Mrv1909 02072016312D          

 28 28  0  0  0  0            999 V2000
   -0.0252    1.9231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6892    1.5106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0252    0.2731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6892    0.6856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7397    1.5106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7397    0.6856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9586    1.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4738    1.7655    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4737    0.4307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4541    0.2732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8830    0.2732    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5975    0.6857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5357   -0.5255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2385   -1.9231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7905   -1.3101    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5975   -1.4815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7286   -0.3539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1686    0.6857    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5810    1.4001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7561    1.4001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4369   -2.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7074   -2.4060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1423   -2.4541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4678   -1.1948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0158   -1.9690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2794   -2.3440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4190   -1.9207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2485   -3.1802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  8  1  0  0  0  0
  4  2  1  0  0  0  0
  3  4  2  0  0  0  0
  9  4  1  0  0  0  0
  5  1  1  0  0  0  0
  3  6  1  0  0  0  0
  6  5  2  0  0  0  0
  6 10  1  0  0  0  0
  9  7  2  0  0  0  0
  8  7  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 18 11  1  0  0  0  0
 11 12  1  0  0  0  0
 17 13  1  0  0  0  0
 13 15  1  0  0  0  0
 15 14  1  0  0  0  0
 15 16  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  2  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT001003

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)CCC(O)=O.CNS(=O)(=O)CC1=CC=C2NC=C(CCN(C)C)C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H21N3O2S.C4H6O4/c1-15-20(18,19)10-11-4-5-14-13(8-11)12(9-16-14)6-7-17(2)3;5-3(6)1-2-4(7)8/h4-5,8-9,15-16H,6-7,10H2,1-3H3;1-2H2,(H,5,6)(H,7,8)

> <INCHI_KEY>
PORMUFZNYQJOEI-UHFFFAOYSA-N

> <FORMULA>
C18H27N3O6S

> <MOLECULAR_WEIGHT>
413.49

> <EXACT_MASS>
413.162056775

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9970462644693793

> <JCHEM_AVERAGE_POLARIZABILITY>
32.31251785946508

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-{3-[2-(dimethylamino)ethyl]-1H-indol-5-yl}-N-methylmethanesulfonamide; butanedioic acid

> <ALOGPS_LOGP>
1.17

> <JCHEM_LOGP>
0.7419288613400098

> <ALOGPS_LOGS>
-3.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
17.140195724720286

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.244987975521886

> <JCHEM_PKA_STRONGEST_BASIC>
9.536988551879368

> <JCHEM_POLAR_SURFACE_AREA>
65.2

> <JCHEM_REFRACTIVITY>
82.08419999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.27e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,4R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosa-14,17-dien-16-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001003

> <NAME>
Sumatriptan succinate

> <DRUG_DRUGBANK_ID>
DB00669

> <DRUG_NAME>
Sumatriptan

> <CAS_NUMBER>
103628-48-4

> <UNII>
J8BDZ68989

$$$$