BIC
  Mrv0541 02241213262D          

 21 23  0  0  0  0            999 V2000
   -2.1990   -0.1621    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6839    0.5053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1990    1.1728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6999    1.3303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0145    0.9178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0145    0.0928    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6999   -0.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4144    0.9178    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4144    0.0928    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6999   -1.1447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4540   -0.9467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9019   -1.5598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8390    0.0640    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4517   -0.6068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2762   -0.5780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6635    0.1504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4880    0.1792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9252   -0.5204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5379   -1.2489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7134   -1.2777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7758   -0.2535    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  9  1  0  0  0  0
  1 11  1  6  0  0  0
  1 21  1  1  0  0  0
  2  3  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 13  1  6  0  0  0
  6 14  1  1  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8  9  1  0  0  0  0
 11 12  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
M  END
> <DATABASE_ID>
DB07461

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(CCN2CC[C@@](N)(CC3=CC=CC=C3)C(=O)N12)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H19N3O2/c16-15(10-12-4-2-1-3-5-12)7-9-17-8-6-13(11-19)18(17)14(15)20/h1-5,11,13H,6-10,16H2/t13-,15+/m0/s1

> <INCHI_KEY>
JVDDTUQPPBUQDD-DZGCQCFKSA-N

> <FORMULA>
C15H19N3O2

> <MOLECULAR_WEIGHT>
273.3303

> <EXACT_MASS>
273.147726867

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.886530477649308

> <JCHEM_AVERAGE_POLARIZABILITY>
27.95384703625927

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,7S)-7-amino-7-benzyl-8-oxo-hexahydro-1H-pyrazolo[1,2-a]pyridazine-1-carbaldehyde

> <ALOGPS_LOGP>
-0.17

> <JCHEM_LOGP>
-0.2522061716666672

> <ALOGPS_LOGS>
-1.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.28730847174234

> <JCHEM_PKA_STRONGEST_BASIC>
7.892814418282744

> <JCHEM_POLAR_SURFACE_AREA>
66.64

> <JCHEM_REFRACTIVITY>
75.59060000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.33e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07461

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-AMINO-3-BENZYL-9-CARBOXAMIDE[4.3.0]BICYCLO-1,6-DIAZANONAN-2-ONE

$$$$