1=NC(=C(N1)C(N)=N)C1=CC=C(C=C1)C(=O)NC1=CC=CC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C24H23N7O2/c1-2-6-19(32)31-14-5-7-17(31)23-29-20(21(30-23)22(25)26)15-9-11-16(12-10-15)24(33)28-18-8-3-4-13-27-18/h3-4,8-13,17H,5,7,14H2,1H3,(H3,25,26)(H,29,30)(H,27,28,33)/t17-/m0/s1

> <INCHI_KEY>
SKTIXIBUDXUIMG-KRWDZBQOSA-N

> <FORMULA>
C24H23N7O2

> <MOLECULAR_WEIGHT>
441.495

> <EXACT_MASS>
441.191323009

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
48.426303711554624

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-{2-[(2S)-1-(but-2-ynoyl)pyrrolidin-2-yl]-5-carbamimidoyl-1H-imidazol-4-yl}-N-(pyridin-2-yl)benzamide

> <ALOGPS_LOGP>
1.60

> <JCHEM_LOGP>
-0.9441436581917291

> <ALOGPS_LOGS>
-4.48

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.421626747032645

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.440103460566219

> <JCHEM_PKA_STRONGEST_BASIC>
15.130112507107514

> <JCHEM_POLAR_SURFACE_AREA>
140.85000000000002

> <JCHEM_REFRACTIVITY>
137.08539999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.45e-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>
DBMET02889

> <NAME>
Acalabrutinib M37 Metabolite

> <UNII>
P4Z8WQ5J5F

$$$$