204104
  -OEChem-12152015023D

 50 53  0     1  0  0  0  0  0999 V2000
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    1.3799   -0.2894    0.3194 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9453   -0.7933    0.1160 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6914   -3.0760   -0.0841 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2276   -1.3033   -0.0827 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1283    0.1377   -0.8837 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4132    0.6011    1.4803 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4467    0.8156   -0.5333 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8580    0.7988    1.9265 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7733    1.1583    0.7898 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2504    1.0737   -1.7300 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3507   -1.2259    0.1843 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3675    1.1061   -1.5556 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0026    1.7757    1.0675 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6569   -2.5895    0.1205 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5819    1.7305   -1.2709 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8988    2.0668    0.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4013   -3.4648   -0.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0653   -3.0668    0.1920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8886   -1.7456   -0.0140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1617   -4.9367   -0.0925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8108   -0.0230   -0.0446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0062    0.2227   -0.7229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1953    1.0059    0.6713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5837    1.4917   -0.6856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7727    2.2751    0.7087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9671    2.5180    0.0303 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3730   -0.7497   -1.4816 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8399    0.1802    2.3157 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9505    1.5616    1.2224 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2308   -0.1294    2.3781 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8854    1.5779    2.6974 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7556    1.3725   -2.6547 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3125    0.5876   -2.0187 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9952    1.9891   -1.1842 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1430    0.8421   -2.5863 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2697    2.0281    2.0909 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2808    1.9494   -2.0729 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8462    2.5473    0.2661 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1486   -4.0001    0.7582 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4587   -3.2332   -0.8160 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7256   -2.3627    0.7081 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5412   -5.1775   -0.8964 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2230   -5.3171    0.8589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0946   -5.4701   -0.3062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8727   -2.0527   -0.3146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4968   -0.5678   -1.2854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2895    0.8520    1.2486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5134    1.6815   -1.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2981    3.0722    1.2734 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
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 26 50  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16308

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1N(CCC2=C1C=CC=C2)C1=NC(NC2=CC=C(F)C=C2)=NC(C)=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C22H23FN4/c1-14-15(2)24-22(25-19-10-8-18(23)9-11-19)26-21(14)27-13-12-17-6-4-5-7-20(17)16(27)3/h4-11,16H,12-13H2,1-3H3,(H,24,25,26)

> <INCHI_KEY>
LECZXZOBEZITCL-UHFFFAOYSA-N

> <FORMULA>
C22H23FN4

> <MOLECULAR_WEIGHT>
362.452

> <EXACT_MASS>
362.19067492

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.1218594303330942

> <JCHEM_AVERAGE_POLARIZABILITY>
40.16755351799394

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(4-fluorophenyl)-4,5-dimethyl-6-(1-methyl-1,2,3,4-tetrahydroisoquinolin-2-yl)pyrimidin-2-amine

> <ALOGPS_LOGP>
5.17

> <JCHEM_LOGP>
5.839378785000002

> <ALOGPS_LOGS>
-4.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.28863761263117

> <JCHEM_PKA_STRONGEST_BASIC>
5.974802959220642

> <JCHEM_POLAR_SURFACE_AREA>
41.050000000000004

> <JCHEM_REFRACTIVITY>
108.08670000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.07e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
revaprazan

> <JCHEM_VEBER_RULE>
0

$$$$