Mrv1652308021722042D          

 23 25  0  0  0  0            999 V2000
   -0.8679    0.4970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8823   -0.3321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6679   -0.5842    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6437    0.7346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1599    0.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1479    0.1188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9734    0.5746    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5527    0.5164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2013   -0.2351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0256   -0.2399    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2461    0.9430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1647   -0.7345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2874    0.5601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6328    1.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5576   -0.3175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1599    1.7334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9151   -1.3843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9346    1.5152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5625   -1.7334    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.9674    0.2206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7844   -0.9430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7540    1.6462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2874    0.9915    0.0000 C   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  1  1  0  0  0  0
  5  1  1  0  0  0  0
  6  4  1  0  0  0  0
  7 11  1  0  0  0  0
  8  5  1  0  0  0  0
  9  7  1  0  0  0  0
 10  9  2  0  0  0  0
 11  8  1  0  0  0  0
 12  2  1  0  0  0  0
 13 14  2  0  0  0  0
 14  7  1  0  0  0  0
 15  8  1  0  0  0  0
 16  5  2  0  0  0  0
 17  3  1  0  0  0  0
 18  4  2  0  0  0  0
 20  6  2  0  0  0  0
 21  9  1  0  0  0  0
 22 18  1  0  0  0  0
 23 22  2  0  0  0  0
  3  6  1  0  0  0  0
 15 12  1  0  0  0  0
 23 20  1  0  0  0  0
 13 10  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT000921

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.CN1C2=C(C3=CC=CC=C13)C(=O)C(CN1C=CN=C1C)CC2

> <INCHI_IDENTIFIER>
InChI=1S/C18H19N3O.ClH/c1-12-19-9-10-21(12)11-13-7-8-16-17(18(13)22)14-5-3-4-6-15(14)20(16)2;/h3-6,9-10,13H,7-8,11H2,1-2H3;1H

> <INCHI_KEY>
MKBLHFILKIKSQM-UHFFFAOYSA-N

> <FORMULA>
C18H20ClN3O

> <MOLECULAR_WEIGHT>
329.83

> <EXACT_MASS>
329.12949

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
33.15526310041439

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
9-methyl-3-[(2-methyl-1H-imidazol-1-yl)methyl]-2,3,4,9-tetrahydro-1H-carbazol-4-one hydrochloride

> <ALOGPS_LOGP>
2.56

> <JCHEM_LOGP>
2.3499651703333324

> <ALOGPS_LOGS>
-3.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.385697836647786

> <JCHEM_PKA_STRONGEST_BASIC>
7.344313880827463

> <JCHEM_POLAR_SURFACE_AREA>
39.82

> <JCHEM_REFRACTIVITY>
86.77950000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.48e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ondansetron hydrochloride

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT000921

> <NAME>
Ondansetron hydrochloride

> <DRUG_DRUGBANK_ID>
DB00904

> <DRUG_NAME>
Ondansetron

> <CAS_NUMBER>
99614-01-4

> <UNII>
2999F27MAD

$$$$