54067896
  -OEChem-04122113243D

 38 39  0     0  0  0  0  0  0999 V2000
    0.3568    1.5432    0.5394 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8917    1.4591   -0.5419 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1534   -0.9778   -0.9100 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0119   -0.1782    0.4108 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6198    0.0683   -0.8294 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1669    0.3295    1.1624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4469   -1.1097   -0.6379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1787    0.9882    0.2215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4627   -0.4423   -1.5682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0493   -0.8166    1.3062 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3353   -0.8411    0.7152 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9787    0.3432    0.3564 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9745   -2.0667    0.5274 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2614    0.3021   -0.1901 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2572   -2.1078   -0.0190 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9006   -0.9233   -0.3779 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1363    2.3404   -0.6218 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6902    2.0897    0.4569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6540   -0.4801    1.7226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8374    1.0810    1.8902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5920   -1.4283   -1.2459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8922   -2.0136   -0.2003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0526    1.3076    0.7998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7458    1.8905   -0.2291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9862    0.3733   -2.1271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8107   -1.1743   -2.3053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3812   -1.8209    1.6021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9649   -0.2510    2.2451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2445    0.5569   -1.4699 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4859   -2.9981    0.8007 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7435   -3.0694   -0.1601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8160    2.8639   -0.4941 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0727    1.7374   -1.5345 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9244    3.0925   -0.7158 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4346   -1.9073   -0.9641 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1174    3.0005    0.0287 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5084    1.4324    0.7678 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0796    2.3641    1.3229 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 17  1  0  0  0  0
  2 14  1  0  0  0  0
  2 18  1  0  0  0  0
  3 16  1  0  0  0  0
  3 35  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 29  1  0  0  0  0
  6  8  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 11  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 30  1  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
 15 31  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03345

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC1=C(O)C=CC(CN2CCNCC2)=C1OC

> <INCHI_IDENTIFIER>
InChI=1S/C13H20N2O3/c1-17-12-10(3-4-11(16)13(12)18-2)9-15-7-5-14-6-8-15/h3-4,14,16H,5-9H2,1-2H3

> <INCHI_KEY>
MEIOEULBVFYFLD-UHFFFAOYSA-N

> <FORMULA>
C13H20N2O3

> <MOLECULAR_WEIGHT>
252.314

> <EXACT_MASS>
252.147392512

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.991824108376599

> <JCHEM_AVERAGE_POLARIZABILITY>
27.11321591516404

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,3-dimethoxy-4-[(piperazin-1-yl)methyl]phenol

> <ALOGPS_LOGP>
0.46

> <JCHEM_LOGP>
0.3811199902026495

> <ALOGPS_LOGS>
-1.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.03060577436551

> <JCHEM_PKA_STRONGEST_BASIC>
9.142073857769482

> <JCHEM_POLAR_SURFACE_AREA>
53.96000000000001

> <JCHEM_REFRACTIVITY>
70.26340000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.41e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,3-dimethoxy-6-(piperazin-1-ylmethyl)phenol

> <JCHEM_VEBER_RULE>
0

$$$$