Mrv1572010291517142D          

 21 24  0  0  0  0            999 V2000
    0.1310    1.6088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5006   -0.8028    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7916    0.6257    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7916   -0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8256    0.3506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6251    0.5143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0446   -0.1867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1310    0.7831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5832    0.3767    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7470   -0.4686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0184    0.3767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0184   -0.4489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2975    0.7831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0446    1.2418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5832   -0.4489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8703   -0.1867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2975   -0.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8703    1.2418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2766    0.5143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2766   -0.0425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6711   -1.6088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  7  1  0  0  0  0
  2 10  1  0  0  0  0
  2 21  1  0  0  0  0
  3 11  1  0  0  0  0
  3 20  2  0  0  0  0
  4 12  1  0  0  0  0
  4 20  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  2  0  0  0  0
  6  7  2  0  0  0  0
  6 14  1  0  0  0  0
  7 16  1  0  0  0  0
  9  8  1  6  0  0  0
  9 13  1  0  0  0  0
  9 15  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 17  1  0  0  0  0
 16 19  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DB09290

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1C=C(C(=O)[C@@H]2CCC3=C(C2)N=CN3)C2=C1C=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C17H17N3O/c1-20-9-13(12-4-2-3-5-16(12)20)17(21)11-6-7-14-15(8-11)19-10-18-14/h2-5,9-11H,6-8H2,1H3,(H,18,19)/t11-/m1/s1

> <INCHI_KEY>
NTHPAPBPFQJABD-LLVKDONJSA-N

> <FORMULA>
C17H17N3O

> <MOLECULAR_WEIGHT>
279.343

> <EXACT_MASS>
279.137162179

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
31.195359410912733

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5R)-5-(1-methyl-1H-indole-3-carbonyl)-4,5,6,7-tetrahydro-1H-1,3-benzodiazole

> <ALOGPS_LOGP>
2.22

> <JCHEM_LOGP>
2.2444612453333335

> <ALOGPS_LOGS>
-3.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.310156459699115

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.680195393575005

> <JCHEM_PKA_STRONGEST_BASIC>
6.356697024067484

> <JCHEM_POLAR_SURFACE_AREA>
50.68

> <JCHEM_REFRACTIVITY>
82.1429

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.96e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5R)-5-(1-methylindole-3-carbonyl)-4,5,6,7-tetrahydro-1H-1,3-benzodiazole

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB09290

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Ramosetron

> <SYNONYMS>
Ramosetron

> <INTERNATIONAL_BRANDS>
IBset; Iribo; Nasea; Nozia

> <SALTS>
Ramosetron hydrochloride

$$$$