IQZ
  Mrv0541 02231216022D          

 19 22  0  0  0  0            999 V2000
    1.9557    0.8351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2225    0.4570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1833   -0.3670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8773   -0.8130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6106   -0.4350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6498    0.3891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4509    0.7490    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0652    0.1053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3874   -0.5844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8889    0.0582    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2599   -0.6787    0.0000 N   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8072   -1.3684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0164   -1.3213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3415    0.7479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1652    0.7008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5362   -0.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0835   -0.7258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4691   -2.0110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6263    0.5797    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 19  1  6  0  0  0
 11 12  1  0  0  0  0
 11 17  1  6  0  0  0
 12 13  1  0  0  0  0
 13 18  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02191

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12CCCC[N@]1CC(=O)C1=C2NC2=C1C=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C15H16N2O/c18-13-9-17-8-4-3-7-12(17)15-14(13)10-5-1-2-6-11(10)16-15/h1-2,5-6,12,16H,3-4,7-9H2/t12-/m0/s1

> <INCHI_KEY>
PGKUSHWBQJPFOP-LBPRGKRZSA-N

> <FORMULA>
C15H16N2O

> <MOLECULAR_WEIGHT>
240.3003

> <EXACT_MASS>
240.126263144

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.00024358195939433978

> <JCHEM_AVERAGE_POLARIZABILITY>
26.997896694139143

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(12bS)-1H,2H,3H,4H,6H,7H,12H,12bH-indolo[2,3-a]quinolizin-7-one

> <ALOGPS_LOGP>
2.37

> <JCHEM_LOGP>
2.1025154426666663

> <ALOGPS_LOGS>
-2.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.92037689454444

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.438450421841086

> <JCHEM_PKA_STRONGEST_BASIC>
3.393201215980143

> <JCHEM_POLAR_SURFACE_AREA>
36.1

> <JCHEM_REFRACTIVITY>
71.22059999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.07e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB02191

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01928

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(7as,12ar,12bs)-1,2,3,4,7a,12,12a,12b-Octahydroindolo[2,3-a]Quinolizin-7(6h)-One

$$$$