Mrv1652312041601592D          

 26 27  0  0  0  0            999 V2000
   -2.6069    0.6359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6118    1.4612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8204    0.3883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8253    1.7234    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3351    1.0583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4807   -0.3592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2427   -1.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6602   -0.4467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3255    0.2233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7431   -0.1601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6070    0.2767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3255    1.8740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5194    0.9758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6505   -1.8740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1796    0.2282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7286   -0.9903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6216    1.1069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5826   -1.1505    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0342    0.6359    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0391    0.2573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3158   -0.1456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7528    0.2282    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4664    0.2427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8885   -0.1261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0342    1.4612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4664    0.6408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  3  1  0  0  0  0
  7  8  1  0  0  0  0
  8  6  2  0  0  0  0
  9  1  1  0  0  0  0
 11 21  1  0  0  0  0
 12  2  1  0  0  0  0
 13  5  1  0  0  0  0
 14  7  2  0  0  0  0
 15  8  1  0  0  0  0
 16 10  2  0  0  0  0
 17 11  2  0  0  0  0
 18  7  1  0  0  0  0
 19  9  1  0  0  0  0
 20 10  1  0  0  0  0
 21 20  1  0  0  0  0
 19 22  1  6  0  0  0
 23 10  1  0  0  0  0
 24 11  1  0  0  0  0
 25 19  1  0  0  0  0
 26 22  1  0  0  0  0
  4  5  1  0  0  0  0
 12 25  1  0  0  0  0
 13 15  2  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT001957

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H17N3O.C4H6O4/c1-16-9-3-5-13-11(7-9)10-6-8(14(15)18)2-4-12(10)17-13;5-3(6)1-2-4(7)8/h2,4,6,9,16-17H,3,5,7H2,1H3,(H2,15,18);1-2H2,(H,5,6)(H,7,8)/t9-;/m1./s1

> <INCHI_KEY>
WHTHWNUUXINXHN-SBSPUUFOSA-N

> <FORMULA>
C18H23N3O5

> <MOLECULAR_WEIGHT>
361.398

> <EXACT_MASS>
361.163770853

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
27.636964287039582

> <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; butanedioic acid

> <ALOGPS_LOGP>
1.20

> <JCHEM_LOGP>
1.0779760430000005

> <ALOGPS_LOGS>
-3.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
17.269376698435288

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.536193662863518

> <JCHEM_PKA_STRONGEST_BASIC>
10.421212164253232

> <JCHEM_POLAR_SURFACE_AREA>
70.91

> <JCHEM_REFRACTIVITY>
71.8382

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.23e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
frovatriptan; succinic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001957

> <NAME>
Frovatriptan succinate anhydrous

> <DRUG_DRUGBANK_ID>
DB00998

> <DRUG_NAME>
Frovatriptan

> <CAS_NUMBER>
158930-09-7

> <UNII>
36K05YF32G

$$$$