Mrv0541 07091309152D          

 24 27  0  0  0  0            999 V2000
    2.1310    0.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1929   -1.4572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7062   -2.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1175   -1.3600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2444   -0.5581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6220   -0.9357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3769   -1.5788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4035   -2.8706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2248   -1.5105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6290   -1.9119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8127   -2.0914    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1634   -0.5574    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5820   -0.9250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0742   -2.3463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5875   -2.9922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3013   -2.6349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6135   -2.1792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1249   -2.5470    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1318   -3.6799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3369   -3.4591    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7132   -0.1214    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6643   -1.3558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4875    0.2013    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1480   -0.3248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  5  4  1  0  0  0  0
  6  4  1  0  0  0  0
  7  2  1  0  0  0  0
  8  3  1  0  0  0  0
 11  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12  5  1  0  0  0  0
 12  9  1  0  0  0  0
 13  6  1  0  0  0  0
 13 10  1  0  0  0  0
 14  7  2  0  0  0  0
 15  8  2  0  0  0  0
 15 14  1  0  0  0  0
 16 14  1  0  0  0  0
 17 16  1  0  0  0  0
 11 18  1  1  0  0  0
 18 17  1  0  0  0  0
 19 15  1  0  0  0  0
 20 16  2  0  0  0  0
 20 19  1  0  0  0  0
 21  1  1  0  0  0  0
 21 12  1  0  0  0  0
 21 13  1  0  0  0  0
 22 17  2  0  0  0  0
 12 23  1  6  0  0  0
 13 24  1  1  0  0  0
M  END
> <DATABASE_ID>
DBMET00406

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]12CCC[C@]([H])(C[C@@H](C1)NC(=O)C1=NNC3=CC=CC=C13)N2C

> <INCHI_IDENTIFIER>
InChI=1S/C17H22N4O/c1-21-12-5-4-6-13(21)10-11(9-12)18-17(22)16-14-7-2-3-8-15(14)19-20-16/h2-3,7-8,11-13H,4-6,9-10H2,1H3,(H,18,22)(H,19,20)/t11-,12+,13-

> <INCHI_KEY>
GHVQAOGYNZNTIA-CLLJXQQHSA-N

> <FORMULA>
C17H22N4O

> <MOLECULAR_WEIGHT>
298.3828

> <EXACT_MASS>
298.179361346

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.988491879881425

> <JCHEM_AVERAGE_POLARIZABILITY>
33.3152261759528

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[(1R,3r,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-1H-indazole-3-carboxamide

> <ALOGPS_LOGP>
2.57

> <JCHEM_LOGP>
1.4182718907472405

> <ALOGPS_LOGS>
-3.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.65011212531798

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.999541809049704

> <JCHEM_PKA_STRONGEST_BASIC>
8.976393439895391

> <JCHEM_POLAR_SURFACE_AREA>
61.02

> <JCHEM_REFRACTIVITY>
86.60969999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.38e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00406

> <NAME>
9'-desmethylgranisetron

> <UNII>
KC8X636ZZE

$$$$