Mrv1909 11221922092D          

 42 46  0  0  1  0            999 V2000
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   -3.7771   -3.0663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.9917   -2.2463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7986   -2.4178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8849   -3.2383    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6385   -3.5739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3059   -3.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.4661   -1.9329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3798   -1.1124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6561   -1.4926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1410   -0.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8055   -0.0714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9850    0.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5001   -0.6526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8356   -1.4064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6494    0.7683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1344    1.4357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8290    0.8545    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4934    1.6082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9783    2.2756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6428    3.0293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8222    3.1155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3374    2.4481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9192   -3.0663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9192   -2.2414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
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  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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M  END
> <DATABASE_ID>
DBMET02887

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C29H30N8O4S/c1-17(42-16-20(30)29(40)41)15-23(38)36-13-4-5-21(36)27-35-24(25-26(31)33-12-14-37(25)27)18-7-9-19(10-8-18)28(39)34-22-6-2-3-11-32-22/h2-3,6-12,14-15,20-21H,4-5,13,16,30H2,1H3,(H2,31,33)(H,40,41)(H,32,34,39)/b17-15-/t20-,21+/m1/s1

> <INCHI_KEY>
VFUCKAAXZYKEQD-CWGXQPNUSA-N

> <FORMULA>
C29H30N8O4S

> <MOLECULAR_WEIGHT>
586.67

> <EXACT_MASS>
586.211072652

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_POLARIZABILITY>
62.07140943314309

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-3-{[(2Z)-4-[(2S)-2-(8-amino-1-{4-[(pyridin-2-yl)carbamoyl]phenyl}imidazo[1,5-a]pyrazin-3-yl)pyrrolidin-1-yl]-4-oxobut-2-en-2-yl]sulfanyl}propanoic acid

> <ALOGPS_LOGP>
0.13

> <JCHEM_LOGP>
-1.1759287991489107

> <ALOGPS_LOGS>
-4.55

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.511277261096353

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.6649545640450005

> <JCHEM_PKA_STRONGEST_BASIC>
9.088483396819411

> <JCHEM_POLAR_SURFACE_AREA>
181.82999999999998

> <JCHEM_REFRACTIVITY>
164.28060000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.66e-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>
DBMET02887

> <NAME>
Acalabrutinib M10 Metabolite (ACP-5461)

$$$$