904
  Mrv1652305271900242D          

 22 25  0  0  1  0            999 V2000
    4.2721   -1.2752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5868    1.3161    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6374   -0.7885    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9117   -0.9273    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3338   -0.3593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5890    0.4254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0320    1.0345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2278    0.8505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9828    0.0970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5256   -0.5246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8618   -0.9502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1907    0.0970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9457    0.8505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5868    2.1084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6479   -0.5246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1414    1.0345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2240   -1.3208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9625   -0.0659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8396   -0.3593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5844    0.4254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7499   -0.1518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1382   -2.1084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  8  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3 11  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4 17  2  0  0  0  0
  4 21  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  2  0  0  0  0
 13 16  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 22  1  0  0  0  0
 18 21  2  0  0  0  0
 19 20  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D2925

> <DATABASE_NAME>
t3db

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H19N3O/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

> <INCHI_KEY>
FELGMEQIXOGIFQ-UHFFFAOYSA-N

> <FORMULA>
C18H19N3O

> <MOLECULAR_WEIGHT>
293.363

> <EXACT_MASS>
293.152812245

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
33.16037978817858

> <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

> <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>
86.77950000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.48e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ondansetron

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2925

> <NAME>
Ondansetron

> <CAS>
99614-02-5

> <SYNONYMS>
Zofran; Zofran odt; Zophren; Zudan; Zuplenz

> <TYPES>
Organic Compound; Amine; Amide; Ester; Drug; Food Toxin; Antipsychotic Agent; Anti-Anxiety Agent; Antiemetic; Serotonin Antagonist; Antipruritic; Metabolite; Synthetic Compound

$$$$