54736
  -OEChem-10261720133D

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    0.7633    2.8445   -0.8962 N   0  0  1  0  0  0  0  0  0  0  0  0
    0.2430   -1.4570   -0.1285 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0324    2.7893   -0.1440 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0800    3.7655    1.0460 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8574    3.6516    1.9513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4197    2.7494   -0.0281 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3204    1.3481    0.3001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4270    3.7408    1.1367 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3149    0.4006   -0.8931 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6979    4.0187   -1.7671 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6066   -1.0151   -0.4658 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5764   -1.8736   -0.1066 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9292   -1.4378   -0.4407 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8739   -3.1789    0.2850 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2267   -2.7432   -0.0493 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1990   -3.6136    0.3136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8963   -2.1997    0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1893   -1.4823    0.0514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2574   -1.8627    0.8363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2786   -0.4591   -0.8690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4705   -1.1891    0.6945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4918    0.2145   -1.0109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5878   -0.1505   -0.2292 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8543    3.0634   -0.8207 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1443    4.7940    0.6688 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9888    3.5992    1.6369 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8766    4.4477    2.7041 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8824    2.7016    2.4976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4804    1.7332    0.3780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3344    2.8729   -0.6212 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5958    1.0104    1.0504 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3012    1.3142    0.7931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2869    3.5379    1.7854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5530    4.7628    0.7598 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0928    0.7177   -1.6024 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3930    0.4449   -1.4814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2164    3.9971   -2.3708 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5333    4.0155   -2.4764 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7213    4.9650   -1.2177 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7391   -0.7690   -0.7184 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1424   -3.9163    0.5811 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2584   -3.0815   -0.0263 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1015   -0.4797   -0.3520 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4323   -4.6297    0.6185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1814   -2.6647    1.5644 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DBMET01815

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN1CCCCC1CCC1=CC=CC=C1NC(=O)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H26N2O2/c1-23-15-5-4-7-18(23)12-9-16-6-2-3-8-20(16)22-21(25)17-10-13-19(24)14-11-17/h2-3,6,8,10-11,13-14,18,24H,4-5,7,9,12,15H2,1H3,(H,22,25)

> <INCHI_KEY>
QMHJFCPHRGVEAF-UHFFFAOYSA-N

> <FORMULA>
C21H26N2O2

> <MOLECULAR_WEIGHT>
338.451

> <EXACT_MASS>
338.199428085

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
38.98596775504824

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-hydroxy-N-{2-[2-(1-methylpiperidin-2-yl)ethyl]phenyl}benzamide

> <ALOGPS_LOGP>
4.07

> <JCHEM_LOGP>
3.3235356661607933

> <ALOGPS_LOGS>
-4.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
16.25162620330715

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.552391213170765

> <JCHEM_PKA_STRONGEST_BASIC>
9.538425279031499

> <JCHEM_POLAR_SURFACE_AREA>
52.57000000000001

> <JCHEM_REFRACTIVITY>
103.2833

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.64e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-hydroxy-N-{2-[2-(1-methylpiperidin-2-yl)ethyl]phenyl}benzamide

> <JCHEM_VEBER_RULE>
0

$$$$