Mrv1909 11221922042D          

 46 50  0  0  1  0            999 V2000
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   -3.7771   -3.0664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4915   -3.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4915   -4.3039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7771   -4.7164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.2922   -5.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0992   -5.7084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5117   -4.9940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9597   -4.3809    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1312   -3.5739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5792   -2.9608    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -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
   -8.3060   -3.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2198   -2.2685    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -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   -0.0715    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   -0.6527    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
   -2.8223    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
   -2.6729    1.6944    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6336   -4.3039    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6336   -3.4789    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3481   -3.0664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0626   -3.4789    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9192   -3.0664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2047   -3.4789    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9192   -2.2414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5097   -3.0664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2241   -3.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9386   -3.0664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2241   -4.3039    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
  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
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 11 15  1  0  0  0  0
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 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
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 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
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 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
 37 36  1  6  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39  2  1  0  0  0  0
 37 40  1  0  0  0  0
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 40 42  2  0  0  0  0
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 44 46  2  0  0  0  0
 44 45  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02886

> <DATABASE_NAME>
drugbank

> <SMILES>
C\C(SC[C@@H](N)C(=O)NCC(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/C31H33N9O5S/c1-18(46-17-21(32)31(45)36-16-25(42)43)15-24(41)39-13-4-5-22(39)29-38-26(27-28(33)35-12-14-40(27)29)19-7-9-20(10-8-19)30(44)37-23-6-2-3-11-34-23/h2-3,6-12,14-15,21-22H,4-5,13,16-17,32H2,1H3,(H2,33,35)(H,36,45)(H,42,43)(H,34,37,44)/b18-15-/t21-,22+/m1/s1

> <INCHI_KEY>
SABSCBURWCAQPS-NVELYFHPSA-N

> <FORMULA>
C31H33N9O5S

> <MOLECULAR_WEIGHT>
643.72

> <EXACT_MASS>
643.232536373

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
67.10301389584485

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(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}propanamido]acetic acid

> <ALOGPS_LOGP>
0.09

> <JCHEM_LOGP>
-2.294882678439103

> <ALOGPS_LOGS>
-4.56

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.841017034357881

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6447548811381907

> <JCHEM_PKA_STRONGEST_BASIC>
8.008815802025739

> <JCHEM_POLAR_SURFACE_AREA>
210.92999999999998

> <JCHEM_REFRACTIVITY>
177.08410000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.78e-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>
DBMET02886

> <NAME>
Acalabrutinib M7 Metabolite (ACP-5531)

$$$$