Mrv1909 12151905572D          

 36 36  0  0  0  0            999 V2000
    3.5784   -2.5347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5784   -1.7120    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7557   -1.7120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4011   -1.7120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5784   -0.8893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0043   -2.5056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0043   -1.6829    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1816   -1.6829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8271   -1.6829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0043   -0.8602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6086    0.6595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1051    1.0688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1051    1.8956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6086    2.3133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3224    1.0688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3199    1.8938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0320    2.3068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7473    1.8958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7458    1.0677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0332    0.6584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4633    2.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4631    3.1364    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1796    1.8960    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8159    0.6553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5299    1.0688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2442    0.6553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5299    1.8956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2404   -0.1709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9539   -0.5844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6701   -0.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6684    0.6570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9545    1.0666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3864   -0.5859    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0969   -0.1674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8166   -0.5747    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0898    0.6595    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
 15 16  2  0  0  0  0
 21 23  1  0  0  0  0
 15 11  1  0  0  0  0
 12 24  1  0  0  0  0
 16 17  1  0  0  0  0
 24 25  1  0  0  0  0
 11 12  2  0  0  0  0
 25 26  1  0  0  0  0
 17 18  2  0  0  0  0
 25 27  2  0  0  0  0
 12 13  1  0  0  0  0
 26 28  2  0  0  0  0
 18 19  1  0  0  0  0
 28 29  1  0  0  0  0
 13 14  2  0  0  0  0
 29 30  2  0  0  0  0
 19 20  2  0  0  0  0
 30 31  1  0  0  0  0
 20 15  1  0  0  0  0
 31 32  2  0  0  0  0
 32 26  1  0  0  0  0
 30 33  1  0  0  0  0
 18 21  1  0  0  0  0
 33 34  1  0  0  0  0
 16 14  1  0  0  0  0
 34 35  1  0  0  0  0
 21 22  2  0  0  0  0
 34 36  2  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002384

> <DATABASE_NAME>
drugbank

> <SMILES>
CS(O)(=O)=O.CS(O)(=O)=O.NC(=N)NC1=CC=C(C=C1)C(=O)OC1=CC2=C(C=C1)C=C(C=C2)C(N)=N

> <INCHI_IDENTIFIER>
InChI=1S/C19H17N5O2.2CH4O3S/c20-17(21)14-2-1-13-10-16(8-5-12(13)9-14)26-18(25)11-3-6-15(7-4-11)24-19(22)23;2*1-5(2,3)4/h1-10H,(H3,20,21)(H4,22,23,24);2*1H3,(H,2,3,4)

> <INCHI_KEY>
SRXKIZXIRHMPFW-UHFFFAOYSA-N

> <FORMULA>
C21H25N5O8S2

> <MOLECULAR_WEIGHT>
539.58

> <EXACT_MASS>
539.114455133

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.790727265642372

> <JCHEM_AVERAGE_POLARIZABILITY>
36.45701698970593

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-carbamimidoylnaphthalen-2-yl 4-carbamimidamidobenzoate; bis(methanesulfonic acid)

> <ALOGPS_LOGP>
1.91

> <JCHEM_LOGP>
2.5186194733333327

> <ALOGPS_LOGS>
-4.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
2

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
11.316520012797733

> <JCHEM_POLAR_SURFACE_AREA>
138.07000000000002

> <JCHEM_REFRACTIVITY>
122.11739999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.41e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
aclerastide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002384

> <NAME>
Nafamostat mesylate

> <DRUG_DRUGBANK_ID>
DB12598

> <DRUG_NAME>
Nafamostat

> <CAS_NUMBER>
82956-11-4

> <UNII>
1D2T74921W

$$$$