11394238
  -OEChem-10051722393D

 49 51  0     1  0  0  0  0  0999 V2000
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   -2.6428    1.1294   -0.0109 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2433    3.2712    0.6792 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6059    2.0986   -0.4826 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0588   -0.0554   -0.8054 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3858   -1.9669   -1.1066 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4677   -0.7155    0.9511 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2292    1.5336   -0.6820 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7056    2.7929    0.0202 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1843    0.4102   -0.6100 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3398    3.2163   -0.5087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1614    0.8768   -1.1603 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5539    1.0769   -0.0750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8638    2.2497    0.1092 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0024   -0.9419   -0.3038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9494    1.2033    0.5708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6590   -0.0999    0.3482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5435   -1.1162    1.2899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4252   -0.2793   -0.7981 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3031   -2.8091   -0.5875 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3825   -1.5962    1.4071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9735   -2.5151   -0.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2028   -2.3278    1.0824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0847   -1.4908   -1.0052 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8422   -2.6719    0.6754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6786   -3.8103   -0.2864 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3923    1.7782   -1.7412 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4184    3.6179   -0.0837 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0555    0.0893    0.4319 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5066   -0.4680   -1.1804 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4166    3.5525   -1.5490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0454    4.0484    0.0886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0794    1.1099   -2.2285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8955    0.0731   -1.0575 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2882    1.8900   -0.1109 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3961    0.8209    0.9803 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7657   -0.2039   -1.7645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5129    2.0250    0.1115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8649    1.4101    1.6449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9444   -0.9816    2.1862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5170    0.5112   -1.5378 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7482   -1.4067    2.4106 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6031   -3.6249   -1.2365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1095   -3.1177    1.8229 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.6807   -3.7723    0.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1286   -4.6423    0.1667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7711   -4.0323   -1.3550 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2 14  1  0  0  0  0
  2 16  1  0  0  0  0
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 26 49  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12063

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=CC=C(COC(=O)N2CC[C@H](CNC3=NC=CC=N3)[C@H](F)C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H23FN4O2/c1-14-3-5-15(6-4-14)13-26-19(25)24-10-7-16(17(20)12-24)11-23-18-21-8-2-9-22-18/h2-6,8-9,16-17H,7,10-13H2,1H3,(H,21,22,23)/t16-,17-/m1/s1

> <INCHI_KEY>
RECBFDWSXWAXHY-IAGOWNOFSA-N

> <FORMULA>
C19H23FN4O2

> <MOLECULAR_WEIGHT>
358.417

> <EXACT_MASS>
358.18050416

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
38.0603498730553

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4-methylphenyl)methyl (3S,4R)-3-fluoro-4-{[(pyrimidin-2-yl)amino]methyl}piperidine-1-carboxylate

> <ALOGPS_LOGP>
2.78

> <JCHEM_LOGP>
2.630531355333334

> <ALOGPS_LOGS>
-3.43

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.625050799000743

> <JCHEM_PKA_STRONGEST_BASIC>
3.421658611209336

> <JCHEM_POLAR_SURFACE_AREA>
67.35

> <JCHEM_REFRACTIVITY>
98.2504

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.34e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4-methylphenyl)methyl (3S,4R)-3-fluoro-4-[(pyrimidin-2-ylamino)methyl]piperidine-1-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$