Mrv1909 01302015122D          

 28 27  0  0  0  0            999 V2000
    6.9355    0.7602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9355   -0.8945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1080   -0.0671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7629   -0.0671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9355   -0.0671    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8471    1.1843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8471    2.0117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5609    0.7705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1334    0.7739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5609    2.4255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2781    1.1843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5802    1.1877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1301   -0.0500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2746    2.0151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2905    0.7739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9884    2.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0042    1.1877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6985    2.0187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4123    2.4324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7020    1.1946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1227    2.0221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8364    2.4358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5501    2.0289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2604    2.4392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9741    2.0324    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6879    2.4461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3981    2.0358    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6844    3.2702    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  5  2  1  0  0  0  0
  5  3  2  0  0  0  0
  5  4  2  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  1  0  0  0  0
  9 13  2  0  0  0  0
 10 14  2  0  0  0  0
 12 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
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 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
 11 14  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002364

> <DATABASE_NAME>
drugbank

> <SMILES>
CS(O)(=O)=O.CCOC(=O)C1=CC=C(OC(=O)CCCCCNC(N)=N)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H23N3O4.CH4O3S/c1-2-22-15(21)12-7-9-13(10-8-12)23-14(20)6-4-3-5-11-19-16(17)18;1-5(2,3)4/h7-10H,2-6,11H2,1H3,(H4,17,18,19);1H3,(H,2,3,4)

> <INCHI_KEY>
DNTNDFLIKUKKOC-UHFFFAOYSA-N

> <FORMULA>
C17H27N3O7S

> <MOLECULAR_WEIGHT>
417.48

> <EXACT_MASS>
417.156971395

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9999925900313733

> <JCHEM_AVERAGE_POLARIZABILITY>
35.67066491488018

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl 4-[(6-carbamimidamidohexanoyl)oxy]benzoate; methanesulfonic acid

> <ALOGPS_LOGP>
1.83

> <JCHEM_LOGP>
2.0977023869999996

> <ALOGPS_LOGS>
-3.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
12.130090980654158

> <JCHEM_POLAR_SURFACE_AREA>
114.5

> <JCHEM_REFRACTIVITY>
96.69500000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.09e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
gabexate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002364

> <NAME>
Gabexate mesylate

> <DRUG_DRUGBANK_ID>
DB12831

> <DRUG_NAME>
Gabexate

> <CAS_NUMBER>
56974-61-9

> <UNII>
E3Q07L0649

$$$$