70267476
  -OEChem-04122113243D

 38 39  0     0  0  0  0  0  0999 V2000
   -0.0218   -1.8630    0.2477 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1787    0.3879    0.6453 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5494   -1.7705    1.2385 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0966    0.1256   -0.3275 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6447    0.7905    0.8831 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3327    1.4450    0.2726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3517   -0.4430   -0.8354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3877    1.3565    1.3782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4009   -0.5201    0.2766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0968    0.2096   -1.3901 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3045    0.2408   -0.8402 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7811   -0.7996   -0.0429 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1286    1.3267   -1.1361 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0819   -0.7543    0.4585 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4294    1.3720   -0.6347 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    0.3314    0.1627 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0190   -2.9685   -0.6516 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9540    1.5330    0.2953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4098    1.8343    0.7181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6603    2.1689   -0.4861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7405    0.1545   -1.6711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1762   -1.4585   -1.2110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0106    0.7552    2.2152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5839    2.3609    1.7692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3413   -0.8951   -0.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0854   -1.2356    1.0467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2879    1.0700   -2.0459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1557   -0.6652   -2.0507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3016    0.6913    1.6563 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7705    2.1452   -1.7550 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0118    2.2459   -0.9055 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8278   -2.4053    1.3872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8404   -3.6111   -0.4418 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9338   -3.5473   -0.4920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0330   -2.6462   -1.6959 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9365    1.4120    0.7636 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5203    2.4535    0.7006 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1226    1.5914   -0.7855 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 16  1  0  0  0  0
  2 18  1  0  0  0  0
  3 14  1  0  0  0  0
  3 32  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
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 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
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 15 16  1  0  0  0  0
 15 31  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  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>
DBMET03344

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC1=C(O)C(OC)=C(CN2CCNCC2)C=C1

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

> <INCHI_KEY>
MQRLYFVZRNUVOO-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>
0.9830601386479365

> <JCHEM_AVERAGE_POLARIZABILITY>
27.343316365918035

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,6-dimethoxy-3-[(piperazin-1-yl)methyl]phenol

> <ALOGPS_LOGP>
0.47

> <JCHEM_LOGP>
0.1818038026198839

> <ALOGPS_LOGS>
-1.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.537650420376139

> <JCHEM_PKA_STRONGEST_BASIC>
8.934102787408198

> <JCHEM_POLAR_SURFACE_AREA>
53.96000000000001

> <JCHEM_REFRACTIVITY>
70.26340000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.85e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$