Mrv1652312081619462D          

 32 33  0  0  0  0            999 V2000
   -3.9354    2.0844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1284    1.9129    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5764    2.5260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8735    1.1282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0665    0.9567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8116    0.1721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2965   -0.4953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8116   -1.1628    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0270   -0.9078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0270   -0.0828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3125    0.3297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4020   -0.0828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4020   -0.9078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3125   -1.3203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1164    0.3297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8309   -0.0828    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4184   -0.7973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2434    0.6316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5454   -0.4953    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2991   -0.1598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8511   -0.7729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4386   -1.4874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6316   -1.3158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7624    0.3208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0479   -0.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3334    0.3208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6190   -0.0917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3334    1.1458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0479   -0.9167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4768   -0.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1913    0.3208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4768   -0.9167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  9 14  2  0  0  0  0
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 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
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 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 19 23  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 25 29  1  0  0  0  0
 24 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT001204

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(CC(O)=O)C(O)=O.CN(C)CCC1=CNC2=CC=C(CS(=O)(=O)N3CCCC3)C=C12

> <INCHI_IDENTIFIER>
InChI=1S/C17H25N3O2S.C4H6O5/c1-19(2)10-7-15-12-18-17-6-5-14(11-16(15)17)13-23(21,22)20-8-3-4-9-20;5-2(4(8)9)1-3(6)7/h5-6,11-12,18H,3-4,7-10,13H2,1-2H3;2,5H,1H2,(H,6,7)(H,8,9)

> <INCHI_KEY>
QHATUKWEVNMHRY-UHFFFAOYSA-N

> <FORMULA>
C21H31N3O7S

> <MOLECULAR_WEIGHT>
469.55

> <EXACT_MASS>
469.188271524

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
37.036094275212534

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-hydroxybutanedioic acid; dimethyl(2-{5-[(pyrrolidine-1-sulfonyl)methyl]-1H-indol-3-yl}ethyl)amine

> <ALOGPS_LOGP>
2.04

> <JCHEM_LOGP>
1.5233823820000005

> <ALOGPS_LOGS>
-3.44

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.136012780155003

> <JCHEM_PKA_STRONGEST_BASIC>
9.545771606171147

> <JCHEM_POLAR_SURFACE_AREA>
56.410000000000004

> <JCHEM_REFRACTIVITY>
94.52189999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.21e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
almotriptan; malic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001204

> <NAME>
Almotriptan malate

> <DRUG_DRUGBANK_ID>
DB00918

> <DRUG_NAME>
Almotriptan

> <CAS_NUMBER>
181183-52-8

> <UNII>
PJP312605E

$$$$