Mrv1652302241718312D          

 51 50  0  0  1  0            999 V2000
   -4.2868    0.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    0.8745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -0.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -0.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -1.6005    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -0.3630    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.8745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.8745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.8745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.8745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.8745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.3630    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.6005    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3160    0.2856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0304   -0.1269    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7449    0.2856    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.4594   -0.1269    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.1738    0.2856    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.8883   -0.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6028    0.2856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8883   -0.9519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1738    1.1106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4594   -0.9519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7449    1.1106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0304   -0.9519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6015   -0.1269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9236   -4.0755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2091   -4.4880    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4946   -4.0755    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2198   -4.4880    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9343   -4.0755    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6488   -4.4880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3633   -4.0755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6488   -5.3130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9343   -3.2505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2198   -5.3130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4946   -3.2505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2091   -5.3130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6380   -4.4880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  3 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  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  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  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 30 34  1  1  0  0  0
 29 35  1  1  0  0  0
 28 36  1  1  0  0  0
 27 37  1  6  0  0  0
 26 38  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
 43 47  1  1  0  0  0
 42 48  1  1  0  0  0
 41 49  1  1  0  0  0
 40 50  1  6  0  0  0
 39 51  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002233

> <DATABASE_NAME>
drugbank

> <SMILES>
OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)=O.OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)=O.NC(=N)C1=CC=C(OCCCCCOC2=CC=C(C=C2)C(N)=N)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H24N4O2.2C6H12O7/c20-18(21)14-4-8-16(9-5-14)24-12-2-1-3-13-25-17-10-6-15(7-11-17)19(22)23;2*7-1-2(8)3(9)4(10)5(11)6(12)13/h4-11H,1-3,12-13H2,(H3,20,21)(H3,22,23);2*2-5,7-11H,1H2,(H,12,13)/t;2*2-,3-,4+,5-/m.11/s1

> <INCHI_KEY>
JAVCHNFPSHBZAF-UUPCJSQJSA-N

> <FORMULA>
C31H48N4O16

> <MOLECULAR_WEIGHT>
732.737

> <EXACT_MASS>
732.306531482

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
99

> <JCHEM_AVERAGE_POLARIZABILITY>
38.94893937347594

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
bis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid); 4-{[5-(4-carbamimidoylphenoxy)pentyl]oxy}benzene-1-carboximidamide

> <ALOGPS_LOGP>
1.32

> <JCHEM_LOGP>
2.322452181

> <ALOGPS_LOGS>
-4.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
12.127523837671148

> <JCHEM_POLAR_SURFACE_AREA>
118.2

> <JCHEM_REFRACTIVITY>
120.5294

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.36e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pentamidine digluconate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002233

> <NAME>
Pentamidine gluconate

> <DRUG_DRUGBANK_ID>
DB00738

> <DRUG_NAME>
Pentamidine

> <CAS_NUMBER>
123245-08-9

> <UNII>
B0WU872RIR

$$$$