10192617
  -OEChem-10051722503D

 28 29  0     0  0  0  0  0  0999 V2000
    4.2558    0.5658   -1.1148 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7780    0.6281    0.0348 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0587   -0.6965    0.6288 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4193    0.3592    0.4806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5642    1.4945    0.1281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1613   -0.9255   -0.1451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8572    0.7411    0.0708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6286   -0.6318   -0.0842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1438    1.2514    0.1079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6820   -1.5221   -0.2050 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6684   -0.4730    0.3787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2125    0.3590   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9833   -1.0176   -0.1559 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0526   -0.1326   -0.1239 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4124    0.2464    1.5761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3518    1.9368   -0.8518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5663    2.2747    0.8952 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0983   -1.8158    0.4361 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1390   -1.0564   -1.1912 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1102    1.4896    0.4681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3231    2.3156    0.2162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5074   -2.5845   -0.3366 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6933   -0.6298    1.4631 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3862   -1.4104   -0.1119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2324    0.7330    0.0290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8281   -1.6952   -0.2449 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0336   -0.5460    0.3915 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8726   -1.2810    1.4374 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2  4  1  0  0  0  0
  2 11  1  0  0  0  0
  2 20  1  0  0  0  0
  3 14  1  0  0  0  0
  3 27  1  0  0  0  0
  3 28  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  2  0  0  0  0
  9 12  1  0  0  0  0
  9 21  1  0  0  0  0
 10 13  1  0  0  0  0
 10 22  1  0  0  0  0
 11 14  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 13  2  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12664

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC(=O)CNC1CC2=CC=CC=C2C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H14N2O/c12-11(14)7-13-10-5-8-3-1-2-4-9(8)6-10/h1-4,10,13H,5-7H2,(H2,12,14)

> <INCHI_KEY>
MNLULKBKWKTZPE-UHFFFAOYSA-N

> <FORMULA>
C11H14N2O

> <MOLECULAR_WEIGHT>
190.246

> <EXACT_MASS>
190.110613079

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
21.0682097380853

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(2,3-dihydro-1H-inden-2-yl)amino]acetamide

> <ALOGPS_LOGP>
0.79

> <JCHEM_LOGP>
0.5909521216666664

> <ALOGPS_LOGS>
-2.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.39706034271702

> <JCHEM_PKA_STRONGEST_BASIC>
8.607536416272508

> <JCHEM_POLAR_SURFACE_AREA>
55.120000000000005

> <JCHEM_REFRACTIVITY>
54.94760000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.85e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
indantadol

> <JCHEM_VEBER_RULE>
0

$$$$