69247748
  -OEChem-05161916253D

 50 51  0     1  0  0  0  0  0999 V2000
   -1.0420    0.0866   -2.0409 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9131   -1.9777   -0.1468 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9284   -0.9445    0.1378 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2843   -1.5164    0.0677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7648   -3.1449    0.7222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0814   -3.8831    0.5297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0791   -2.8135    0.0961 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4979   -1.4793   -0.0503 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5686   -0.4006    0.1505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1816    0.2138   -0.8248 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9692   -0.9579   -0.1160 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0835    0.0732    0.0856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5926    1.5440   -0.2855 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4879   -0.5026   -0.1091 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5613    0.5492    0.1745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1687    1.9446    0.9816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3996    2.3867   -1.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9600   -0.0265    0.0199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5518    3.1881    1.4844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7825    3.6302   -0.5470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3587    4.0308    0.7202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0389   -0.6257    1.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3968   -0.9958    1.0276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6469   -0.8620   -0.7313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9279   -3.7892    0.4355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6509   -2.8618    1.7765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3989   -4.3837    1.4500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9915   -4.6449   -0.2537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4695   -3.0534   -0.9000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9288   -2.7491    0.7833 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7050   -2.2873    0.6613 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6084   -1.9046   -1.0570 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5167   -0.0187    1.1767 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4014    0.4466   -0.5232 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0201   -1.3418   -1.1424 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1483   -1.8111    0.5502 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9324    0.9076   -0.6104 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0026    0.4877    1.0983 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5932   -0.8750   -1.1351 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6274   -1.3588    0.5619 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4417    1.3967   -0.5104 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4446    0.9362    1.1935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5147    1.3360    1.5966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7432    2.0892   -2.0369 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1225   -0.8551    0.7165 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1215   -0.3960   -0.9978 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7113    0.7424    0.2254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2159    3.5036    2.4679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4115    4.2863   -1.1416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6557    4.9996    1.1110 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3 10  1  0  0  0  0
  3 22  1  0  0  0  0
  4  7  1  0  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5  6  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6  7  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8  9  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 11  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 11 35  1  0  0  0  0
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 13 16  2  0  0  0  0
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 15 42  1  0  0  0  0
 16 19  1  0  0  0  0
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 18 45  1  0  0  0  0
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 19 21  2  0  0  0  0
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 20 21  1  0  0  0  0
 20 49  1  0  0  0  0
 21 50  1  0  0  0  0
M  END
> <DATABASE_ID>
DB05531

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCCCCCCC(N1CCCC1)C(=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H29NO/c1-2-3-4-5-9-14-18(20-15-10-11-16-20)19(21)17-12-7-6-8-13-17/h6-8,12-13,18H,2-5,9-11,14-16H2,1H3

> <INCHI_KEY>
RYJXAZXFWIWTOJ-UHFFFAOYSA-N

> <FORMULA>
C19H29NO

> <MOLECULAR_WEIGHT>
287.447

> <EXACT_MASS>
287.224914558

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
35.405535528150835

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-phenyl-2-(pyrrolidin-1-yl)nonan-1-one

> <ALOGPS_LOGP>
5.25

> <JCHEM_LOGP>
5.142319252

> <ALOGPS_LOGS>
-4.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.8729760472277

> <JCHEM_PKA_STRONGEST_BASIC>
7.80718947577679

> <JCHEM_POLAR_SURFACE_AREA>
20.310000000000002

> <JCHEM_REFRACTIVITY>
89.45370000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.92e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-phenyl-2-(pyrrolidin-1-yl)nonan-1-one

> <JCHEM_VEBER_RULE>
1

$$$$