208902
  -OEChem-10051719273D

 40 42  0     1  0  0  0  0  0999 V2000
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   -4.0171   -1.0917   -0.9227 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0693    0.8849   -0.1634 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1069    1.0635   -0.1113 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2803    0.5054    0.0311 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1980    2.5734   -0.2270 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4746    2.8248    0.5849 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1790    1.5136    0.4223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9074    0.5636   -1.3044 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7513   -0.7791   -0.1093 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0805   -2.0285   -0.5235 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1008   -1.0355    0.1088 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5302    1.2535    0.6491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2955    1.1878   -1.3868 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1671   -3.0324   -0.1382 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0052   -0.0474    0.4762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8543   -0.2322   -0.0610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5233   -0.2840    1.3002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4353   -1.4872    1.4567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6339    0.8647    0.8305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6314    3.1952    0.1260 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3861    2.8474   -1.2750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2465    3.0018    1.6410 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0478    3.6627    0.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0279   -0.5232   -1.2426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3678    0.7598   -2.2395 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1452   -2.2291    0.0052 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9133   -2.0316   -1.6053 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2048    2.0470    0.9542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2516    2.2765   -1.4831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8355    0.7896   -2.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9738   -3.4624    0.8531 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2274   -3.8564   -0.8567 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0019    1.5368    0.6128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7437   -0.3132    2.0703 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.2321   -1.4768    0.7056 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 15  1  0  0  0  0
  2 17  2  0  0  0  0
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  4  9  1  0  0  0  0
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  5  8  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
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  6 22  1  0  0  0  0
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  7 24  1  0  0  0  0
  8 13  1  0  0  0  0
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 19 40  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00980

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCC(=O)NCC[C@@H]1CCC2=C1C1=C(OCC1)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C16H21NO2/c1-2-15(18)17-9-7-12-4-3-11-5-6-14-13(16(11)12)8-10-19-14/h5-6,12H,2-4,7-10H2,1H3,(H,17,18)/t12-/m0/s1

> <INCHI_KEY>
YLXDSYKOBKBWJQ-LBPRGKRZSA-N

> <FORMULA>
C16H21NO2

> <MOLECULAR_WEIGHT>
259.3434

> <EXACT_MASS>
259.157228921

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
2.8507719115099877e-09

> <JCHEM_AVERAGE_POLARIZABILITY>
29.99019812612213

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-{2-[(8S)-1H,2H,6H,7H,8H-indeno[5,4-b]furan-8-yl]ethyl}propanamide

> <ALOGPS_LOGP>
3.03

> <JCHEM_LOGP>
2.5705583956666667

> <ALOGPS_LOGS>
-4.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.822429841668233

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3609231900834287

> <JCHEM_POLAR_SURFACE_AREA>
38.33

> <JCHEM_REFRACTIVITY>
75.5185

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.64e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

$$$$