5457
  -OEChem-10061700123D

 43 44  0     0  0  0  0  0  0999 V2000
    4.5949    0.9138    0.9911 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3305   -0.0886   -1.0112 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4502   -3.4980    0.4564 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5803    2.1701   -0.4266 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0251    0.4829    0.5079 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6965   -1.4817   -0.9163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0671   -2.0923    0.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2175    0.2850   -1.8856 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0669    0.4530   -1.1180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0073    0.8967   -0.2786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8783   -4.0755    1.6722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0202   -4.2535   -0.7196 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9054   -0.6385   -0.9429 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3933    1.6970   -0.5969 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0951   -0.4831   -0.2315 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5831    1.8527    0.1145 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4341    0.7625    0.2970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2540    3.0923    0.2920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6544    1.4567    1.1977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3090    2.7910    1.1288 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4177   -0.2425    1.1405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7877   -1.6031   -0.9063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3558   -1.9866   -1.8256 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0213   -1.9949    0.3154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4127   -1.5493    1.2175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4474    1.1974   -2.4528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0686   -0.4739   -2.6657 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2177   -4.0637    1.6607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2201   -3.5275    2.5575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2108   -5.1117    1.8005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6375   -4.0336   -1.5959 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0349   -4.0858   -0.9653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1519   -5.3294   -0.5501 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6581   -1.6102   -1.3613 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7795    2.5739   -0.7657 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7103   -1.3704   -0.1294 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8474    2.8278    0.5144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9099    4.1141    0.1729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4711    1.1235    1.8291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8313    3.5512    1.6939 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9111   -1.0254    1.7151 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2974    0.0594    1.7182 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7800   -0.6062    0.1730 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 21  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  2 10  1  0  0  0  0
  3  7  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 10  1  0  0  0  0
  4 18  2  0  0  0  0
  5 10  2  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8  9  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 11 28  1  0  0  0  0
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 11 30  1  0  0  0  0
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 13 15  1  0  0  0  0
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 14 35  1  0  0  0  0
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 15 36  1  0  0  0  0
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 16 37  1  0  0  0  0
 18 20  1  0  0  0  0
 18 38  1  0  0  0  0
 19 20  2  0  0  0  0
 19 39  1  0  0  0  0
 20 40  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11235

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC1=CC=C(CN(CCN(C)C)C2=NC=CC=N2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H22N4O/c1-19(2)11-12-20(16-17-9-4-10-18-16)13-14-5-7-15(21-3)8-6-14/h4-10H,11-13H2,1-3H3

> <INCHI_KEY>
GULNIHOSWFYMRN-UHFFFAOYSA-N

> <FORMULA>
C16H22N4O

> <MOLECULAR_WEIGHT>
286.379

> <EXACT_MASS>
286.179361344

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
32.416040275498986

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[2-(dimethylamino)ethyl]-N-[(4-methoxyphenyl)methyl]pyrimidin-2-amine

> <ALOGPS_LOGP>
2.40

> <JCHEM_LOGP>
2.4220117106666663

> <ALOGPS_LOGS>
-2.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.618568624579826

> <JCHEM_POLAR_SURFACE_AREA>
41.49000000000001

> <JCHEM_REFRACTIVITY>
86.1918

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.33e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
thonzylamine

> <JCHEM_VEBER_RULE>
0

$$$$