Mrv2304 09132319192D          

 30 26  0  0  0  0            999 V2000
   -9.0377    1.8562    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -7.0341    1.8562    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -9.0377   -0.8937    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -6.6805   -0.6187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9661   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2516   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5372   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8227   -0.6187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1082   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3937   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6792   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9648   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2503   -1.0312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4641   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4641    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1785   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1785   -1.8562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8930   -0.6187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6075   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6075   -1.8562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3219   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0364   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7509   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4653   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1798   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8943   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6088   -0.6187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3233   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0377   -0.6187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3233   -1.8562    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  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
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 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
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT003428

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.Cl.Cl.NCCCNCCCCNC(=O)C(O)NC(=O)CCCCCCNC(N)=N

> <INCHI_IDENTIFIER>
InChI=1S/C17H37N7O3.3ClH/c18-9-7-11-21-10-5-6-12-22-15(26)16(27)24-14(25)8-3-1-2-4-13-23-17(19)20;;;/h16,21,27H,1-13,18H2,(H,22,26)(H,24,25)(H4,19,20,23);3*1H

> <INCHI_KEY>
AXSPHUWXYSZPBG-UHFFFAOYSA-N

> <FORMULA>
C17H40Cl3N7O3

> <MOLECULAR_WEIGHT>
496.9

> <EXACT_MASS>
495.2258213

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
4.989917392709774

> <JCHEM_AVERAGE_POLARIZABILITY>
45.233722999923245

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[({4-[(3-aminopropyl)amino]butyl}carbamoyl)(hydroxy)methyl]-7-carbamimidamidoheptanamide trihydrochloride

> <JCHEM_LOGP>
-3.1215479423170285

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
3

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
3

> <JCHEM_PKA>
11.500986129185566

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.371422447474142

> <JCHEM_PKA_STRONGEST_BASIC>
12.277850979847928

> <JCHEM_POLAR_SURFACE_AREA>
178.38000000000002

> <JCHEM_REFRACTIVITY>
115.7458

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
gusperimus trihydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT003428

> <NAME>
Gusperimus hydrochloride

> <DRUG_DRUGBANK_ID>
DB12692

> <DRUG_NAME>
Gusperimus

> <CAS_NUMBER>
85468-01-5

> <UNII>
QZS4144IO0

$$$$