4814
  -OEChem-10061700193D

 48 50  0     0  0  0  0  0  0999 V2000
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    3.4111   -1.8074    0.9113 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6178   -0.7249    2.0193 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3412    0.2139    1.2937 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6564   -1.3248    0.0348 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6030    3.5761   -0.6315 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8966    2.1629   -1.6812 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1341   -1.6843    0.3651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2814   -1.7315    0.3763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0812   -1.2050    0.8539 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1493   -2.6901   -0.6011 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3758   -1.1208    0.8765 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4949    0.9207    1.8020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2663   -2.7372   -0.5900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9756   -0.8504    0.3861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5484   -1.2302    0.8848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0509   -3.2166   -1.0786 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2600    1.6075    0.7079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1829    0.5816   -0.0146 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2827    0.9510    0.0470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8694    1.6077    0.8586 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9547    2.9015    0.3444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6872    0.8959   -1.2583 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9731    1.6120   -0.9629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0710    2.9245    0.4596 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8631   -2.5197   -2.2411 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5978    2.9119   -1.2614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5821    3.1467   -0.8088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1147   -0.4410    1.6262 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1444    0.2200    2.3397 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1363    1.6506    2.5366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1754   -3.1966   -0.9665 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4951    0.7612    1.1745 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5572   -0.0677    0.3036 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1604    3.4588    0.8305 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7795    1.1252   -1.4992 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0263   -1.4547   -2.0471 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1933   -2.6458   -3.0976 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8250   -2.9821   -2.4787 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1049    3.4711   -2.0408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7579    4.1554   -1.1678 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 26  1  0  0  0  0
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 28 48  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13327

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC1=CC=C(C=C1C(=O)NCC1=CC=CN=C1)C(=O)NCC1=CC=CN=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H20N4O3/c1-28-19-7-6-17(20(26)24-13-15-4-2-8-22-11-15)10-18(19)21(27)25-14-16-5-3-9-23-12-16/h2-12H,13-14H2,1H3,(H,24,26)(H,25,27)

> <INCHI_KEY>
KYWCWBXGRWWINE-UHFFFAOYSA-N

> <FORMULA>
C21H20N4O3

> <MOLECULAR_WEIGHT>
376.416

> <EXACT_MASS>
376.15354052

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
39.25690195436823

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-methoxy-N1,N3-bis[(pyridin-3-yl)methyl]benzene-1,3-dicarboxamide

> <ALOGPS_LOGP>
1.04

> <JCHEM_LOGP>
0.9778086510000005

> <ALOGPS_LOGS>
-4.35

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.94909402198147

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.44477650976723

> <JCHEM_PKA_STRONGEST_BASIC>
5.1171479180514545

> <JCHEM_POLAR_SURFACE_AREA>
93.21

> <JCHEM_REFRACTIVITY>
105.38279999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.68e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
picotamide

> <JCHEM_VEBER_RULE>
0

$$$$