641115
  -OEChem-09142212453D

 36 38  0     0  0  0  0  0  0999 V2000
   -2.3684    2.2672   -0.2266 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7294   -2.0598    0.0381 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4491   -0.3783   -0.1132 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2724    0.1844    0.2817 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5463   -1.5614   -0.1614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6144   -0.0677   -0.4670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1141   -2.0725   -0.2901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6346    0.7126    0.4030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1438   -1.2542    0.5616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2340    1.0574   -0.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8723    0.4972   -0.1451 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1540    1.2947    0.1485 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5682    0.8866    0.0770 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2194   -0.7981    0.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8822   -0.4650    0.0983 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2014    0.1620   -0.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5537    1.8728   -0.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9004    1.5083   -0.0789 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1426   -1.7862   -0.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9130   -1.7464    0.8556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2011   -2.1120   -0.8458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3747    0.0961   -1.5250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6333    0.3001   -0.3034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0681   -3.1267    0.0047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8062   -2.0165   -1.3416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6686    1.7727    0.1323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9182    0.6378    1.4596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3799   -1.3879    1.6246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1289   -1.6249    0.4203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -0.5059   -0.5270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0110    2.3151    0.4874 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1477   -1.2567    0.1863 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2931    2.9283   -0.0272 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6771    2.2615   -0.1470 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5362   -2.2699   -0.9545 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6405   -2.2168    0.8233 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 14  1  0  0  0  0
  2 19  1  0  0  0  0
  3 16  1  0  0  0  0
  3 19  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  8  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  9  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 30  1  0  0  0  0
 12 13  1  0  0  0  0
 12 31  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 16  2  0  0  0  0
 15 32  1  0  0  0  0
 16 18  1  0  0  0  0
 17 18  2  0  0  0  0
 17 33  1  0  0  0  0
 18 34  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16942

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
O=C(\C=C\C1=CC=C2OCOC2=C1)N1CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C15H17NO3/c17-15(16-8-2-1-3-9-16)7-5-12-4-6-13-14(10-12)19-11-18-13/h4-7,10H,1-3,8-9,11H2/b7-5+

> <INCHI_KEY>
BLPUOQGPBJPXRL-FNORWQNLSA-N

> <FORMULA>
C15H17NO3

> <MOLECULAR_WEIGHT>
259.305

> <EXACT_MASS>
259.120843411

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
5.2504388787075246e-08

> <JCHEM_AVERAGE_POLARIZABILITY>
28.34576675414282

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-3-(2H-1,3-benzodioxol-5-yl)-1-(piperidin-1-yl)prop-2-en-1-one

> <ALOGPS_LOGP>
2.30

> <JCHEM_LOGP>
2.2500953769999996

> <ALOGPS_LOGS>
-2.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-0.2797893745987348

> <JCHEM_POLAR_SURFACE_AREA>
38.77

> <JCHEM_REFRACTIVITY>
72.5844

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.74e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-cyclopropaneamido-N-[hydroxy(2H2)methyl]-4-{[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]amino}pyridazine-3-carboxamide

> <JCHEM_VEBER_RULE>
1

$$$$