6420120
  -OEChem-10051721173D

 42 42  0     0  0  0  0  0  0999 V2000
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    5.9370    2.2988   -0.6127 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8523    0.8704    1.1507 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4506   -0.6068   -0.3295 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5426   -1.8151   -0.7849 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6180   -0.1818    0.4105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2648    0.9271    1.4073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7401    0.2585   -0.5357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9651    2.2587    0.7188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4378    1.5911   -1.2211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1004    2.6813   -0.2085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5848   -1.6011    0.1183 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6761   -2.1852    0.1828 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4944   -2.7879   -0.5687 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3415   -1.0246   -0.5605 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5462   -0.4404    0.1798 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1802    0.7040   -0.6108 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3950    1.2690    0.0887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9733   -1.0497    0.9801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4040    0.6346    2.0204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1087    1.0693    2.0945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6704    0.3604    0.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9188   -0.5095   -1.2978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8023    3.0339    1.4761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0343    2.1770    0.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6052    1.4727   -1.9244 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3448   -1.8354    1.1686 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4183   -2.9732    0.3583 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0864   -3.6329   -0.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8099   -3.1559   -1.5505 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6606   -1.3713   -1.5513 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6105   -0.2239   -0.7255 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4529    1.5131   -0.7394 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4945    0.3454   -1.5973 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7260    2.6711   -0.1642 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 18  1  0  0  0  0
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  5 14  1  0  0  0  0
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  6  8  1  0  0  0  0
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  7  9  1  0  0  0  0
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  8 10  1  0  0  0  0
  8 22  1  0  0  0  0
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 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08258

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC(=O)CCCCCNC(=O)NC1CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C13H24N2O3/c16-12(17)9-5-2-6-10-14-13(18)15-11-7-3-1-4-8-11/h11H,1-10H2,(H,16,17)(H2,14,15,18)

> <INCHI_KEY>
KFTVEPYSUSWBRD-UHFFFAOYSA-N

> <FORMULA>
C13H24N2O3

> <MOLECULAR_WEIGHT>
256.3413

> <EXACT_MASS>
256.178692644

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9975289810842031

> <JCHEM_AVERAGE_POLARIZABILITY>
29.507247070826317

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-[(cyclohexylcarbamoyl)amino]hexanoic acid

> <ALOGPS_LOGP>
1.91

> <JCHEM_LOGP>
1.7755833809999992

> <ALOGPS_LOGS>
-2.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.300122922443151

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.393950347978956

> <JCHEM_PKA_STRONGEST_BASIC>
-0.6160151850180184

> <JCHEM_POLAR_SURFACE_AREA>
78.43

> <JCHEM_REFRACTIVITY>
68.6912

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.74e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$