Mrv1909 01012015342D          

 37 36  0  0  0  0            999 V2000
   -0.0109    1.9863    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7254    1.5737    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7035    1.5738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7035    0.7488    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4180    1.9863    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4399    1.9863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1541    1.5738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8688    1.9863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5833    1.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5833    0.7487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2977    0.3361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0123    0.7487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0123    1.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2977    1.9863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2977    2.8113    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.8688    0.3361    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.1872   -0.8115    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1872   -1.6365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1872    0.0134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3814   -0.7702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0122   -0.8115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0109   -1.1612    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7254   -1.5738    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7035   -1.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7035   -2.3988    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4180   -1.1612    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4399   -1.1612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1541   -1.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8688   -1.1612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5833   -1.5738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5833   -2.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2977   -2.8113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0123   -2.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0123   -1.5738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2977   -1.1612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2977   -0.3361    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.8688   -2.8113    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  4  2  0  0  0  0
 17 18  2  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
  3  5  1  0  0  0  0
  1  3  1  0  0  0  0
  6  7  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  9 14  2  0  0  0  0
  8  9  1  0  0  0  0
 14 15  1  0  0  0  0
 10 16  1  0  0  0  0
  7  8  1  0  0  0  0
  2  6  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 22 24  1  0  0  0  0
 27 28  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 30 35  2  0  0  0  0
 29 30  1  0  0  0  0
 35 36  1  0  0  0  0
 31 37  1  0  0  0  0
 28 29  1  0  0  0  0
 23 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002915

> <DATABASE_NAME>
drugbank

> <SMILES>
OS(O)(=O)=O.NC(=N)NNCCOC1=C(Cl)C=CC=C1Cl.NC(=N)NNCCOC1=C(Cl)C=CC=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/2C9H12Cl2N4O.H2O4S/c2*10-6-2-1-3-7(11)8(6)16-5-4-14-15-9(12)13;1-5(2,3)4/h2*1-3,14H,4-5H2,(H4,12,13,15);(H2,1,2,3,4)

> <INCHI_KEY>
OLLMPVQGLMNQQK-UHFFFAOYSA-N

> <FORMULA>
C18H26Cl4N8O6S

> <MOLECULAR_WEIGHT>
624.32

> <EXACT_MASS>
622.0450126

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0277400914331425

> <JCHEM_AVERAGE_POLARIZABILITY>
24.99984067280983

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
bis(N-{[2-(2,6-dichlorophenoxy)ethyl]amino}guanidine); sulfuric acid

> <ALOGPS_LOGP>
0.99

> <JCHEM_LOGP>
1.6073336506666671

> <ALOGPS_LOGS>
-2.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
11.218811685872605

> <JCHEM_POLAR_SURFACE_AREA>
83.16

> <JCHEM_REFRACTIVITY>
95.325

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.92e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
mizolastine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002915

> <NAME>
Guanoclor sulfate

> <DRUG_DRUGBANK_ID>
DB13779

> <DRUG_NAME>
Guanoclor

> <CAS_NUMBER>
551-48-4

> <UNII>
Q1U97XK18R

$$$$