953
  Mrv0541 02231215082D          

 20 22  0  0  0  0            999 V2000
    6.5944   -1.5972    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9142    1.4693    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9558   -0.5207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8695   -1.3411    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.7982    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5944   -0.2693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8137   -0.5207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8507    0.5149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8137   -1.3457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6580    0.6851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0993   -0.1082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0759   -0.9332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3847   -0.5207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0993   -1.7582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3847   -1.3457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6703   -0.1082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3633    2.0833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7215    1.6394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2021   -0.1851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -1.5128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 12  1  0  0  0  0
  2 10  1  0  0  0  0
  2 17  1  0  0  0  0
  2 18  1  0  0  0  0
  3  4  1  0  0  0  0
  3 16  1  0  0  0  0
  3 19  1  0  0  0  0
  4 20  2  0  0  0  0
  5 19  2  0  0  0  0
  5 20  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  2  0  0  0  0
  7  9  2  0  0  0  0
  7 11  1  0  0  0  0
  8 10  1  0  0  0  0
  9 14  1  0  0  0  0
 11 13  2  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 15  2  0  0  0  0
M  END
> <DATABASE_ID>
DB00953

> <DATABASE_NAME>
drugbank

> <SMILES>
CN(C)CCC1=CNC2=C1C=C(CN1C=NC=N1)C=C2

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

> <INCHI_KEY>
ULFRLSNUDGIQQP-UHFFFAOYSA-N

> <FORMULA>
C15H19N5

> <MOLECULAR_WEIGHT>
269.3449

> <EXACT_MASS>
269.164045633

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9972406097079124

> <JCHEM_AVERAGE_POLARIZABILITY>
29.999849183730085

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
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>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.22771685729457

> <JCHEM_PKA_STRONGEST_BASIC>
9.556421004446486

> <JCHEM_POLAR_SURFACE_AREA>
49.74

> <JCHEM_REFRACTIVITY>
93.1323

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.38e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00953

> <SECONDARY_ACCESSION_NUMBERS>
APRD00008

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Rizatriptan

> <SYNONYMS>
N,N-Dimethyl-2-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]-ethanamine; N,N-Dimethyl-5-(1H-1,2,4-triazol-1-ylmethyl)-1H-indole-3-ethanamine; Risatriptan; Rizatriptán; Rizatriptan; Rizatriptanum

> <PRODUCTS>
Accel-rizatriptan ODT; Act Rizatriptan; Act Rizatriptan ODT; Ag-rizatriptan ODT; Apo-rizatriptan; Apo-rizatriptan Rpd; Auro-rizatriptan; Auro-rizatriptan ODT; Bio-rizatriptan ODT; Ccp-rizatriptan ODT; Dom-rizatriptan Rdt; Ipg-rizatriptan; Jamp Rizatriptan; Jamp-rizatriptan Ir; Jamp-rizatriptan ODT; Mar-rizatriptan; Mar-rizatriptan ODT; Maxalt; Maxalt Rpd; Maxalt-mlt; Mint-rizatriptan ODT; Mylan-rizatriptan; Mylan-rizatriptan ODT; Nat-rizatriptan; Nat-rizatriptan ODT; Nra-rizatriptan ODT; PMS-rizatriptan Rdt; Priva-rizatriptan; Q-rizatriptan ODT; RIZATRIPTAN Benzoate; Riva-rizatriptan ODT; Rizafilm; Rizaport; Rizatriptan; Rizatriptan Benzoate; Rizatriptan Benzoate ODT; Rizatriptan ODT; Rizatriptan Rdt; Rizatriptan benzoate; Sandoz Rizatriptan ODT; Teva-rizatriptan; Teva-rizatriptan ODT; Van-rizatriptan; Van-rizatriptan ODT

> <INTERNATIONAL_BRANDS>
RizaFilm

> <SALTS>
Rizatriptan benzoate

$$$$