KSM
  Mrv0541 02241213502D          

 30 34  0  0  0  0            999 V2000
   -0.4519    2.0147    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.8865    2.7159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4965    3.4429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9311    4.1442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7557    4.1184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1457    3.3914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9703    3.3657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7111    2.6902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1011    1.9632    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6664    1.2619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0564    0.5349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8577    0.3383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9182   -0.4845    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8418    1.2877    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4072    0.5864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4174    0.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8520   -0.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4620   -0.8160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3626   -0.8418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7972   -0.1406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6218   -0.1663    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1544   -0.7964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8966   -1.5173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7212   -1.4915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1558   -2.1928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7658   -2.9198    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9412   -2.9455    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5512   -3.6725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5066   -2.2443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2488   -3.4419    0.0000 H   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
  2  8  1  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  1  0  0  0  0
  6  8  2  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
 10 14  2  0  0  0  0
 11 12  2  0  0  0  0
 11 21  1  0  0  0  0
 12 13  1  0  0  0  0
 13 22  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 23  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
 23 29  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  1  0  0  0
 27 29  1  0  0  0  0
 27 30  1  6  0  0  0
M  END
> <DATABASE_ID>
DB08057

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(C)CN(CCN1)C1=CC=C2N=C(NC3=C(C)C=CC=C3Cl)C3=CN=CN3C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H23ClN6/c1-14-4-3-5-17(23)21(14)27-22-20-11-24-13-29(20)19-10-16(6-7-18(19)26-22)28-9-8-25-15(2)12-28/h3-7,10-11,13,15,25H,8-9,12H2,1-2H3,(H,26,27)/t15-/m0/s1

> <INCHI_KEY>
VWJPPYCULHDHBB-HNNXBMFYSA-N

> <FORMULA>
C22H23ClN6

> <MOLECULAR_WEIGHT>
406.911

> <EXACT_MASS>
406.167272473

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.7958690247887699

> <JCHEM_AVERAGE_POLARIZABILITY>
44.480260214478776

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(2-chloro-6-methylphenyl)-8-[(3S)-3-methylpiperazin-1-yl]imidazo[1,5-a]quinoxalin-4-amine

> <ALOGPS_LOGP>
3.79

> <JCHEM_LOGP>
3.739001335666667

> <ALOGPS_LOGS>
-4.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
2

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.324076293187801

> <JCHEM_PKA_STRONGEST_BASIC>
8.96336940385257

> <JCHEM_POLAR_SURFACE_AREA>
57.49

> <JCHEM_REFRACTIVITY>
118.38399999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.57e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08057

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-(2-chloro-6-methylphenyl)-8-[(3S)-3-methylpiperazin-1-yl]imidazo[1,5-a]quinoxalin-4-amine

$$$$