444617
  -OEChem-10051719583D

 45 47  0     1  0  0  0  0  0999 V2000
    2.0397   -2.4945    0.9928 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4631    1.7754   -2.1913 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7535    1.2066    2.0877 N   0  0  3  0  0  0  0  0  0  0  0  0
   -2.3702    2.1457    0.3630 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9942    0.8940   -0.7128 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8387   -1.5043   -0.8656 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0101   -2.6336    0.0896 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6491   -0.3583   -1.8096 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7359    0.1354    2.0669 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2620   -0.1279    0.6839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4496    1.0884    1.3771 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3875   -1.4306    0.2159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9307   -0.1439    0.9710 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0383    2.3969    2.8717 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6206    0.9512   -0.1157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1370   -0.2163    0.2593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2032    2.1956    1.0496 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1115    0.7242   -1.4014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8431    0.9563   -0.0340 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8783   -1.6575   -1.0699 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2404   -0.5802   -1.8786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6850   -1.4179   -0.1828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4329   -0.3244   -1.0930 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0577   -3.0516    1.8218 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9556    1.4714   -3.4953 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3105   -0.7555    2.5425 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6040    0.3918    2.6890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4070   -1.0540    1.2364 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1879    2.6627    3.5097 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2768    3.2440    2.2196 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8951    2.2498    3.5382 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5405    1.9732    0.2443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9063    3.2054    1.3133 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9801   -2.6715   -1.4476 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6138   -0.8281   -2.8662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9983   -2.6408    0.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750   -3.4748   -0.2323 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8572   -3.4778    1.2075 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124   -3.8513    2.4197 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4684   -2.2960    2.4989 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1952    0.9742   -4.1070 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8899    0.9015   -3.4499 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1860    2.4238   -3.9839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1346    0.5061   -2.0059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0202   -1.2467   -2.1171 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 24  1  0  0  0  0
  2 18  1  0  0  0  0
  2 25  1  0  0  0  0
  3  9  1  0  0  0  0
  3 11  1  0  0  0  0
  3 14  1  0  0  0  0
  4 17  2  0  0  0  0
  4 19  1  0  0  0  0
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  5 23  1  0  0  0  0
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 25 43  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02583

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC1=CC(CN(C)C2=CC3=C(N=C2)N=C(N)N=C3N)=C(OC)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H20N6O2/c1-23(9-10-6-12(24-2)4-5-14(10)25-3)11-7-13-15(18)21-17(19)22-16(13)20-8-11/h4-8H,9H2,1-3H3,(H4,18,19,20,21,22)

> <INCHI_KEY>
HZTFNSCZLJLPEO-UHFFFAOYSA-N

> <FORMULA>
C17H20N6O2

> <MOLECULAR_WEIGHT>
340.3797

> <EXACT_MASS>
340.164773914

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0011491674346836712

> <JCHEM_AVERAGE_POLARIZABILITY>
36.40824829987895

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N6-[(2,5-dimethoxyphenyl)methyl]-N6-methylpyrido[2,3-d]pyrimidine-2,4,6-triamine

> <ALOGPS_LOGP>
2.14

> <JCHEM_LOGP>
1.6649607543333327

> <ALOGPS_LOGS>
-2.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.083316078296793

> <JCHEM_PKA_STRONGEST_BASIC>
3.0472190258019407

> <JCHEM_POLAR_SURFACE_AREA>
112.41000000000001

> <JCHEM_REFRACTIVITY>
99.8443

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.53e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$