Mrv1572004221606172D          

 30 26  0  0  0  0            999 V2000
   -2.5139    1.0542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2284    1.4667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7994    1.4667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9428    1.0542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2019   -1.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4874   -1.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6308   -3.8958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0849    1.0542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6308   -4.7208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2019   -2.2458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9164   -3.4833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4874   -0.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6573    1.4667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3705    1.4667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7729    1.0542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0585    1.4667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0862    1.4667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3453   -5.1333    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8007    1.0542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0862    2.2917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9164   -2.6583    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7729    0.2292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3718    1.0542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3440    1.0542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3705    2.2917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4874    1.4667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0585    2.2917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3489    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.7833    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0036   -6.7833    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  5  1  0  0  0  0
  8  3  1  0  0  0  0
  9  7  1  0  0  0  0
 10  5  1  0  0  0  0
 11  7  1  0  0  0  0
 12  6  1  0  0  0  0
 13  4  1  0  0  0  0
 14  8  1  0  0  0  0
 16 15  1  0  0  0  0
 18  9  1  0  0  0  0
 19 17  2  0  0  0  0
 20 17  1  0  0  0  0
 21 10  1  0  0  0  0
 21 11  1  0  0  0  0
 22 12  1  4  0  0  0
 22 15  2  0  0  0  0
 23 13  1  0  0  0  0
 23 17  1  0  0  0  0
 24 14  2  0  0  0  0
 24 16  1  4  0  0  0
 25 14  1  0  0  0  0
 26 15  1  0  0  0  0
 27 16  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM019982

> <DATABASE_NAME>
chemdb

> <SMILES>
Cl.Cl.Cl.NCCCNCCCCN=C(O)C(O)N=C(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>
10

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_POLARIZABILITY>
43.68260839807296

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[({4-[(3-aminopropyl)amino]butyl}-C-hydroxycarbonimidoyl)(hydroxy)methyl]-7-carbamimidamidoheptanimidic acid trihydrochloride

> <ALOGPS_LOGP>
-0.17

> <JCHEM_LOGP>
-5.0648822140727665

> <ALOGPS_LOGS>
-3.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
3

> <JCHEM_PKA>
5.858284863918829

> <JCHEM_PKA_STRONGEST_ACIDIC>
-6.05018533090005

> <JCHEM_PKA_STRONGEST_BASIC>
13.116089126610348

> <JCHEM_POLAR_SURFACE_AREA>
185.35999999999999

> <JCHEM_REFRACTIVITY>
116.78920000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.15e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
gusperimus trihydrochloride

> <JCHEM_VEBER_RULE>
0

> <NAME>
Gusperimus trihydrochloride

> <CAS>
85468-01-5

$$$$