6918508
  -OEChem-10051722563D

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    3.3451   -0.5066   -0.4289 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0489   -0.9848   -0.4097 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6575   -2.6535    0.2123 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5841   -0.2381   -0.7985 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6930   -4.0656    0.4703 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3016   -2.3969   -0.1517 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1276    0.8559   -0.8759 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6989    1.7349    0.3007 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4013    1.4104   -1.5172 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8521    2.0165    1.2692 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4948    1.7024   -0.4846 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0736    2.9143    1.5147 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3221   -1.4089   -0.2023 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0610   -1.8721   -0.1839 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2948   -3.1784    0.2445 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6271   -3.4984    0.4221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2713   -1.5519   -0.3615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6938    0.5910   -0.5805 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4296    0.4886    0.6049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0745    1.5280   -1.5470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5333    1.3137    0.8214 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7881    0.7105   -2.2681 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4899    2.7175    2.0314 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3343    2.1756   -1.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2867   -0.8269   -0.2355 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB12966

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN1CCC(CC1)NC1=NC=C2N=CN=C(NC3=CC=C(F)C(Cl)=C3)C2=N1

> <INCHI_IDENTIFIER>
InChI=1S/C18H19ClFN7/c1-27-6-4-11(5-7-27)25-18-21-9-15-16(26-18)17(23-10-22-15)24-12-2-3-14(20)13(19)8-12/h2-3,8-11H,4-7H2,1H3,(H,21,25,26)(H,22,23,24)

> <INCHI_KEY>
FTFRZXFNZVCRSK-UHFFFAOYSA-N

> <FORMULA>
C18H19ClFN7

> <MOLECULAR_WEIGHT>
387.85

> <EXACT_MASS>
387.1374495

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
39.41080423438122

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N8-(3-chloro-4-fluorophenyl)-N2-(1-methylpiperidin-4-yl)pyrimido[5,4-d][1,3]diazine-2,8-diamine

> <ALOGPS_LOGP>
2.98

> <JCHEM_LOGP>
2.8469026983333325

> <ALOGPS_LOGS>
-3.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.786004363116607

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.602362446273187

> <JCHEM_PKA_STRONGEST_BASIC>
8.447964006268737

> <JCHEM_POLAR_SURFACE_AREA>
78.86

> <JCHEM_REFRACTIVITY>
104.5046

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.68e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N8-(3-chloro-4-fluorophenyl)-N2-(1-methylpiperidin-4-yl)pyrimido[5,4-d][1,3]diazine-2,8-diamine

> <JCHEM_VEBER_RULE>
0

$$$$