SM5
  Mrv0541 02241214102D          

 28 32  0  0  0  0            999 V2000
    2.0216    0.2701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2011    0.3563    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5336   -1.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8191   -1.1587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8191   -0.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5336    0.0788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2480   -0.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2480   -1.1587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4600    2.2583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7886    1.0708    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0730    2.8103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0292    1.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1776   -0.5698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4161    1.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6491   -0.2568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6315    1.4513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1046    0.0788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5065    0.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3270    0.8513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0184    0.8993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8577    2.5554    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6625    0.0976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3571   -0.4836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0327   -0.0788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5176   -0.7462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0327   -1.4136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2876   -2.1983    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0946   -2.3698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  2 15  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  2  0  0  0  0
  6  7  2  0  0  0  0
  6  5  1  0  0  0  0
  7  8  1  0  0  0  0
  8 26  1  0  0  0  0
  8  3  2  0  0  0  0
 10 20  2  0  0  0  0
 10  2  1  0  0  0  0
 11  9  1  0  0  0  0
 12 14  2  0  0  0  0
 12 21  1  0  0  0  0
 14 16  1  0  0  0  0
 16 20  1  0  0  0  0
 16  9  2  0  0  0  0
 17 15  2  0  0  0  0
 17  5  1  0  0  0  0
 18 19  1  0  0  0  0
 18  1  1  0  0  0  0
 20 17  1  0  0  0  0
 21 11  2  0  0  0  0
 22 13  1  0  0  0  0
 22 19  1  0  0  0  0
 23 13  1  0  0  0  0
 23  1  1  0  0  0  0
 24  7  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08553

> <DATABASE_NAME>
drugbank

> <SMILES>
O\N=C1/CCC2=CC(=CC=C12)C1=CN(N=C1C1=CC=NC=C1)C1CCNCC1

> <INCHI_IDENTIFIER>
InChI=1S/C22H23N5O/c28-26-21-4-2-16-13-17(1-3-19(16)21)20-14-27(18-7-11-24-12-8-18)25-22(20)15-5-9-23-10-6-15/h1,3,5-6,9-10,13-14,18,24,28H,2,4,7-8,11-12H2/b26-21+

> <INCHI_KEY>
KWEFZSZCLBHIEQ-YYADALCUSA-N

> <FORMULA>
C22H23N5O

> <MOLECULAR_WEIGHT>
373.4509

> <EXACT_MASS>
373.190260383

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.7227188156947904

> <JCHEM_AVERAGE_POLARIZABILITY>
41.927591597682344

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[(1E)-5-[1-(piperidin-4-yl)-3-(pyridin-4-yl)-1H-pyrazol-4-yl]-2,3-dihydro-1H-inden-1-ylidene]hydroxylamine

> <ALOGPS_LOGP>
2.39

> <JCHEM_LOGP>
1.1353030176125942

> <ALOGPS_LOGS>
-3.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.41656195867497

> <JCHEM_PKA_STRONGEST_BASIC>
10.123187598728181

> <JCHEM_POLAR_SURFACE_AREA>
75.33

> <JCHEM_REFRACTIVITY>
120.35069999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.87e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08553

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(1E)-5-(1-piperidin-4-yl-3-pyridin-4-yl-1H-pyrazol-4-yl)-2,3-dihydro-1H-inden-1-one oxime

$$$$