213043
  -OEChem-01051815263D

 48 51  0     1  0  0  0  0  0999 V2000
   -2.9801   -0.2940    0.3590 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0364    2.2690   -0.4666 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8057    3.8816   -0.2250 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4793   -0.0980   -0.8257 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4649   -2.2486   -0.4345 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7168    1.8147    0.3510 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2158   -2.0049   -1.9774 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1731   -2.4056   -0.7328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5672   -2.4478   -1.2554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9196   -3.6947   -0.7283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9199   -1.7178    0.5830 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6899   -2.2178    1.2955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8328    0.4369    0.4975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6219   -1.4503    1.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6583   -0.0741    1.0558 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4640    0.7535    1.1773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8878    1.7663    0.0711 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7519    0.2690    1.7646 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4096    2.0790    0.7430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7656    2.5851    0.1912 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7022   -0.3231    0.7462 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6307    0.4261    0.0830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5290    1.6363   -1.6450 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6475   -1.6585    0.4622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4390    4.1392   -1.5790 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3436   -1.4217   -1.0326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3707   -2.2755   -1.4486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7078   -2.3670   -2.3264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3622   -2.0057   -0.6678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2830   -4.0911    0.2118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6252   -4.4512   -1.4456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7597   -1.9213    1.2610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6923   -3.2449    1.6500 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2008   -1.8641    2.0831 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2322    1.0868    2.3168 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5879   -0.4503    2.5756 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2658    2.7387    0.8469 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9686   -2.3444    0.9494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7447    1.1028   -2.1937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9327    2.4137   -2.3004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3448    0.9544   -1.3888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1073    3.6133   -2.2678 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5980    3.8382   -1.7587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5272    5.2140   -1.7592 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4010    2.3233   -0.1973 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5760    2.1396    1.2983 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8937   -1.4250   -2.4523 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1529   -2.9957   -2.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 13  1  0  0  0  0
  2 17  1  0  0  0  0
  2 23  1  0  0  0  0
  3 20  1  0  0  0  0
  3 25  1  0  0  0  0
  4 22  2  0  0  0  0
  4 26  1  0  0  0  0
  5 24  1  0  0  0  0
  5 26  2  0  0  0  0
  6 22  1  0  0  0  0
  6 45  1  0  0  0  0
  6 46  1  0  0  0  0
  7 26  1  0  0  0  0
  7 47  1  0  0  0  0
  7 48  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 27  1  0  0  0  0
  9 10  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 12  1  0  0  0  0
 11 32  1  0  0  0  0
 12 14  2  0  0  0  0
 12 33  1  0  0  0  0
 13 15  2  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 34  1  0  0  0  0
 15 16  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  2  0  0  0  0
 17 20  2  0  0  0  0
 18 21  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
 19 20  1  0  0  0  0
 19 37  1  0  0  0  0
 21 22  1  0  0  0  0
 21 24  2  0  0  0  0
 23 39  1  0  0  0  0
 23 40  1  0  0  0  0
 23 41  1  0  0  0  0
 24 38  1  0  0  0  0
 25 42  1  0  0  0  0
 25 43  1  0  0  0  0
 25 44  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06358

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC1=CC(CC2=CN=C(N)N=C2N)=C2C=CC(OC2=C1OC)C1CC1

> <INCHI_IDENTIFIER>
InChI=1S/C19H22N4O3/c1-24-15-8-11(7-12-9-22-19(21)23-18(12)20)13-5-6-14(10-3-4-10)26-16(13)17(15)25-2/h5-6,8-10,14H,3-4,7H2,1-2H3,(H4,20,21,22,23)

> <INCHI_KEY>
HWJPWWYTGBZDEG-UHFFFAOYSA-N

> <FORMULA>
C19H22N4O3

> <MOLECULAR_WEIGHT>
354.41

> <EXACT_MASS>
354.169190584

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
37.5287935879032

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[(2-cyclopropyl-7,8-dimethoxy-2H-chromen-5-yl)methyl]pyrimidine-2,4-diamine

> <ALOGPS_LOGP>
2.35

> <JCHEM_LOGP>
2.4853946479999998

> <ALOGPS_LOGS>
-3.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.32292783046178

> <JCHEM_PKA_STRONGEST_BASIC>
7.153362557172137

> <JCHEM_POLAR_SURFACE_AREA>
105.50999999999999

> <JCHEM_REFRACTIVITY>
101.9948

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.42e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
iclaprim

> <JCHEM_VEBER_RULE>
0

$$$$