998
  Mrv0541 02231215102D          

 18 20  0  0  1  0            999 V2000
    6.6612   -1.7546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6342    1.2635    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3595   -1.0023    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6843   -0.8406    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8873   -0.4116    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6956   -0.5770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6323    0.3731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2382    0.0447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1892    0.9819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.7979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0303    0.0447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2750    0.7979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5729   -0.5770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0793    0.9819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3812   -0.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5842   -0.8406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6361    0.3731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9089   -1.0023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  2  0  0  0  0
  2 10  1  0  0  0  0
  2 12  1  0  0  0  0
  5  3  1  6  0  0  0
  3 16  1  0  0  0  0
  4 18  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 17  2  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00998

> <DATABASE_NAME>
drugbank

> <SMILES>
CN[C@@H]1CCC2=C(C1)C1=C(N2)C=CC(=C1)C(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H17N3O/c1-16-9-3-5-13-11(7-9)10-6-8(14(15)18)2-4-12(10)17-13/h2,4,6,9,16-17H,3,5,7H2,1H3,(H2,15,18)/t9-/m1/s1

> <INCHI_KEY>
XPSQPHWEGNHMSK-SECBINFHSA-N

> <FORMULA>
C14H17N3O

> <MOLECULAR_WEIGHT>
243.3043

> <EXACT_MASS>
243.137162181

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9996210237729305

> <JCHEM_AVERAGE_POLARIZABILITY>
27.63353411902247

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R)-3-(methylamino)-2,3,4,9-tetrahydro-1H-carbazole-6-carboxamide

> <ALOGPS_LOGP>
1.20

> <JCHEM_LOGP>
1.0779760430000005

> <ALOGPS_LOGS>
-3.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
17.269376698435288

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.536193662863516

> <JCHEM_PKA_STRONGEST_BASIC>
10.421212164253232

> <JCHEM_POLAR_SURFACE_AREA>
70.91

> <JCHEM_REFRACTIVITY>
71.8382

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.23e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00998

> <SECONDARY_ACCESSION_NUMBERS>
APRD00270

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Frovatriptan

> <SYNONYMS>
Frovatriptan

> <PRODUCTS>
Apo-frovatriptan; Frova; Frovatriptan; Frovatriptan Succinate; Jamp Frovatriptan; Mint-frovatriptan; Teva-frovatriptan

> <INTERNATIONAL_BRANDS>
Frova; Miguard

> <SALTS>
Frovatriptan succinate; Frovatriptan succinate anhydrous

$$$$