447098
  -OEChem-10051719543D

 35 37  0     0  0  0  0  0  0999 V2000
    0.3853   -0.2170   -1.3948 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4066    0.2784    0.8239 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8803   -0.2468    0.8865 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2204    1.7592   -0.2743 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1875    1.8924   -1.4099 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2669    1.6456    0.8602 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7757   -0.1786   -0.2614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5811   -0.8151   -0.6406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7344   -0.8461    0.5181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0833    1.1293   -0.6253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3346   -2.1256   -0.2434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4618   -2.1569    0.9018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2762   -2.7969    0.5288 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6461   -0.0923   -0.8391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0609    1.0231    0.4704 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5694   -1.1058   -1.0253 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9523    1.0427   -0.1089 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1667    0.1564    0.2760 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8399   -0.9805   -0.4632 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2228    1.1681    0.4532 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6739    1.4664    1.5674 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5493   -2.6771   -0.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1833   -2.7052    1.5047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0963   -3.8231    0.8362 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3416   -1.9793   -1.6283 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2240    1.8341    0.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5736   -1.7682   -0.6113 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4095    2.0766    1.0155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6219    1.4130   -2.0990 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.4506    2.5971    0.5731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9326    1.1320    1.4209 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7046    1.3957    1.9302 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0291    1.5428    2.4494 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6185    2.3584    0.9342 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 14  1  0  0  0  0
  2 18  1  0  0  0  0
  2 21  1  0  0  0  0
  3  9  1  0  0  0  0
  3 15  2  0  0  0  0
  4 10  2  0  0  0  0
  4 15  1  0  0  0  0
  5 10  1  0  0  0  0
  5 29  1  0  0  0  0
  5 30  1  0  0  0  0
  6 15  1  0  0  0  0
  6 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  1  0  0  0  0
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 13 24  1  0  0  0  0
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 17 26  1  0  0  0  0
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 18 20  1  0  0  0  0
 19 27  1  0  0  0  0
 20 28  1  0  0  0  0
 21 33  1  0  0  0  0
 21 34  1  0  0  0  0
 21 35  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02402

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC1=CC=C(OC2=CC=CC3=NC(N)=NC(N)=C23)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H14N4O2/c1-20-9-5-7-10(8-6-9)21-12-4-2-3-11-13(12)14(16)19-15(17)18-11/h2-8H,1H3,(H4,16,17,18,19)

> <INCHI_KEY>
CPZJZAIZIMCJRC-UHFFFAOYSA-N

> <FORMULA>
C15H14N4O2

> <MOLECULAR_WEIGHT>
282.2973

> <EXACT_MASS>
282.111675712

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.803135409525421

> <JCHEM_AVERAGE_POLARIZABILITY>
28.889957291061922

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(4-methoxyphenoxy)quinazoline-2,4-diamine

> <ALOGPS_LOGP>
2.46

> <JCHEM_LOGP>
2.383070099666667

> <ALOGPS_LOGS>
-2.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.481448812347537

> <JCHEM_PKA_STRONGEST_BASIC>
7.282947748677278

> <JCHEM_POLAR_SURFACE_AREA>
96.28

> <JCHEM_REFRACTIVITY>
81.16480000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.47e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$