Mrv1909 12151905562D          

 26 28  0  0  0  0            999 V2000
    1.4269   -0.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7133   -0.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7133    0.6203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4269    1.0379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1405   -0.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1380    0.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8499    1.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5651    0.6205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5636   -0.2075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8511   -0.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2810    1.0340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2808    1.8608    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9971    0.6207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0026   -0.6198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7114   -0.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4255   -0.6198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7114    0.6203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4217   -1.4459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1350   -1.8593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8510   -1.4475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8493   -0.6181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1356   -0.2086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5671   -1.8608    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2775   -1.4424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9971   -1.8496    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2704   -0.6156    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  2  0  0  0  0
 11 13  1  0  0  0  0
  5  1  1  0  0  0  0
  2 14  1  0  0  0  0
  6  7  1  0  0  0  0
 14 15  1  0  0  0  0
  1  2  2  0  0  0  0
 15 16  1  0  0  0  0
  7  8  2  0  0  0  0
 15 17  2  0  0  0  0
  2  3  1  0  0  0  0
 16 18  2  0  0  0  0
  8  9  1  0  0  0  0
 18 19  1  0  0  0  0
  3  4  2  0  0  0  0
 19 20  2  0  0  0  0
  9 10  2  0  0  0  0
 20 21  1  0  0  0  0
 10  5  1  0  0  0  0
 21 22  2  0  0  0  0
 22 16  1  0  0  0  0
 20 23  1  0  0  0  0
  8 11  1  0  0  0  0
 23 24  1  0  0  0  0
  6  4  1  0  0  0  0
 24 25  1  0  0  0  0
 11 12  2  0  0  0  0
 24 26  2  0  0  0  0
M  END
> <DATABASE_ID>
DB12598

> <DATABASE_NAME>
drugbank

> <SMILES>
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/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/h1-10H,(H3,20,21)(H4,22,23,24)

> <INCHI_KEY>
MQQNFDZXWVTQEH-UHFFFAOYSA-N

> <FORMULA>
C19H17N5O2

> <MOLECULAR_WEIGHT>
347.378

> <EXACT_MASS>
347.138224807

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.790727265642372

> <JCHEM_AVERAGE_POLARIZABILITY>
36.47550147618504

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-carbamimidoylnaphthalen-2-yl 4-carbamimidamidobenzoate

> <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>
1

> <ALOGPS_SOLUBILITY>
3.41e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
aclerastide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12598

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Nafamostat

> <SYNONYMS>
Nafamostat; Nafamostatum; p-Guanidinobenzoic acid ester with 6-hydroxy-2-naphthamidine

> <INTERNATIONAL_BRANDS>
Berabu; Buipel; Buseron; Coahibitor; Famoset; Futhan; Nafaston; Nafatat; Namostatt; Naotamin; Opsun; Pathron; Ronastat

> <SALTS>
Nafamostat mesylate

$$$$