6852206
  -OEChem-10051720593D

 46 47  0     0  0  0  0  0  0999 V2000
    7.1350   -0.4300    1.4691 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.5121    1.9880    1.5080 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9065   -1.3840   -1.2349 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3425    1.0910   -0.2962 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7592   -1.1735   -0.3026 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7090    0.6233   -0.6631 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0544    0.8582   -0.4770 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2993   -3.1694    0.7179 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7240   -2.0132    0.7552 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9726    0.6213   -0.4065 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6478    0.9521   -1.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3470    1.1535    0.8272 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8399   -0.2302   -1.0908 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5308   -0.0092   -0.6145 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0816   -0.5495   -0.5413 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5886    0.8342    1.3769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9745    0.0647   -0.3646 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4559   -0.0174    0.6926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9980   -1.2584    0.0219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2371   -1.8154    0.3184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2412    0.2821   -0.1808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3850   -1.0372    0.2176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1103    2.4316   -0.7103 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5963    1.3854    2.4200 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8154   -0.7799   -2.1527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4355    3.1585   -0.7935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6778   -1.5766    0.5147 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7180    0.9303   -2.1061 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3702    1.9832   -0.7590 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5526   -0.6505   -2.0517 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8707    1.2554    2.3392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7442    1.5990   -0.9472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1472   -1.9113    0.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6356    2.4470   -1.6989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4672    2.9456    0.0142 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2809    0.3888    2.0967 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0656    1.3145    3.4059 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7141    2.0268    2.4964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1843   -3.6036    0.9410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4493   -3.7138    0.7839 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4048    0.0076   -1.6732 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2678   -0.3663   -3.0054 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4970   -1.5529   -2.5181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2940    4.1957   -1.1100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1046    2.6608   -1.5033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9408    3.1515    0.1780 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 12  1  0  0  0  0
  2 24  1  0  0  0  0
  3 15  1  0  0  0  0
  3 25  1  0  0  0  0
  4 21  1  0  0  0  0
  4 23  1  0  0  0  0
  5 14  2  0  0  0  0
  6 14  1  0  0  0  0
  6 17  1  0  0  0  0
  6 32  1  0  0  0  0
  7 17  2  0  0  0  0
  7 21  1  0  0  0  0
  8 20  1  0  0  0  0
  8 39  1  0  0  0  0
  8 40  1  0  0  0  0
  9 27  3  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
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 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
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 13 30  1  0  0  0  0
 15 18  2  0  0  0  0
 16 18  1  0  0  0  0
 16 31  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 33  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  2  0  0  0  0
 22 27  1  0  0  0  0
 23 26  1  0  0  0  0
 23 34  1  0  0  0  0
 23 35  1  0  0  0  0
 24 36  1  0  0  0  0
 24 37  1  0  0  0  0
 24 38  1  0  0  0  0
 25 41  1  0  0  0  0
 25 42  1  0  0  0  0
 25 43  1  0  0  0  0
 26 44  1  0  0  0  0
 26 45  1  0  0  0  0
 26 46  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07272

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCOC1=NC(NC(=O)CC2=CC(OC)=C(Br)C=C2OC)=CC(N)=C1C#N

> <INCHI_IDENTIFIER>
InChI=1S/C18H19BrN4O4/c1-4-27-18-11(9-20)13(21)8-16(23-18)22-17(24)6-10-5-15(26-3)12(19)7-14(10)25-2/h5,7-8H,4,6H2,1-3H3,(H3,21,22,23,24)

> <INCHI_KEY>
GKODDLYLEKSDJL-UHFFFAOYSA-N

> <FORMULA>
C18H19BrN4O4

> <MOLECULAR_WEIGHT>
435.272

> <EXACT_MASS>
434.058967763

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0002456226378428872

> <JCHEM_AVERAGE_POLARIZABILITY>
40.25049881039181

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(4-amino-5-cyano-6-ethoxypyridin-2-yl)-2-(4-bromo-2,5-dimethoxyphenyl)acetamide

> <ALOGPS_LOGP>
2.50

> <JCHEM_LOGP>
2.696255653333333

> <ALOGPS_LOGS>
-4.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.848233008309156

> <JCHEM_PKA_STRONGEST_BASIC>
3.414760935042253

> <JCHEM_POLAR_SURFACE_AREA>
119.49000000000001

> <JCHEM_REFRACTIVITY>
106.29599999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.00e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$