969
  Mrv0541 02231215082D          

 22 25  0  0  0  0            999 V2000
    4.2709   -1.6687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3327   -0.7530    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5859    0.9221    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2223   -1.7142    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7481   -0.5454    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2266    0.4565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0309    0.6405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9819   -0.2967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5876    0.0317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1899   -0.2967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9450    0.4565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5243   -0.9183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8604   -1.3436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5859    1.7142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6473   -0.9183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1408    0.6405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6357   -1.1819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8391   -0.7530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5841    0.0317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9607   -0.4596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5673    0.2279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9098   -1.3208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2  9  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3  6  1  0  0  0  0
  3 11  1  0  0  0  0
  3 14  1  0  0  0  0
  4 17  1  0  0  0  0
  4 22  2  0  0  0  0
  5 20  1  0  0  0  0
  5 22  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  2  0  0  0  0
 11 16  2  0  0  0  0
 13 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  2  0  0  0  0
 18 19  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00969

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1C2=C(C3=CC=CC=C13)C(=O)N(CC1=C(C)NC=N1)CC2

> <INCHI_IDENTIFIER>
InChI=1S/C17H18N4O/c1-11-13(19-10-18-11)9-21-8-7-15-16(17(21)22)12-5-3-4-6-14(12)20(15)2/h3-6,10H,7-9H2,1-2H3,(H,18,19)

> <INCHI_KEY>
JSWZEAMFRNKZNL-UHFFFAOYSA-N

> <FORMULA>
C17H18N4O

> <MOLECULAR_WEIGHT>
294.351

> <EXACT_MASS>
294.148061218

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.39205121121508735

> <JCHEM_AVERAGE_POLARIZABILITY>
32.51709091376847

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-methyl-2-[(5-methyl-1H-imidazol-4-yl)methyl]-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-1-one

> <ALOGPS_LOGP>
1.85

> <JCHEM_LOGP>
1.2119007720000001

> <ALOGPS_LOGS>
-2.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.31583876255286

> <JCHEM_PKA_STRONGEST_BASIC>
6.809476545902646

> <JCHEM_POLAR_SURFACE_AREA>
53.92

> <JCHEM_REFRACTIVITY>
86.40540000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.38e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00969

> <SECONDARY_ACCESSION_NUMBERS>
APRD00580

> <DRUG_GROUPS>
approved; withdrawn

> <GENERIC_NAME>
Alosetron

> <SYNONYMS>
2,3,4,5-Tetrahydro-5-methyl-2-((5-methyl-1H-imidazol-4-yl)methyl)-1H-pyrido(4,3-b)indol-1-one; Alosetron

> <PRODUCTS>
Alosetron; Alosetron Hydrochloride; Lotronex

> <SALTS>
Alosetron hydrochloride

$$$$