6472
  -OEChem-12231912113D

 48 49  0     0  0  0  0  0  0999 V2000
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   -0.5326   -1.7815   -1.5974 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9956   -0.1140    0.0117 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0020   -0.7894    0.0493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1128   -1.5861   -0.6621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0455   -1.4185    1.4554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0111   -3.0102   -0.1212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3224   -2.9034    1.2337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2054    0.7201    0.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6688   -1.0882   -0.5985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7571    1.4981    1.0998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8410    1.3265   -1.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6493   -0.6722   -0.4064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9439    2.8804    1.0835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0276    2.7088   -1.0690 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6312    0.0764    0.4807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5791    3.4856   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9461    0.5725    0.8901 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1424    0.3659   -1.3646 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8133    0.0914    2.3252 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5452    0.1094   -1.8888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0442   -1.5788   -1.7557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1007   -1.1843   -0.3984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8707   -0.9927    2.0421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1283   -1.2850    2.0393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0010   -3.4705   -0.0363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4192   -3.6407   -0.7944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3833   -3.4686    1.2190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9389   -3.3172    2.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2498    1.0598    1.9539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1878    0.7512   -1.9056 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6379   -0.2902   -1.4304 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8748   -1.7456   -0.4149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5923    3.4860    1.9137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5188    3.1808   -1.9148 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4837   -0.3215    1.4908 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3549    1.1386    0.5258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7232    4.5620   -0.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8227    1.6623    0.8547 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9759    0.3451    0.5963 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8960    1.4309   -1.4585 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4957   -0.1876   -2.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9280    0.4983    2.8235 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7900   -1.0019    2.3885 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6785    0.4315    2.9059 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8703   -0.9186   -1.6949 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2820    0.8012   -1.4692 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5643    0.2574   -2.9747 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 13  1  0  0  0  0
  2 10  2  0  0  0  0
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  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
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  5  7  1  0  0  0  0
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  5 23  1  0  0  0  0
  6  8  1  0  0  0  0
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  7  8  1  0  0  0  0
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  7 27  1  0  0  0  0
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 21 48  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11504

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCN(CC)CCOC(=O)C1(CCCC1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H27NO2/c1-3-19(4-2)14-15-21-17(20)18(12-8-9-13-18)16-10-6-5-7-11-16/h5-7,10-11H,3-4,8-9,12-15H2,1-2H3

> <INCHI_KEY>
OFAIGZWCDGNZGT-UHFFFAOYSA-N

> <FORMULA>
C18H27NO2

> <MOLECULAR_WEIGHT>
289.419

> <EXACT_MASS>
289.204179113

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9892045124899405

> <JCHEM_AVERAGE_POLARIZABILITY>
34.19527788442783

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(diethylamino)ethyl 1-phenylcyclopentane-1-carboxylate

> <ALOGPS_LOGP>
4.31

> <JCHEM_LOGP>
4.013560600666666

> <ALOGPS_LOGS>
-3.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.962043829548204

> <JCHEM_POLAR_SURFACE_AREA>
29.54

> <JCHEM_REFRACTIVITY>
86.12630000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.37e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(4-fluorophenyl)-4-[(10R,15S)-4-methyl-1,4,12-triazatetracyclo[7.6.1.0^{5,16}.0^{10,15}]hexadeca-5(16),6,8-trien-12-yl]butan-1-one

> <JCHEM_VEBER_RULE>
1

$$$$