Mrv1909 10131916542D          

 27 27  0  0  1  0            999 V2000
    6.1330    0.8623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4471    0.4662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8190    0.4662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7611    0.8624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5051    0.8623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8190   -0.3258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0750    0.4663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7611    1.6545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3151   -1.2926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0025   -1.4460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0247    1.5723    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2995   -0.6936    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0257   -0.5318    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7718   -0.1028    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9633   -0.2682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0268    0.6818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4206    0.3533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4698    1.2906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6655    1.1067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3714    0.3533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6161    1.1067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9141   -0.2682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4205    1.2906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7225   -0.1028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0750   -0.5318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9774    0.6818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2502   -0.6936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  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  4  2  0  0  0  0
  8  4  1  0  0  0  0
 10 27  2  0  0  0  0
 11 19  1  0  0  0  0
 11 21  1  0  0  0  0
 14 12  1  6  0  0  0
 12 25  1  0  0  0  0
 13 27  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 26  2  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT001958

> <DATABASE_NAME>
drugbank

> <SMILES>
O.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.H2O/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);1H2/t9-;;/m1../s1

> <INCHI_KEY>
CUETXFMONOSVJA-KLQYNRQASA-N

> <FORMULA>
C18H25N3O6

> <MOLECULAR_WEIGHT>
379.413

> <EXACT_MASS>
379.174335537

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
52

> <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 butanedioic acid hydrate

> <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>
14.536193662863516

> <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>
3-methyl-[1,2,4]triazino[3,4-a]phthalazin-4-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001958

> <NAME>
Frovatriptan succinate

> <DRUG_DRUGBANK_ID>
DB00998

> <DRUG_NAME>
Frovatriptan

> <CAS_NUMBER>
158930-17-7

> <UNII>
D28J6W18HY

$$$$