61122
  -OEChem-10051719363D

 50 51  0     0  0  0  0  0  0999 V2000
    3.2762    1.5462    0.5252 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7205    2.0925   -1.6495 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1405   -0.0781    0.2577 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8148   -0.4050   -0.4977 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5579    0.3177   -0.5129 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4219    0.4555   -0.4254 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5845    0.4188   -1.7318 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4953    1.0391    0.6749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7461   -0.3187   -1.5559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8573    0.3216    0.7760 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0741   -0.8985   -0.1090 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5357    1.4631   -0.6166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8543   -0.3482   -0.3918 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7959   -1.5420    1.0970 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9451   -1.4846   -1.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8961    0.6038    0.1735 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3886   -2.7716    1.3842 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5377   -2.7143   -0.7401 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2595   -3.3576    0.4657 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3701    2.4680    0.4830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1608    0.7612    0.7811 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0872    2.4436    1.8159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4645   -0.0125    0.8238 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571    1.4422   -2.0650 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1408   -0.0419   -2.5571 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2966    2.0986    0.4514 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9813    1.0482    1.6588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2776   -0.2777   -2.5148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5681   -1.3777   -1.3293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7515   -0.7003    1.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4472    0.8638    1.5239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7998   -1.2715    0.2001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2199   -0.6634   -1.3791 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1675   -1.1199    1.8703 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1830   -0.9985   -1.9695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6171    0.9477    1.1752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0031    1.4785   -0.4800 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1810   -3.2683    2.3276 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2177   -3.1696   -1.4541 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7233   -4.3136    0.6908 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9902    3.4764    0.2851 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0619    2.1765   -0.3151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2719    1.6357    0.1295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8911    1.0916    1.7901 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4028    2.7151    2.6264 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4565    1.4365    2.0360 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9317    3.1384    1.8187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3549   -0.9206    1.4248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2690    0.6040    1.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6512   -0.8973   -0.4363 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 20  1  0  0  0  0
  2 12  2  0  0  0  0
  3 16  1  0  0  0  0
  3 21  1  0  0  0  0
  4 23  1  0  0  0  0
  4 50  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 10  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 17  1  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 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 19  2  0  0  0  0
 17 38  1  0  0  0  0
 18 19  1  0  0  0  0
 18 39  1  0  0  0  0
 19 40  1  0  0  0  0
 20 22  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
 21 23  1  0  0  0  0
 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
 22 45  1  0  0  0  0
 22 46  1  0  0  0  0
 22 47  1  0  0  0  0
 23 48  1  0  0  0  0
 23 49  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01505

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCOC(=O)C1(CCN(CCOCCO)CC1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H27NO4/c1-2-23-17(21)18(16-6-4-3-5-7-16)8-10-19(11-9-18)12-14-22-15-13-20/h3-7,20H,2,8-15H2,1H3

> <INCHI_KEY>
KJTKYGFGPQSRRA-UHFFFAOYSA-N

> <FORMULA>
C18H27NO4

> <MOLECULAR_WEIGHT>
321.4113

> <EXACT_MASS>
321.194008357

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9130955392054849

> <JCHEM_AVERAGE_POLARIZABILITY>
36.246197283505865

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl 1-[2-(2-hydroxyethoxy)ethyl]-4-phenylpiperidine-4-carboxylate

> <ALOGPS_LOGP>
2.00

> <JCHEM_LOGP>
1.7187228756666661

> <ALOGPS_LOGS>
-2.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.121227725846513

> <JCHEM_PKA_STRONGEST_BASIC>
8.021474157671795

> <JCHEM_POLAR_SURFACE_AREA>
59.00000000000001

> <JCHEM_REFRACTIVITY>
89.8195

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.37e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$