Mrv1572003311602522D          

 29 31  0  0  0  0            999 V2000
    3.6789    1.3247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0953    1.3247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1936   -1.0394    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8215    0.0611    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8215   -0.7643    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0953   -0.3566    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2433    1.1312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9783    0.0407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9783   -0.7744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1936    0.2954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6916    0.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4050    0.0407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2853   -0.3669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6916   -1.1923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4050   -0.7744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1936    1.1209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1286    0.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5299    1.5387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6062    0.3158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6062   -1.0190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3820    0.0916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3820    0.9171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0953   -0.3158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6686   -0.3158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9362    1.5387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2433    0.2954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0953   -1.1312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6686   -1.1312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3820   -1.5387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  2  0  0  0  0
  2 22  1  0  0  0  0
  3  9  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  4 17  1  0  0  0  0
  4 19  1  0  0  0  0
  5 20  2  0  0  0  0
  6 19  2  0  0  0  0
  6 20  1  0  0  0  0
  7 18  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 14  2  0  0  0  0
 10 13  2  0  0  0  0
 10 16  1  0  0  0  0
 11 12  1  0  0  0  0
 12 15  2  0  0  0  0
 12 17  1  0  0  0  0
 14 15  1  0  0  0  0
 16 18  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
 23 27  1  0  0  0  0
 24 28  2  0  0  0  0
 27 29  2  0  0  0  0
 28 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT001798

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)C1=CC=CC=C1.CN(C)CCC1=CNC2=CC=C(CN3C=NC=N3)C=C12

> <INCHI_IDENTIFIER>
InChI=1S/C15H19N5.C7H6O2/c1-19(2)6-5-13-8-17-15-4-3-12(7-14(13)15)9-20-11-16-10-18-20;8-7(9)6-4-2-1-3-5-6/h3-4,7-8,10-11,17H,5-6,9H2,1-2H3;1-5H,(H,8,9)

> <INCHI_KEY>
JPRXYLQNJJVCMZ-UHFFFAOYSA-N

> <FORMULA>
C22H25N5O2

> <MOLECULAR_WEIGHT>
391.475

> <EXACT_MASS>
391.200825065

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
29.999849183730067

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
benzoic acid; dimethyl(2-{5-[(1H-1,2,4-triazol-1-yl)methyl]-1H-indol-3-yl}ethyl)amine

> <ALOGPS_LOGP>
1.67

> <JCHEM_LOGP>
1.7678793143333331

> <ALOGPS_LOGS>
-2.90

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.235220374974688

> <JCHEM_PKA_STRONGEST_BASIC>
9.5572980010281

> <JCHEM_POLAR_SURFACE_AREA>
49.74

> <JCHEM_REFRACTIVITY>
93.13229999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.38e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benzoic acid; maxalt

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001798

> <NAME>
Rizatriptan benzoate

> <DRUG_DRUGBANK_ID>
DB00953

> <DRUG_NAME>
Rizatriptan

> <CAS_NUMBER>
145202-66-0

> <UNII>
WR978S7QHH

$$$$