Mrv1909 09252020472D          

 24 27  0  0  0  0            999 V2000
   -1.0391   -0.0507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7124   -0.5401    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3811   -0.0507    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0980   -0.4578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1242    0.7338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3007    0.7338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8793    1.4556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3007    2.1580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1242    2.1580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5359    1.4460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3220   -0.4674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3898   -0.0507    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1115   -0.4674    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1115   -1.2909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8237   -1.7074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6522   -1.7074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3642   -1.2956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3642   -0.4674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6472   -0.0507    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6472   -0.9323    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3498   -2.1580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8236   -0.0507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3220   -1.2909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3642    1.4463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  7  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  9  1  0  0  0  0
 10  5  2  0  0  0  0
 11  1  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  6  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  1  0  0  0
 21 20  1  0  0  0  0
 15 20  1  1  0  0  0
 19 22  1  0  0  0  0
 22 13  1  0  0  0  0
 23 11  2  0  0  0  0
 10 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00407

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1N=C(C(=O)N[C@@H]2C[C@@H]3CCC[C@H](C2)N3C)C2=CC=CC(O)=C12

> <INCHI_IDENTIFIER>
InChI=1S/C18H24N4O2/c1-21-12-5-3-6-13(21)10-11(9-12)19-18(24)16-14-7-4-8-15(23)17(14)22(2)20-16/h4,7-8,11-13,23H,3,5-6,9-10H2,1-2H3,(H,19,24)/t11-,12+,13-

> <INCHI_KEY>
AJEBHUMZPBDLQF-CLLJXQQHSA-N

> <FORMULA>
C18H24N4O2

> <MOLECULAR_WEIGHT>
328.416

> <EXACT_MASS>
328.189926029

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9730834315801983

> <JCHEM_AVERAGE_POLARIZABILITY>
36.4987770874277

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.34

> <JCHEM_LOGP>
1.0054301870131115

> <ALOGPS_LOGS>
-2.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.458409562953182

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.346488413741293

> <JCHEM_PKA_STRONGEST_BASIC>
8.721526597059674

> <JCHEM_POLAR_SURFACE_AREA>
70.39

> <JCHEM_REFRACTIVITY>
103.80659999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.06e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hypobromous acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00407

> <NAME>
7-hydroxygranisetron

> <CAS_NUMBER>
133841-15-3

> <UNII>
GG8LX5R3UF

$$$$