65687
  -OEChem-10061700253D

 45 48  0     0  0  0  0  0  0999 V2000
   -0.5258   -0.4540    0.5595 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9856    2.7146    0.0895 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2750    2.2141   -0.8785 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0140   -1.2276    0.2826 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2143   -1.1915   -1.1729 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9433   -2.1688    0.9234 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0100   -2.5749   -1.7924 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7625   -3.5842    0.3726 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9184   -3.6130   -1.1435 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1666    0.1105    0.8532 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2047    1.1255    0.3213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1491    0.8119    0.1837 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6679    2.3915   -0.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0322    1.7696   -0.3143 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7805    3.3462   -0.5364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5730    3.0388   -0.6760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4537    1.4167   -0.4505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8369    0.0562   -0.0433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8488   -0.8018    0.4389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1641   -0.3706   -0.1368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1905   -2.0977    0.8311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4992   -1.6664    0.2564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5145   -2.5285    0.7395 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3952    3.2832    1.3315 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2220   -0.8290   -1.4170 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5044   -0.5196   -1.6668 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7562   -2.1977    2.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9845   -1.8505    0.7810 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9623   -2.8794   -1.6729 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2097   -2.5320   -2.8691 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4949   -4.2572    0.8326 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7676   -3.9595    0.6447 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6828   -4.6117   -1.5273 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9619   -3.4030   -1.4083 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2058    0.4334    0.7154 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0047    0.0640    1.9389 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1375    4.3332   -0.8186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2491    3.7947   -1.0654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9442    0.2866   -0.5105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4306   -2.7773    1.2079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5288   -2.0050    0.1864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7789   -3.5368    1.0445 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4793    3.4224    1.3031 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1497    2.6202    2.1671 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9211    4.2591    1.4769 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 19  1  0  0  0  0
  2 13  1  0  0  0  0
  2 24  1  0  0  0  0
  3 17  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  5  7  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6  8  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7  9  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8  9  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 11  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 16  2  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 39  1  0  0  0  0
 21 23  1  0  0  0  0
 21 40  1  0  0  0  0
 22 23  2  0  0  0  0
 22 41  1  0  0  0  0
 23 42  1  0  0  0  0
 24 43  1  0  0  0  0
 24 44  1  0  0  0  0
 24 45  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13579

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC1=CC=C2C(=O)C3=CC=CC=C3OC2=C1CN1CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C20H21NO3/c1-23-17-10-9-15-19(22)14-7-3-4-8-18(14)24-20(15)16(17)13-21-11-5-2-6-12-21/h3-4,7-10H,2,5-6,11-13H2,1H3

> <INCHI_KEY>
PYSOHOOUXFWCFF-UHFFFAOYSA-N

> <FORMULA>
C20H21NO3

> <MOLECULAR_WEIGHT>
323.392

> <EXACT_MASS>
323.15214354

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
35.62316293659609

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-methoxy-4-[(piperidin-1-yl)methyl]-9H-xanthen-9-one

> <ALOGPS_LOGP>
3.64

> <JCHEM_LOGP>
3.5937318533333333

> <ALOGPS_LOGS>
-3.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.25109159613125

> <JCHEM_POLAR_SURFACE_AREA>
38.77

> <JCHEM_REFRACTIVITY>
93.9642

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.96e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pimexone

> <JCHEM_VEBER_RULE>
1

$$$$