46937031
  -OEChem-10051720523D

 52 55  0     1  0  0  0  0  0999 V2000
    3.9766    3.0024    0.3138 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5461   -1.8607   -1.5632 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1031   -1.1272    2.7867 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0604    0.8879    0.3615 N   0  0  3  0  0  0  0  0  0  0  0  0
   -1.5892   -1.1361    1.0205 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6361   -1.5438   -0.1738 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2449   -2.8977   -1.0895 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1551    1.3596   -0.2034 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6283    1.7119   -2.3764 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1386   -0.2635    0.3495 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6819   -0.5661    1.8046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0970    0.0815   -0.5292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2382   -0.9331   -0.3912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4738   -1.5667    1.8650 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3568    0.7189   -0.1163 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6343    2.1901    0.8696 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7963   -0.5234   -0.6090 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8447   -1.6703   -0.6125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8433   -0.9470    1.5956 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2922    1.7773   -0.1318 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1140    2.3764    2.2963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9439   -0.5015    0.7180 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1086   -0.6850   -1.0902 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5942    1.6150   -0.6099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7874   -1.5165    0.0168 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0021    0.3820   -1.0895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1520    0.8139    0.5609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4545   -0.9098   -1.2147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7662    0.5421   -0.9978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7957    1.1893   -1.7603 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5229   -0.9295    2.4073 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3016    0.3427    2.2791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5148    1.0602   -0.2760 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2018    0.1428   -1.5838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7957   -1.6854    2.9048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1577   -2.5562    1.5152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9452   -1.9083   -0.7972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0972   -0.5941   -0.9746 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5430    2.2562    0.9151 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9048    3.0164    0.2050 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8167    3.3683    2.6541 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2013    2.3100    2.3928 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6986    1.6497    2.9962 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6008   -3.6816   -1.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1757   -3.0744   -1.4498 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2831    2.4543   -0.6049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1913   -2.3851   -0.2853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5535   -1.8770    0.7141 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0125    0.2471   -1.4629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3643   -1.4626   -1.4715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7770   -0.9720   -2.0755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5301    1.5381    1.0782 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 23  1  0  0  0  0
  3 19  2  0  0  0  0
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  6 18  2  0  0  0  0
  7 18  1  0  0  0  0
  7 44  1  0  0  0  0
  7 45  1  0  0  0  0
  8 27  1  0  0  0  0
  8 29  2  0  0  0  0
  9 30  3  0  0  0  0
 10 11  1  0  0  0  0
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 29 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06879

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCN1C2=C(F)C=CC(F)=C2C(N)=NC11CCN(CC1)C(=O)C1=CN=C(CC1)C#N

> <INCHI_IDENTIFIER>
InChI=1S/C21H22F2N6O/c1-2-29-18-16(23)6-5-15(22)17(18)19(25)27-21(29)7-9-28(10-8-21)20(30)13-3-4-14(11-24)26-12-13/h5-6,12H,2-4,7-10H2,1H3,(H2,25,27)

> <INCHI_KEY>
QCFIRACCCDFXIP-UHFFFAOYSA-N

> <FORMULA>
C21H22F2N6O

> <MOLECULAR_WEIGHT>
412.4358

> <EXACT_MASS>
412.182315766

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.04061484146019854

> <JCHEM_AVERAGE_POLARIZABILITY>
41.29028976572466

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-({4'-amino-1'-ethyl-5',8'-difluoro-1'H-spiro[piperidine-4,2'-quinazolin]-1-yl}carbonyl)-3,4-dihydropyridine-2-carbonitrile

> <ALOGPS_LOGP>
2.15

> <JCHEM_LOGP>
2.739703622333333

> <ALOGPS_LOGS>
-3.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
5.626690451282936

> <JCHEM_POLAR_SURFACE_AREA>
98.07999999999998

> <JCHEM_REFRACTIVITY>
108.7911

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.33e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$