44611919
  -OEChem-11242217263D

 38 40  0     0  0  0  0  0  0999 V2000
   -2.6336    2.3231    0.0484 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9782    0.4745    0.7430 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0700   -1.5698   -0.4543 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4016   -1.7109    0.0406 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8053    0.2600    0.3176 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4217    0.4365   -0.1892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3075   -0.9516   -0.1990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6836    0.9603    0.0730 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2211   -1.0484   -0.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5646    1.5467   -0.3822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3483    2.6669   -0.2275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1399   -2.9884   -0.8453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5661   -1.0666    0.2805 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5609   -0.7588    1.1735 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1441   -0.8266   -1.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0641    4.1070   -0.3027 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8235   -0.2472    1.4729 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4067   -0.3150   -0.8708 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7463   -0.0253    0.4508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7469   -1.9432    0.5392 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8725    0.6770   -0.3503 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4889    1.5618   -0.6167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9051   -3.1499   -1.6137 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8092   -3.3398   -1.2664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3691   -3.6130    0.0256 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8535   -0.9303    1.9809 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8886   -1.0449   -2.2040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6624    4.5763   -1.0897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3005    4.5956    0.6476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0082    4.2905   -0.5246 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0827   -0.0240    2.5042 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0740   -0.1658   -1.7126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8832   -2.0696    1.6172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6557   -1.5013    0.1188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6095   -2.9300    0.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1234   -0.2673   -0.8452 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4870    1.4242   -1.0523 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8034    1.0780    0.0638 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 11  1  0  0  0  0
  2 19  1  0  0  0  0
  2 21  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  3 12  1  0  0  0  0
  4  7  1  0  0  0  0
  4 13  2  0  0  0  0
  5  8  2  0  0  0  0
  5 13  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 11  2  0  0  0  0
 10 22  1  0  0  0  0
 11 16  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 20  1  0  0  0  0
 14 17  1  0  0  0  0
 14 26  1  0  0  0  0
 15 18  2  0  0  0  0
 15 27  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 17 19  2  0  0  0  0
 17 31  1  0  0  0  0
 18 19  1  0  0  0  0
 18 32  1  0  0  0  0
 20 33  1  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
M  END
> <DATABASE_ID>
DB17199

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC1=CC=C(C=C1)N(C)C1=C2C=C(C)OC2=NC(C)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C16H17N3O2/c1-10-9-14-15(17-11(2)18-16(14)21-10)19(3)12-5-7-13(20-4)8-6-12/h5-9H,1-4H3

> <INCHI_KEY>
KVMLMFRXRZLEGU-UHFFFAOYSA-N

> <FORMULA>
C16H17N3O2

> <MOLECULAR_WEIGHT>
283.331

> <EXACT_MASS>
283.132076799

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.00015070304156558487

> <JCHEM_AVERAGE_POLARIZABILITY>
30.950550151946914

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(4-methoxyphenyl)-N,2,6-trimethylfuro[2,3-d]pyrimidin-4-amine

> <ALOGPS_LOGP>
3.51

> <JCHEM_LOGP>
3.305716532999999

> <ALOGPS_LOGS>
-3.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
2.2943946206461026

> <JCHEM_POLAR_SURFACE_AREA>
51.39

> <JCHEM_REFRACTIVITY>
81.4497

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.78e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(4-{[3-(2-aminopyrimidin-4-yl)pyridin-2-yl]oxy}phenyl)-4-(4-methylthiophen-2-yl)phthalazin-1-amine

> <JCHEM_VEBER_RULE>
0

$$$$