Mrv1909 04252314232D          

 21 23  0  0  0  0            999 V2000
   -2.9951    2.0089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7402    1.2242    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -3.5248    0.9693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4852    0.4396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6783    0.2681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4233   -0.5164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9083   -1.1839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4233   -1.8513    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6387   -1.5964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6387   -0.7714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0756   -0.3589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7901   -0.7714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7901   -1.5964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0756   -2.0089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5046   -0.3589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2191   -0.7714    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9727   -0.4358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5248   -1.0489    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1123   -1.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3053   -1.5919    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9556    1.4792    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 16 20  1  0  0  0  0
  2 21  1  0  0  0  0
M  CHG  2   2   1  21  -1
M  END
> <DATABASE_ID>
DBMET03668

> <DATABASE_NAME>
drugbank

> <SMILES>
C[N+](C)([O-])CCC1=CNC2=C1C=C(CN1C=NC=N1)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C15H19N5O/c1-20(2,21)6-5-13-8-17-15-4-3-12(7-14(13)15)9-19-11-16-10-18-19/h3-4,7-8,10-11,17H,5-6,9H2,1-2H3

> <INCHI_KEY>
DQTBNOJGXNZYDG-UHFFFAOYSA-N

> <FORMULA>
C15H19N5O

> <MOLECULAR_WEIGHT>
285.351

> <EXACT_MASS>
285.158960252

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.9899608473229145

> <JCHEM_AVERAGE_POLARIZABILITY>
30.7666759878104

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N,N-dimethyl-2-{5-[(1H-1,2,4-triazol-1-yl)methyl]-1H-indol-3-yl}ethanamine oxide

> <JCHEM_LOGP>
0.643504131

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
69.56

> <JCHEM_REFRACTIVITY>
95.17719999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
rizatriptan N-oxide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET03668

> <NAME>
Rizatriptan N10-oxide

> <CAS_NUMBER>
260435-42-5

> <UNII>
YNT22B2U4T

$$$$