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>
T3D2940

> <DATABASE_NAME>
t3db

> <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_AVERAGE_POLARIZABILITY>
29.99984918373008

> <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-ylmethyl)-1H-indol-3-yl]ethyl})amine

> <ALOGPS_LOGP>
1.67

> <JCHEM_LOGP>
1.7678793143333331

> <ALOGPS_LOGS>
-2.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.235220374974688

> <JCHEM_PKA_STRONGEST_BASIC>
9.55729800100579

> <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>
maxalt

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D2940

> <NAME>
Rizatriptan

> <CAS>
145202-66-0

> <SYNONYMS>
Maxalt; Maxalt MLT; Maxalt-MLT; MK 462 Free Base; 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; Rizatriptan benzoat; Rizatriptan benzoate; Rizatriptanum

> <TYPES>
Organic Compound; Amine; Drug; Vasoconstrictor Agent; Anti-Inflammatory Agent; Anti-Migraine Agent; Selective Serotonin Agonist; Serotonin Agonist; Serotonin Antagonist; Metabolite; Synthetic Compound; Serotonin Receptor Agonist

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