15983988
  -OEChem-05201911143D

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   -1.3640    0.3196    0.0729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3616    1.0714   -0.4221 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7623    0.1097    1.2914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2536    2.3369    0.9751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4015    2.5365   -0.2664 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8781   -0.0602    0.2951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2972    4.5245    0.6419 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0029   -0.8171    0.5992 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7544    0.5630   -0.9412 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0191   -0.9533   -0.3465 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7707    0.4272   -1.8869 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9031   -0.3310   -1.5895 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1464   -1.4642    1.8679 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB15323

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN1C(=O)C=C(N2CCC[C@@H](N)C2)N(CC2=CC(F)=CC=C2C#N)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H20FN5O2/c1-22-17(25)8-16(23-6-2-3-15(21)11-23)24(18(22)26)10-13-7-14(19)5-4-12(13)9-20/h4-5,7-8,15H,2-3,6,10-11,21H2,1H3/t15-/m1/s1

> <INCHI_KEY>
IWYJYHUNXVAVAA-OAHLLOKOSA-N

> <FORMULA>
C18H20FN5O2

> <MOLECULAR_WEIGHT>
357.389

> <EXACT_MASS>
357.160103067

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
35.5602395749157

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-({6-[(3R)-3-aminopiperidin-1-yl]-3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl}methyl)-4-fluorobenzonitrile

> <ALOGPS_LOGP>
0.83

> <JCHEM_LOGP>
1.298342088666667

> <ALOGPS_LOGS>
-3.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.465537846035234

> <JCHEM_POLAR_SURFACE_AREA>
93.67000000000002

> <JCHEM_REFRACTIVITY>
104.4796

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.15e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-14-fluoro-2-methyl-6,9,10,19-tetraazapentacyclo[14.2.1.0^{2,6}.0^{8,18}.0^{12,17}]nonadeca-1(18),8,12(17),13,15-pentaen-11-one

> <JCHEM_VEBER_RULE>
0

$$$$