11659487
  -OEChem-10051720593D

 43 45  0     0  0  0  0  0  0999 V2000
    2.9503    2.6847   -0.5307 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3910    0.5136    0.9656 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1954    1.8023    2.5741 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6229   -1.7439   -1.4088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4027   -2.1163   -0.6363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6027   -0.8377   -0.6372 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8771   -1.6627    0.0226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2635   -1.3137   -0.7006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4010   -3.2677    0.1512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9973    0.4847   -0.2340 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0585   -0.8297   -0.0428 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8786   -2.8141    0.8100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2604   -3.6166    0.8744 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9327    0.5425   -0.2580 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3222   -1.3995    0.1098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1017    1.5518   -1.0987 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0717    1.3455   -0.3205 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4611   -0.5968    0.0474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5334    2.7557   -0.6975 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3358    0.7758   -0.1676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8507    1.7004    1.3217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8940    2.8399    0.5344 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6286    3.2016   -0.6784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3277   -1.2542   -2.3467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1538   -2.6549   -1.7147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9483   -1.3552    0.2673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4978   -0.6657   -1.2481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2836   -0.4466   -1.3559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2832   -3.8992    0.2129 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7318   -3.1089    1.4148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2624   -4.5089    1.4935 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9402    0.9699   -0.3305 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4708   -2.4669    0.2482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6006    1.4729   -2.0580 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4460   -1.0407    0.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5874    3.6263   -1.3440 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2268    1.3958   -0.2169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4488    3.7764    0.8541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1703    0.9688    3.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1732    2.7037    3.0348 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0565    3.0883    0.2472 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1172    2.7727   -1.5468 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7219    4.2767   -0.8642 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 23  1  0  0  0  0
  2 10  2  0  0  0  0
  2 21  1  0  0  0  0
  3 21  1  0  0  0  0
  3 39  1  0  0  0  0
  3 40  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8 28  1  0  0  0  0
  9 13  2  0  0  0  0
  9 29  1  0  0  0  0
 10 16  1  0  0  0  0
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 11 15  1  0  0  0  0
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 19 22  1  0  0  0  0
 19 36  1  0  0  0  0
 20 37  1  0  0  0  0
 21 22  2  0  0  0  0
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 23 41  1  0  0  0  0
 23 42  1  0  0  0  0
 23 43  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07245

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC1=CC=CC(=C1)C1=CC(CCC2=CC=CC(N)=N2)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H20N2O/c1-23-19-9-3-7-17(14-19)16-6-2-5-15(13-16)11-12-18-8-4-10-20(21)22-18/h2-10,13-14H,11-12H2,1H3,(H2,21,22)

> <INCHI_KEY>
AEVBKBAFFJKFJZ-UHFFFAOYSA-N

> <FORMULA>
C20H20N2O

> <MOLECULAR_WEIGHT>
304.3856

> <EXACT_MASS>
304.157563272

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.7039012496019147

> <JCHEM_AVERAGE_POLARIZABILITY>
35.14170587102249

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-(2-{3'-methoxy-[1,1'-biphenyl]-3-yl}ethyl)pyridin-2-amine

> <ALOGPS_LOGP>
4.57

> <JCHEM_LOGP>
4.420937715000001

> <ALOGPS_LOGS>
-5.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.376075161651449

> <JCHEM_POLAR_SURFACE_AREA>
48.14

> <JCHEM_REFRACTIVITY>
94.42880000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.05e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$