Mrv1909 04252314262D          

 21 23  0  0  0  0            999 V2000
   -2.8596   -1.4815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0526   -1.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5006   -1.9231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7977   -0.5254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9907   -0.3538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7358    0.4307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2207    1.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7358    1.7656    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0487    1.5106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7632    1.9231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4777    1.5106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1922    1.9231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4777    0.6856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1922    0.2731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1922   -0.5518    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8596   -1.0367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6047   -1.8213    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7797   -1.8213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5247   -1.0367    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7632    0.2731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0487    0.6856    0.0000 C   0  0  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
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 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 15 19  1  0  0  0  0
 13 20  1  0  0  0  0
 20 21  2  0  0  0  0
  6 21  1  0  0  0  0
  9 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00948

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H19N5O/c1-19(2)4-3-11-7-17-14-6-15(21)12(5-13(11)14)8-20-10-16-9-18-20/h5-7,9-10,17,21H,3-4,8H2,1-2H3

> <INCHI_KEY>
YQPPJBHQJWSUTE-UHFFFAOYSA-N

> <FORMULA>
C15H19N5O

> <MOLECULAR_WEIGHT>
285.3443

> <EXACT_MASS>
285.158960255

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.9899010468971983

> <JCHEM_AVERAGE_POLARIZABILITY>
30.891935834424036

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[2-(dimethylamino)ethyl]-5-[(1H-1,2,4-triazol-1-yl)methyl]-1H-indol-6-ol

> <JCHEM_LOGP>
0.5387268451603019

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_POLAR_SURFACE_AREA>
69.97

> <JCHEM_REFRACTIVITY>
95.11319999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
3-[2-(dimethylamino)ethyl]-5-(1,2,4-triazol-1-ylmethyl)-1H-indol-6-ol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00948

> <NAME>
N-Monodesmethyl Rizatriptan

> <CAS_NUMBER>
144034-84-4

> <UNII>
OMH84Z34GP

$$$$