980
  Mrv0541 02231215092D          

 19 21  0  0  1  0            999 V2000
    2.1316    3.1623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0172   -2.0952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9536   -1.1408    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7993    0.8714    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6267    1.6732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6149    0.7865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9492    1.5354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3412    2.0857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2482    0.2574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9121    2.0857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1316    1.8343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9121    2.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3412    2.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5046   -0.5268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    2.4982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6267    3.3233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2099   -1.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6589   -2.5390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9152   -3.3233    0.0000 C   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
  3 14  1  0  0  0  0
  3 17  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  1  0  0  0
  5  8  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 16  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00980

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB00980

> <SECONDARY_ACCESSION_NUMBERS>
APRD01213

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Ramelteon

> <SYNONYMS>
Ramelteon

> <PRODUCTS>
Ramelteon; Rozerem

$$$$