5287789
  -OEChem-10051721033D

 39 41  0     1  0  0  0  0  0999 V2000
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   -4.5082    1.2177    1.2904 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3360   -0.2304   -1.4450 N   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4350    0.1206   -0.0956 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4281   -2.6504    1.2004 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2855   -1.5697    0.5023 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3212   -1.8769   -1.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4219    1.1745    0.0984 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0369   -1.6361   -1.6537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5823    0.2063   -2.0782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9082    1.4848   -1.3079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5093   -0.2955    0.8458 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7113   -1.4777    1.0571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5123    0.5909    0.9444 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4471   -0.3014    0.4804 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1810   -0.4568   -0.6890 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3860    0.9289    1.1232 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8645    0.6351   -1.2241 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0694    2.0208    0.5881 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8086    1.8739   -0.5856 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6392   -2.9120   -1.1836 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0244   -1.2455   -1.5488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9770    2.0278    0.6188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9602   -1.8500   -2.7262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8112   -2.2938   -1.2422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3876   -0.5259   -1.9372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4565    0.3964   -3.1482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3269    2.3187   -1.7215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9693    1.7449   -1.3673 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2707   -2.4004    0.8487 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7037   -1.3884    2.1528 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0403   -3.5398    1.0308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3721   -2.7527    0.8314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4014   -0.4640    1.2514 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2573   -1.4206   -1.1850 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8580    1.0600    2.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4455    0.5191   -2.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0351    2.9828    1.0911 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3439    2.7231   -1.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 14  2  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  8  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5 32  1  0  0  0  0
  5 33  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 11  1  0  0  0  0
  8 14  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
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 20 39  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07461

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$