Mrv1572004221604512D          

 28 27  0  0  0  0            999 V2000
   -4.1626    2.8696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1626    2.0446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2677   -0.8429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5532   -0.4304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9821   -0.4304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8387   -0.8429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7336   -0.4304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0192    0.8071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0192   -0.8429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3047    0.3946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6966   -0.8429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7336    0.3946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3047   -0.4304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1243   -0.4304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4481    0.8071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1256   -0.8429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8400   -0.4304    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1256   -1.6679    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4111   -0.4304    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1243    0.3946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1626    0.3946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4481    1.6321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5902   -0.8429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4329    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4329   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6079    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2579   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4329   -0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  2  0  0  0  0
 11  5  1  0  0  0  0
 12  7  2  0  0  0  0
 12  8  1  0  0  0  0
 13  9  2  0  0  0  0
 13 10  1  0  0  0  0
 14  6  1  0  0  0  0
 15 12  1  0  0  0  0
 17 16  2  0  0  0  0
 18 16  1  0  0  0  0
 19 11  1  0  0  0  0
 19 16  1  0  0  0  0
 20 14  2  0  0  0  0
 21 15  2  0  0  0  0
 22  2  1  0  0  0  0
 22 15  1  0  0  0  0
 23 13  1  0  0  0  0
 23 14  1  0  0  0  0
 28 24  1  0  0  0  0
 28 25  1  0  0  0  0
 28 26  2  0  0  0  0
 28 27  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM018423

> <DATABASE_NAME>
chemdb

> <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_POLARIZABILITY>
35.2798381277228

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

> <JCHEM_VEBER_RULE>
0

> <NAME>
Gabexate mesilate

> <CAS>
56974-61-9

$$$$