148140
  -OEChem-10051720213D

 23 24  0     0  0  0  0  0  0999 V2000
    2.5118   -1.5757    0.2659 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4229    0.6989   -0.0620 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3801    0.5708    0.0733 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3088    1.8967    0.2474 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6605    1.8696   -0.4461 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3726   -0.6134    0.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7776    0.4956    0.0409 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8556   -0.5558    0.0782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2670   -1.8522   -0.1103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4136   -0.7403   -0.0798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6340    1.7165    0.1448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6600   -1.9108   -0.1566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2686    2.7252   -0.1740 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4356    2.0818    1.3210 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5412    1.8323   -1.5352 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2489    2.7572   -0.1945 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4348    0.7739   -0.0234 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2997   -2.7774   -0.1660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4978   -0.8113   -0.1108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6962    1.4637    0.2364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3708    2.3007    1.0329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5220    2.3382   -0.7493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1588   -2.8715   -0.2476 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  2 17  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 18  1  0  0  0  0
 10 12  2  0  0  0  0
 10 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03722

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=CC=CC2=C1CCNC2=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H11NO/c1-7-3-2-4-9-8(7)5-6-11-10(9)12/h2-4H,5-6H2,1H3,(H,11,12)

> <INCHI_KEY>
RLLZPXDJYADIEU-UHFFFAOYSA-N

> <FORMULA>
C10H11NO

> <MOLECULAR_WEIGHT>
161.2004

> <EXACT_MASS>
161.084063979

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.2102578045349863e-10

> <JCHEM_AVERAGE_POLARIZABILITY>
17.55083442467445

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-methyl-1,2,3,4-tetrahydroisoquinolin-1-one

> <ALOGPS_LOGP>
1.30

> <JCHEM_LOGP>
1.6008720716666665

> <ALOGPS_LOGS>
-2.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.84540324888368

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8417369234448728

> <JCHEM_POLAR_SURFACE_AREA>
29.1

> <JCHEM_REFRACTIVITY>
48.383900000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.53e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

$$$$