5289109
  -OEChem-10051720413D

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   -3.2883    0.7492   -1.4148 N   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5673    0.0468    0.8522 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5342    0.2374   -1.9267 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6469   -1.1604    0.1685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6415   -1.1593   -0.1738 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5965   -1.3204   -0.8406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5955   -1.3297    0.8295 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4236    1.0966    0.5413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4228    1.0983   -0.5332 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3732    0.9366   -0.4677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3768    0.9279    0.4700 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2490   -0.0805    0.9710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2644   -0.0791   -0.9758 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0640    0.5879    0.4622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0536    0.6039   -0.4518 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6903   -2.6130   -1.5790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6892   -2.6281    1.5575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0076   -0.1466   -0.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0106    2.5384    0.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3642   -0.7330    2.4494 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9026    0.9242    2.6966 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1720    1.7569   -1.3577 H   0  0  0  0  0  0  0  0  0  0  0  0
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 28 50  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04759

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=CC(CNC(=O)C2=CC(=NC=N2)C(=O)NCC2=CC=CC(C)=C2)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H22N4O2/c1-15-5-3-7-17(9-15)12-23-21(27)19-11-20(26-14-25-19)22(28)24-13-18-8-4-6-16(2)10-18/h3-11,14H,12-13H2,1-2H3,(H,23,27)(H,24,28)

> <INCHI_KEY>
GTBUZLPQANSGGE-UHFFFAOYSA-N

> <FORMULA>
C22H22N4O2

> <MOLECULAR_WEIGHT>
374.4357

> <EXACT_MASS>
374.174275968

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-8.806290121035166e-07

> <JCHEM_AVERAGE_POLARIZABILITY>
41.81441788051208

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N4,N6-bis[(3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide

> <ALOGPS_LOGP>
1.97

> <JCHEM_LOGP>
3.445857840666667

> <ALOGPS_LOGS>
-4.70

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.099404551088417

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.093821370437741

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3195712101988941

> <JCHEM_POLAR_SURFACE_AREA>
83.97999999999999

> <JCHEM_REFRACTIVITY>
109.2361

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.51e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$