Mrv1572004221606222D          

 25 25  0  0  0  0            999 V2000
   -2.4858    2.1206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1716   -2.2296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9431    0.3065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1980   -0.4781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1361    0.4780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6460   -1.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8548   -0.4781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3028   -1.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1149    0.0806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2945   -0.0056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1519    0.9196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5720    1.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5999    0.3065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5841   -0.1351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8390   -0.9197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5042   -0.9197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7591   -0.1351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2071    0.4780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2865    0.8876    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1716   -1.4046    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9589    0.7481    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4620    1.2626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2016    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.8796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3571   -3.8796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  8  7  1  0  0  0  0
 10  9  2  0  0  0  0
 12  1  1  0  0  0  0
 13  7  1  0  0  0  0
 13 11  1  0  0  0  0
 14  5  2  0  0  0  0
 15  6  2  0  0  0  0
 15 14  1  0  0  0  0
 16  8  1  0  0  0  0
 17 14  1  0  0  0  0
 17 16  2  0  0  0  0
 18 13  1  0  0  0  0
 18 17  1  0  0  0  0
 19  9  1  0  0  0  0
 19 12  2  0  0  0  0
 20  2  1  0  0  0  0
 20 15  1  0  0  0  0
 20 16  1  0  0  0  0
 21 10  1  0  0  0  0
 21 11  1  0  0  0  0
 21 12  1  0  0  0  0
 22 18  2  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT001248

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H19N3O.ClH.2H2O/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;2*1H2

> <INCHI_KEY>
VRSLTNZJOUZKLX-UHFFFAOYSA-N

> <FORMULA>
C18H24ClN3O3

> <MOLECULAR_WEIGHT>
365.86

> <EXACT_MASS>
365.1506193

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
33.19532783959164

> <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 dihydrate 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>
86.77949999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.48e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ondansetron dihydrate hydrochloride

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT001248

> <NAME>
Ondansetron hydrochloride dihydrate

> <DRUG_DRUGBANK_ID>
DB00904

> <DRUG_NAME>
Ondansetron

> <CAS_NUMBER>
103639-04-9

> <UNII>
NMH84OZK2B

$$$$