Mrv1909 11181917562D          

 42 41  0  0  0  0            999 V2000
    8.4052    0.6037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9927   -0.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4052   -0.8252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1677   -0.1107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4404   -2.4017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0279   -3.1161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4404   -3.8306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2029   -3.1161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2081    0.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4936    0.5127    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2208    0.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2208   -0.7247    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9353    0.5127    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6497    0.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6497   -0.7247    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3642    0.5127    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0787    0.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7809    0.5333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1026   -0.7243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8288   -1.1159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5070    0.1418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5310   -0.6828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2454   -1.0953    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2081   -0.7247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9226   -1.1372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9226   -1.9621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2081   -2.3747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2081   -3.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4936   -3.6122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2207   -3.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2207   -2.3747    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9352   -3.6122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6497   -3.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6497   -2.3747    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3642   -3.6122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0786   -3.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7931   -1.9621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0786   -2.3747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7931   -3.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5076   -3.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5076   -2.3747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2220   -1.9621    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  6  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 13  1  0  0  0  0
 11 12  2  0  0  0  0
 13 14  1  0  0  0  0
 14 16  1  0  0  0  0
 14 15  2  0  0  0  0
 16 17  1  0  0  0  0
 18 17  2  0  0  0  0
 17 19  1  0  0  0  0
 18 21  1  0  0  0  0
 19 20  2  0  0  0  0
 20 22  1  0  0  0  0
 22 21  2  0  0  0  0
 22 23  1  0  0  0  0
  9 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
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 38 36  2  0  0  0  0
 36 39  1  0  0  0  0
 37 38  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 37 41  2  0  0  0  0
 41 42  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT001123

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(O)=O.CC(O)=O.ClC1=CC=C(NC(=N)NC(=N)NCCCCCCNC(=N)NC(=N)NC2=CC=C(Cl)C=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H30Cl2N10.2C2H4O2/c23-15-5-9-17(10-6-15)31-21(27)33-19(25)29-13-3-1-2-4-14-30-20(26)34-22(28)32-18-11-7-16(24)8-12-18;2*1-2(3)4/h5-12H,1-4,13-14H2,(H5,25,27,29,31,33)(H5,26,28,30,32,34);2*1H3,(H,3,4)

> <INCHI_KEY>
WDRFFJWBUDTUCA-UHFFFAOYSA-N

> <FORMULA>
C26H38Cl2N10O4

> <MOLECULAR_WEIGHT>
625.56

> <EXACT_MASS>
624.2454551

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
54.59983398134655

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(4-chlorophenyl)-1-{N'-[6-(N-{[N'-(4-chlorophenyl)carbamimidamido]methanimidoyl}amino)hexyl]carbamimidamido}methanimidamide; bis(acetic acid)

> <ALOGPS_LOGP>
2.71

> <JCHEM_LOGP>
4.510369177333333

> <ALOGPS_LOGS>
-4.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
4

> <JCHEM_PKA_STRONGEST_BASIC>
10.516535504977844

> <JCHEM_POLAR_SURFACE_AREA>
167.58

> <JCHEM_REFRACTIVITY>
181.71459999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.61e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
demeclocycline hydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001123

> <NAME>
Chlorhexidine acetate

> <DRUG_DRUGBANK_ID>
DB00878

> <DRUG_NAME>
Chlorhexidine

> <CAS_NUMBER>
56-95-1

> <UNII>
5908ZUF22Y

$$$$