9970357
  -OEChem-01051815283D

 38 41  0     1  0  0  0  0  0999 V2000
   -0.2742    1.7149   -0.2982 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5464   -0.6154   -0.6629 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9598   -0.2464   -0.3918 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3604   -1.6070   -0.1347 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6454   -1.9755   -0.0006 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8806    0.6635    0.8734 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2560    0.3742   -0.5062 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3249   -0.6630    1.5149 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1523    1.4923    0.6247 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2329   -0.4839   -1.3354 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3505   -1.3550    0.6029 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0685    0.7335   -0.3504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2135    0.4882   -0.2960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4653   -0.3000   -0.1574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7428    0.2148   -0.0466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5260   -0.9292    0.0581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3601    1.4764   -0.0182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9156   -0.8912    0.1916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7529    1.5369    0.1151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5156    0.3720    0.2177 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1879    1.1995    1.5309 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1141    1.3321   -1.0249 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4609   -1.3182    1.6756 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7717   -0.4734    2.4983 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6759    1.6703    1.5716 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8927    2.4725    0.2078 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8275   -1.4833   -1.5405 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3771   -0.0239   -2.3216 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3104   -1.4551    1.1252 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0258   -2.3807    0.3876 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1867    1.3073   -1.2782 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0766    0.6512    0.0745 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9118   -1.2592   -0.3235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8566   -2.9646    0.0449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7874    2.3950   -0.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5063   -1.7970    0.2716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2461    2.5052    0.1386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5954    0.4471    0.3202 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3  7  1  0  0  0  0
  3 13  1  0  0  0  0
  3 33  1  0  0  0  0
  4  5  1  0  0  0  0
  4 14  2  0  0  0  0
  5 16  1  0  0  0  0
  5 34  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 21  1  0  0  0  0
  7 10  1  0  0  0  0
  7 22  1  0  0  0  0
  8 11  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 12  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
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 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 35  1  0  0  0  0
 18 20  1  0  0  0  0
 18 36  1  0  0  0  0
 19 20  2  0  0  0  0
 19 37  1  0  0  0  0
 20 38  1  0  0  0  0
M  END
> <DATABASE_ID>
DB05586

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H]N([C@@H]1CN2CCC1CC2)C(=O)C1=NN([H])C2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C15H18N4O/c20-15(14-11-3-1-2-4-12(11)17-18-14)16-13-9-19-7-5-10(13)6-8-19/h1-4,10,13H,5-9H2,(H,16,20)(H,17,18)/t13-/m1/s1

> <INCHI_KEY>
TXCYUSKWBHUVEP-CYBMUJFWSA-N

> <FORMULA>
C15H18N4O

> <MOLECULAR_WEIGHT>
270.336

> <EXACT_MASS>
270.148061216

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
29.06946256105606

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1H-indazole-3-carboxamide

> <ALOGPS_LOGP>
1.26

> <JCHEM_LOGP>
1.1321233763333334

> <ALOGPS_LOGS>
-3.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.630303923360366

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.974606966284833

> <JCHEM_PKA_STRONGEST_BASIC>
7.848713546887847

> <JCHEM_POLAR_SURFACE_AREA>
61.02

> <JCHEM_REFRACTIVITY>
77.64650000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.07e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1H-indazole-3-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$