Mrv0541 08221313352D          

 23 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
   -0.3028    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
   -1.1519   -0.9196    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
   -2.5720   -1.3001    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
   -1.9589   -0.7481    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
   -2.2945    0.0056    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
   -0.5999   -0.3065    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
    5.4373    0.0000    0.0000 Cl  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
 11  1  1  0  0  0  0
 12  5  2  0  0  0  0
 13  9  1  0  0  0  0
 13 11  2  0  0  0  0
 14  6  2  0  0  0  0
 14 12  1  0  0  0  0
 15  7  1  0  0  0  0
 16 12  1  0  0  0  0
 16 15  2  0  0  0  0
 17 16  1  0  0  0  0
 18 10  2  0  0  0  0
 18 11  1  0  0  0  0
 19 10  1  0  0  0  0
 19 13  1  0  0  0  0
 20  2  1  0  0  0  0
 20 14  1  0  0  0  0
 20 15  1  0  0  0  0
 21  8  1  0  0  0  0
 21  9  1  0  0  0  0
 21 17  1  0  0  0  0
 22 17  2  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT000247

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.CN1C2=C(C3=CC=CC=C13)C(=O)N(CC1=C(C)N=CN1)CC2

> <INCHI_IDENTIFIER>
InChI=1S/C17H18N4O.ClH/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);1H

> <INCHI_KEY>
FNYQZOVOVDSGJH-UHFFFAOYSA-N

> <FORMULA>
C17H19ClN4O

> <MOLECULAR_WEIGHT>
330.812

> <EXACT_MASS>
330.124738957

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.2304627810202698

> <JCHEM_AVERAGE_POLARIZABILITY>
32.40408185982521

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.78

> <JCHEM_LOGP>
0.9822388513333334

> <ALOGPS_LOGS>
-2.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.044975509549614

> <JCHEM_PKA_STRONGEST_BASIC>
6.476371375527507

> <JCHEM_POLAR_SURFACE_AREA>
53.92

> <JCHEM_REFRACTIVITY>
86.24689999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.39e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000247

> <NAME>
Alosetron hydrochloride

> <DRUG_DRUGBANK_ID>
DB00969

> <DRUG_NAME>
Alosetron

> <CAS_NUMBER>
122852-69-1

> <UNII>
2F5R1A46YW

$$$$