46937119
  -OEChem-10051721133D

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    0.0231    2.0758   -0.1680 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7559    0.8898   -0.0338 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0758   -1.5314    0.2372 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6789   -1.5042    0.2094 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4194    3.3779   -0.2937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7167    3.3744   -0.3318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2864   -0.3242   -0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7122   -0.7538    1.2546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6819   -1.0166   -1.1469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5334   -1.8757    1.3671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3065   -0.0331    2.4993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5033   -2.1385   -1.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9289   -2.5680    0.2227 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8877   -2.3684    0.3955 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4184   -1.9417   -1.2634 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1780   -3.2007   -0.3052 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1645   -2.2194   -1.4035 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6602   -2.9479   -1.9803 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5606   -2.4961    0.3594 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB08057

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/VWJPPYCULHDHBB-HNNXBMFYSA-N/SDF?record_type=3d

> <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

$$$$