904
  Mrv0541 02231215052D          

 22 25  0  0  1  0            999 V2000
    4.2713   -1.2750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5862    1.3159    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6362   -0.7883    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9103   -0.9271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3330   -0.3593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5880    0.4254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0312    1.0343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2270    0.8503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9822    0.0970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5248   -0.5246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8608   -0.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1901    0.0970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9453    0.8503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5862    2.1080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6475   -0.5246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1410    1.0343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2228   -1.3206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9613   -0.0659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8392   -0.3593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5842    0.4254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7487   -0.1518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1370   -2.1080    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>
DB00904

> <DATABASE_NAME>
drugbank

> <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_NEUTRAL_MICROSPECIES_CHARGE>
0.6884348057950048

> <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_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.126268472929226

> <JCHEM_PKA_STRONGEST_BASIC>
7.3443138844877165

> <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>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00904

> <SECONDARY_ACCESSION_NUMBERS>
APRD00481

> <DRUG_GROUPS>
approved; withdrawn

> <GENERIC_NAME>
Ondansetron

> <SYNONYMS>
Ondansetron

> <PRODUCTS>
Accel-ondansetron; Accel-ondansetron ODT; Ag-ondansetron; Apo-ondansetron; Athena-ondansetron ODT; Auro-ondansetron Injection; Auro-ondansetron ODT; Ava-ondansetron; Bio-ondansetron; Ccp-ondansetron; Dom-ondansetron; Ipg-ondansetron; Jamp Ondansetron; Jamp Ondansetron Odf; Jamp-ondansetron; MKO Melt; MKO Melt Dose Pack; Mar-ondansetron; Mar-ondansetron ODT; Mint-ondansetron; Mint-ondansetron ODT; Mint-ondansetron Solution; Mpm Pak; Mylan-ondansetron; Nat-ondansetron; Nu-ondansetron; Ondansetron; Ondansetron HCL; Ondansetron Hydrochloride; Ondansetron Hydrochloride Dihydrate Injection; Ondansetron Hydrochloride and Dextrose; Ondansetron Injection; Ondansetron Injection BP; Ondansetron Injection USP; Ondansetron Injection USP -(preservative Free); Ondansetron Injection USP -(with Preservative); Ondansetron Injection USP -(with Preservatives); Ondansetron Injection, USP; Ondansetron ODT; Ondansetron Omega -(preservative Free - Single Dose Vials); Ondansetron Omega -(with Preservative - Multidose Vial); Ondansetron and Dextrose; Ondansetron hydrochloride; Ondansetron hydrochloride and dextrose; Ondansetron-odan; Ondissolve Odf; PHL-ondansetron; PMS-ondansetron; PMS-ondansetron ODT; Priva-ondansetron; Ran-ondansetron; Ratio-ondansetron; Riva-ondansetron; Sandoz Ondansetron; Septa-ondansetron; Sumansetron; Teva-ondansetron; Van-ondansetron; Zofran; Zofran Inj 2mg/ml; Zofran ODT; Zofran Tab 4mg; Zofran Tab 8mg; Zuplenz; Zym-ondansetron

> <INTERNATIONAL_BRANDS>
Zophren

> <SALTS>
Ondansetron hydrochloride; Ondansetron hydrochloride dihydrate

$$$$