Mrv1909 05201914262D          

 33 38  0  0  0  0            999 V2000
    4.9279    1.1104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135   -0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990   -0.5396    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    1.1104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.1104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    3.1729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    4.8229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    5.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279    6.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6424    5.6479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6424    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3569    6.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    6.8573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3673    6.6438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1538    5.8469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 N   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
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
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 13 14  2  0  0  0  0
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 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
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 20 23  1  0  0  0  0
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 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 23 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 29 32  1  0  0  0  0
 15 33  2  0  0  0  0
  8 33  1  0  0  0  0
M  END
> <DATABASE_ID>
DB14770

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=CN=CC(=N1)C1=CN2C=CN=C2C(NC2=CC=C(C=C2)N2CCN(CC2)C2COC2)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C23H25N9O/c24-21-12-25-11-19(28-21)20-13-32-6-5-26-23(32)22(29-20)27-16-1-3-17(4-2-16)30-7-9-31(10-8-30)18-14-33-15-18/h1-6,11-13,18H,7-10,14-15H2,(H2,24,28)(H,27,29)

> <INCHI_KEY>
XCIGZBVOUQVIPI-UHFFFAOYSA-N

> <FORMULA>
C23H25N9O

> <MOLECULAR_WEIGHT>
443.515

> <EXACT_MASS>
443.218206461

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
48.33357805462546

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-[8-({4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl}amino)imidazo[1,2-a]pyrazin-6-yl]pyrazin-2-amine

> <ALOGPS_LOGP>
2.06

> <JCHEM_LOGP>
1.121803093999999

> <ALOGPS_LOGS>
-3.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.370473074377957

> <JCHEM_PKA_STRONGEST_BASIC>
6.307723732997536

> <JCHEM_POLAR_SURFACE_AREA>
109.72999999999999

> <JCHEM_REFRACTIVITY>
126.89489999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.51e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-[8-({4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl}amino)imidazo[1,2-a]pyrazin-6-yl]pyrazin-2-amine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB14770

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Lanraplenib

> <SYNONYMS>
Lanraplenib

$$$$