71749220
  -OEChem-05281912133D

 38 39  0     0  0  0  0  0  0999 V2000
   -1.0584    1.9208    1.2037 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1457    3.7344   -1.1994 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0176    0.0116    0.2669 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0682   -1.1446   -0.1354 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1673   -0.8130   -0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0078   -0.2242   -1.1444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0231   -0.9930    1.2454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2983   -1.7755    0.9371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2831   -1.0356   -1.3654 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2996   -0.5917    0.0842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1152    1.3929    0.6091 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0960    2.2417    0.2215 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2153   -0.5987    1.1364 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6422   -1.1607   -1.1423 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7409    3.6911   -0.0887 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4738   -1.1748    0.9621 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9005   -1.7368   -1.3167 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8163   -1.7438   -0.2645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8342   -1.8138   -0.3168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4244   -0.1997   -2.0727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4475   -1.5197    2.0166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3124   -0.0321    1.6831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2851    0.8156   -0.9291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8946   -0.5528   -2.1355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0384   -2.0365   -1.7413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0548   -2.8090    0.6622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9209   -1.8299    1.8370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3450   -0.2091    0.1633 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8147    2.2156    1.0467 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5651    1.8251   -0.6758 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9585   -0.1675    2.1005 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9458   -1.1558   -1.9763 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2609    4.1861    0.7615 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6414    4.2546   -0.3507 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1861   -1.1820    1.7819 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1683   -2.1779   -2.2723 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7961   -2.1922   -0.4004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9821    3.3197   -0.9285 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 15  1  0  0  0  0
  2 38  1  0  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 28  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  6  9  1  0  0  0  0
  6 20  1  0  0  0  0
  6 23  1  0  0  0  0
  7  8  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 12 15  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 16  1  0  0  0  0
 13 31  1  0  0  0  0
 14 17  2  0  0  0  0
 14 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 18  2  0  0  0  0
 16 35  1  0  0  0  0
 17 18  1  0  0  0  0
 17 36  1  0  0  0  0
 18 37  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02570

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OCCC(=O)N(C1CCNCC1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H20N2O2/c17-11-8-14(18)16(12-4-2-1-3-5-12)13-6-9-15-10-7-13/h1-5,13,15,17H,6-11H2

> <INCHI_KEY>
ODJQWAPHOXFBAG-UHFFFAOYSA-N

> <FORMULA>
C14H20N2O2

> <MOLECULAR_WEIGHT>
248.326

> <EXACT_MASS>
248.152477892

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
27.28384540944602

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-hydroxy-N-phenyl-N-(piperidin-4-yl)propanamide

> <ALOGPS_LOGP>
0.81

> <JCHEM_LOGP>
0.13854513199999893

> <ALOGPS_LOGS>
-1.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
19.78495788842944

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.767782236960928

> <JCHEM_PKA_STRONGEST_BASIC>
10.027795524057208

> <JCHEM_POLAR_SURFACE_AREA>
52.57000000000001

> <JCHEM_REFRACTIVITY>
70.59490000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.25e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
chlorprothixene

> <JCHEM_VEBER_RULE>
0

$$$$