10658099
  -OEChem-08011916353D

 40 41  0     0  0  0  0  0  0999 V2000
    1.0205    2.7408    0.0305 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0247    0.5904    0.0132 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1987    0.3294   -0.0200 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3557    1.0060    0.0071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0876    0.5049    1.2537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0662    0.5177   -1.2565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5748    0.8496    1.1970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5543    0.8609   -1.2215 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3211   -0.8403    0.0073 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1153    1.5110    0.0246 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005    0.8697   -0.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6295    1.9012   -0.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4420   -1.4652    1.2127 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4555   -1.4522   -1.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7241   -2.8313    1.2070 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7373   -2.8183   -1.2089 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9950    1.2334   -0.0166 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8717   -3.5078   -0.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3865    2.1031    0.0126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6407    0.9398    2.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0161   -0.5834    1.3563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9936   -0.5695   -1.3689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6047    0.9618   -2.1468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0835    0.4214    2.0677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7171    1.9355    1.2538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6963    1.9472   -1.2706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0480    0.4407   -2.1047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1172   -0.6876   -0.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5926    0.2731   -0.9319 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6215    0.2182    0.8530 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5427    2.5630   -0.8742 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5469    2.5347    0.8871 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3406   -0.9401    2.1566 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3647   -0.9173   -2.1426 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8319   -3.3675    2.1454 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8554   -3.3443   -2.1517 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1268    0.5932    0.8616 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7866    1.9891   -0.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1227    0.6182   -0.9130 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0927   -4.5710   -0.0084 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  4  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 28  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 19  1  0  0  0  0
  5  7  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  8  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 17  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 15  1  0  0  0  0
 13 33  1  0  0  0  0
 14 16  2  0  0  0  0
 14 34  1  0  0  0  0
 15 18  2  0  0  0  0
 15 35  1  0  0  0  0
 16 18  1  0  0  0  0
 16 36  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 40  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02688

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H22N2O/c1-2-6-15(18)17(13-7-4-3-5-8-13)14-9-11-16-12-10-14/h3-5,7-8,14,16H,2,6,9-12H2,1H3

> <INCHI_KEY>
GOXLPDTZAWMNTG-UHFFFAOYSA-N

> <FORMULA>
C15H22N2O

> <MOLECULAR_WEIGHT>
246.354

> <EXACT_MASS>
246.173213336

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
28.197129059518574

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-phenyl-N-(piperidin-4-yl)butanamide

> <ALOGPS_LOGP>
2.35

> <JCHEM_LOGP>
1.8638849536666666

> <ALOGPS_LOGS>
-2.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.027796317615739

> <JCHEM_POLAR_SURFACE_AREA>
32.34

> <JCHEM_REFRACTIVITY>
73.42120000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.96e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-phenyl-N-(piperidin-4-yl)butanamide

> <JCHEM_VEBER_RULE>
1

$$$$