6433114
  -OEChem-10051722573D

 54 56  0     0  0  0  0  0  0999 V2000
    8.7937    2.2335   -0.1223 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3310    0.1365   -0.1171 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0600    0.1440   -0.3400 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5514   -1.8190    0.1348 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9593   -1.7450    0.1917 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2756   -0.6817   -0.3434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1246    1.1803    0.7001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5217    0.1719   -0.5839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3330    2.0949    0.4935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6302    1.2960    0.4401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8741   -0.6922   -0.1560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6061    0.1518   -0.2730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3514   -0.7084   -0.1048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0798    0.1413   -0.1864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8157   -0.6992   -0.0542 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5520   -0.4789   -0.0163 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6976    0.2875   -0.0714 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8850   -0.4066    0.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1555    0.2769   -0.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7721   -2.3793    0.2312 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7398    0.7431    1.1768 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8055    0.4745   -1.2233 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8134   -3.8602    0.3991 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9677    1.4037    1.1364 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0335    1.1349   -1.2636 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6145    1.5996   -0.0838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3805   -1.2266    0.6041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2156   -1.4290   -1.1440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2623    1.8507    0.6702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1653    0.7325    1.7016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4846    0.5998   -1.5938 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4169   -0.4585   -0.5369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3860    2.8291    1.3056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2131    2.6590   -0.4405 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4682    1.9550    0.1884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8394    0.8710    1.4294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8468   -1.4662   -0.9333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8975   -1.2062    0.8138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5782    0.6607   -1.2446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5503    0.9185    0.5048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3279   -1.4793   -0.8844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3832   -1.2255    0.8620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0504    0.6874   -1.1376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0867    0.9083    0.5983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8365   -1.2290    0.9065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7870   -1.4334   -0.8694 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6579    1.3634   -0.1932 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2493    0.5984    2.1367 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3668    0.1182   -2.1525 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8406   -4.2491    0.7162 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0847   -4.3327   -0.5496 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5537   -4.1381    1.1557 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4206    1.7655    2.0548 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5376    1.2874   -2.2134 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  2 15  1  0  0  0  0
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  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 11  1  0  0  0  0
  4 16  2  0  0  0  0
  4 20  1  0  0  0  0
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  7  9  1  0  0  0  0
  7 29  1  0  0  0  0
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 25 54  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13032

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=NC(=CC(OCCCCCN2CCCCC2)=N1)C1=CC=C(F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H28FN3O/c1-17-23-20(18-8-10-19(22)11-9-18)16-21(24-17)26-15-7-3-6-14-25-12-4-2-5-13-25/h8-11,16H,2-7,12-15H2,1H3

> <INCHI_KEY>
SZSHJTJCJOWMHM-UHFFFAOYSA-N

> <FORMULA>
C21H28FN3O

> <MOLECULAR_WEIGHT>
357.473

> <EXACT_MASS>
357.221640697

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
41.45007725713754

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(4-fluorophenyl)-2-methyl-6-{[5-(piperidin-1-yl)pentyl]oxy}pyrimidine

> <ALOGPS_LOGP>
4.74

> <JCHEM_LOGP>
4.941070317666666

> <ALOGPS_LOGS>
-4.40

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.81819983910985

> <JCHEM_POLAR_SURFACE_AREA>
38.25000000000001

> <JCHEM_REFRACTIVITY>
103.37610000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.41e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(4-fluorophenyl)-2-methyl-6-{[5-(piperidin-1-yl)pentyl]oxy}pyrimidine

> <JCHEM_VEBER_RULE>
1

$$$$