738
  Mrv0541 02231214582D          

 25 26  0  0  0  0            999 V2000
    5.6655   -2.6029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089    1.1096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -5.0780    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234    4.8222    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -3.8405    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    4.8222    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -0.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944   -0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -1.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    0.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -3.0154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089    1.9347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -2.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234    2.3472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -3.8405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    2.3472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -3.8405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089    3.5847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -3.0154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234    3.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -4.2530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    3.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -4.2530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089    4.4097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 12  1  0  0  0  0
  2 11  1  0  0  0  0
  2 13  1  0  0  0  0
  3 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5 24  2  0  0  0  0
  6 25  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 12 14  2  0  0  0  0
 12 16  1  0  0  0  0
 13 15  2  0  0  0  0
 13 17  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 22  2  0  0  0  0
 17 23  2  0  0  0  0
 18 20  2  0  0  0  0
 18 22  1  0  0  0  0
 18 24  1  0  0  0  0
 19 21  2  0  0  0  0
 19 23  1  0  0  0  0
 19 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00738

> <DATABASE_NAME>
drugbank

> <SMILES>
NC(=N)C1=CC=C(OCCCCCOC2=CC=C(C=C2)C(N)=N)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H24N4O2/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/h4-11H,1-3,12-13H2,(H3,20,21)(H3,22,23)

> <INCHI_KEY>
XDRYMKDFEDOLFX-UHFFFAOYSA-N

> <FORMULA>
C19H24N4O2

> <MOLECULAR_WEIGHT>
340.4195

> <EXACT_MASS>
340.189926032

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.9999627235409378

> <JCHEM_AVERAGE_POLARIZABILITY>
38.85340776239971

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
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_NEUTRAL_CHARGE>
2

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
12.127523837671148

> <JCHEM_POLAR_SURFACE_AREA>
118.19999999999999

> <JCHEM_REFRACTIVITY>
120.52940000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.36e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00738

> <SECONDARY_ACCESSION_NUMBERS>
APRD00303; EXPT02625

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Pentamidine

> <SYNONYMS>
1,5-bis(4-amidinophenoxy)pentane; 4,4'-(1,5-pentanediylbis(oxy))bis-benzenecarboximidamide; 4,4'-(pentamethylenedioxy)dibenzamidine; 4,4'-Diamidinodiphenoxypentane; p,p'-(pentamethylenedioxy)dibenzamidine; Pentamidin; Pentamidina; Pentamidine; Pentamidinum

> <PRODUCTS>
NebuPent; Pentacarinat 300 Inj Pws 300mg/vial; Pentam 300; Pentamidine Isethionate; Pentamidine Isethionate Inj 300mg/vial BP; Pentamidine Isetionate for Injection BP

> <INTERNATIONAL_BRANDS>
Pentacarinat; Pentacrinat; Pentam; Pneumopent

> <SALTS>
Pentamidine gluconate; Pentamidine isethionate; Pentamidine mesylate

$$$$