54369
  -OEChem-10051720203D

 43 45  0     0  0  0  0  0  0999 V2000
    2.2091   -2.2133    1.2354 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6620    2.0973   -1.1721 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2076    1.1559    1.0093 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4996    1.4408    1.1741 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0279    0.1485   -0.1653 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2545   -1.4365   -1.6772 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8201    1.7443    1.3541 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9680   -1.0886   -1.0785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2585   -0.4557   -0.5193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5352   -0.8042   -0.9233 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2604   -0.5536   -0.4926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6426   -0.1618   -0.3503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1504    0.5244    0.4443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4475    0.8245    0.6237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6354   -1.8706   -1.9713 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8056   -1.1480    0.6309 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8640    0.5289   -1.1075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9567   -0.4573   -0.7043 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0530    1.0335   -0.5808 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9947   -0.6433    1.1574 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6183    0.4475    0.5516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7297    1.0756    0.7559 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8556   -2.7499    2.3878 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8751    2.5618   -0.5819 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0054   -0.9259   -2.1643 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9420   -2.1745   -0.9214 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7874    0.8874    0.8466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0916   -1.4824   -2.8860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6807   -2.2699   -2.3206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1506   -2.7546   -1.5858 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4267    0.9902   -1.9888 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4908   -1.0469    2.0334 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5391    0.7896    1.0117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0338   -1.2009   -2.6372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0910   -2.4004   -1.4128 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8433   -3.1562    2.1446 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2451   -3.5890    2.7375 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8926   -2.0223    3.2057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6456    2.4523    2.0538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7621    1.5076    1.0748 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6610    1.8000   -0.6246 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7114    2.9329    0.4356 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2209    3.4113   -1.1799 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 23  1  0  0  0  0
  2 19  1  0  0  0  0
  2 24  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  2  0  0  0  0
  4 14  1  0  0  0  0
  4 22  2  0  0  0  0
  5 18  2  0  0  0  0
  5 22  1  0  0  0  0
  6 18  1  0  0  0  0
  6 34  1  0  0  0  0
  6 35  1  0  0  0  0
  7 22  1  0  0  0  0
  7 39  1  0  0  0  0
  7 40  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  2  0  0  0  0
 10 12  2  0  0  0  0
 10 15  1  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 12 14  1  0  0  0  0
 12 18  1  0  0  0  0
 13 27  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 20  1  0  0  0  0
 17 19  2  0  0  0  0
 17 31  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  2  0  0  0  0
 20 32  1  0  0  0  0
 21 33  1  0  0  0  0
 23 36  1  0  0  0  0
 23 37  1  0  0  0  0
 23 38  1  0  0  0  0
 24 41  1  0  0  0  0
 24 42  1  0  0  0  0
 24 43  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03695

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC1=CC(CC2=C(C)C3=C(N=C2)N=C(N)N=C3N)=C(OC)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H19N5O2/c1-9-11(6-10-7-12(23-2)4-5-13(10)24-3)8-20-16-14(9)15(18)21-17(19)22-16/h4-5,7-8H,6H2,1-3H3,(H4,18,19,20,21,22)

> <INCHI_KEY>
VJXSSYDSOJBUAV-UHFFFAOYSA-N

> <FORMULA>
C17H19N5O2

> <MOLECULAR_WEIGHT>
325.3651

> <EXACT_MASS>
325.153874877

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0008032451008627892

> <JCHEM_AVERAGE_POLARIZABILITY>
34.37390805322165

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-[(2,5-dimethoxyphenyl)methyl]-5-methylpyrido[2,3-d]pyrimidine-2,4-diamine

> <ALOGPS_LOGP>
2.23

> <JCHEM_LOGP>
2.4376591946666664

> <ALOGPS_LOGS>
-3.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.064832719703016

> <JCHEM_PKA_STRONGEST_BASIC>
2.6556569522820843

> <JCHEM_POLAR_SURFACE_AREA>
109.17

> <JCHEM_REFRACTIVITY>
95.58149999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.40e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$