155712
  -OEChem-10261720113D

 32 32  0     0  0  0  0  0  0999 V2000
    1.6305    1.2393   -1.6168 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6887   -1.9698   -0.1395 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1104   -0.3713    0.0081 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4882   -0.6015   -0.4027 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6493   -1.1615    1.1476 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2771    0.5521   -0.6493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0933    0.7146   -0.1904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1089   -0.0733   -0.7322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4230    0.0826   -0.2916 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4447    0.3254    0.3189 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0429   -2.4760    0.7021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3922    1.6586    0.7923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7217    1.0266    0.6909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7063    1.8146    1.2328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5091   -0.7603   -0.8703 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7543   -1.6499   -0.2313 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5643   -0.4164   -1.4800 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4968   -1.3467    1.8175 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9147   -0.6024    1.7328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8772   -0.8035   -1.5043 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1963    1.3749    0.1286 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4104    0.1675    1.4017 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4713    0.1514   -0.0181 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1867   -2.3416    0.0390 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7776   -3.0854    0.1653 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7059   -3.0487    1.5721 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3914    2.2775    1.2217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7413    1.1560    1.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9387    2.5490    1.9985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4632   -0.2222   -0.8803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2860   -1.0214   -1.9109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8218   -2.2652    0.1869 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2 15  1  0  0  0  0
  2 32  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5 11  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  2  0  0  0  0
  8  9  2  0  0  0  0
  8 20  1  0  0  0  0
  9 13  1  0  0  0  0
  9 15  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 14  1  0  0  0  0
 12 27  1  0  0  0  0
 13 14  2  0  0  0  0
 13 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01776

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCN(CC)C(=O)C1=CC(CO)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H17NO2/c1-3-13(4-2)12(15)11-7-5-6-10(8-11)9-14/h5-8,14H,3-4,9H2,1-2H3

> <INCHI_KEY>
FRZJZRVZZNTMAW-UHFFFAOYSA-N

> <FORMULA>
C12H17NO2

> <MOLECULAR_WEIGHT>
207.273

> <EXACT_MASS>
207.125928791

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
23.12024047872116

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N,N-diethyl-3-(hydroxymethyl)benzamide

> <ALOGPS_LOGP>
1.28

> <JCHEM_LOGP>
1.2175043836666666

> <ALOGPS_LOGS>
-1.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.833701664709348

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9678776132468231

> <JCHEM_POLAR_SURFACE_AREA>
40.540000000000006

> <JCHEM_REFRACTIVITY>
61.24290000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.12e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N,N-diethyl-3-(hydroxymethyl)benzamide

> <JCHEM_VEBER_RULE>
0

$$$$