10015093
  -OEChem-04122113233D

 38 39  0     0  0  0  0  0  0999 V2000
    0.8146    2.2850   -0.7192 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2611    1.3933    0.1855 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6727   -1.3115    0.6084 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4395   -0.1390   -0.5207 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8233   -0.0998    1.1273 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3670    0.1600    0.9152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7373    0.2747   -1.0696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5231   -0.5050    1.6663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8855   -0.3908   -0.3067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3422    0.5033   -1.2413 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0016    0.0368   -0.7482 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0171    0.9529   -0.5085 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2022   -1.3214   -0.5384 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2557    0.5030   -0.0508 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4405   -1.7713   -0.0808 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4672   -0.8591    0.1632 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3431    1.9429    1.4985 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6419   -1.6538   -0.3803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3975    1.2450    1.0874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4429   -0.2111    1.3706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8058   -0.0200   -2.1237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8513    1.3663   -1.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4245   -1.5973    1.6253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4771   -0.2194    2.7231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8394   -0.0226   -0.6999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8701   -1.4761   -0.4689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4392    1.5938   -1.1701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3988    0.2518   -2.3087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5651   -0.6055    1.6102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5774   -2.0518   -0.7358 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5994   -2.8341    0.0810 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6463    2.7578   -0.5440 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5516    1.1562    2.2304 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4166    2.4628    1.7618 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1652    2.6635    1.5171 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8877   -0.7835   -0.9970 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2746   -2.4697   -1.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5492   -1.9876    0.1306 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 32  1  0  0  0  0
  2 14  1  0  0  0  0
  2 17  1  0  0  0  0
  3 16  1  0  0  0  0
  3 18  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 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>
DBMET03343

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

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

> <INCHI_KEY>
YTTUZRPTSWBBDZ-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>
1.9998954079023727

> <JCHEM_AVERAGE_POLARIZABILITY>
27.588616846092293

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.43

> <JCHEM_LOGP>
0.16155740886219894

> <ALOGPS_LOGS>
-1.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.534964670925303

> <JCHEM_PKA_STRONGEST_BASIC>
8.916317737386862

> <JCHEM_POLAR_SURFACE_AREA>
53.96

> <JCHEM_REFRACTIVITY>
70.2634

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.01e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$