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
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 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>
T3D3526

> <DATABASE_NAME>
t3db

> <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_AVERAGE_POLARIZABILITY>
38.85340776240597

> <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_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
12.127523837671355

> <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>
pentamidine

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3526

> <NAME>
Pentamidine

> <CAS>
100-33-4

> <SYNONYMS>
1,3-Bis(4-amidinophenoxy)pentane; 1,5-Bis(4-amidinophenoxy)pentane; 4, 4'-Diamidinodiphenoxypentane; 4,4'-(1,5-Pentanediylbis(oxy))bis-benzenecarboximidamide; 4,4'-(Pentamethylenedioxy)dibenzamidine; 4,4'-Diamidinodiphenoxypentane; NebuPent; P,P'-(pentamethylenedioxy)dibenzamidine; Pentacarinat; Pentacrinat; Pentam; Pentam 300; Pentamide; Pentamidin; Pentamidina; Pentamidindiisetionat; Pentamidine Isethionate; Pentamidinum; Pneumopent; PNT

> <TYPES>
Organic Compound; Amine; Ether; Amide; Drug; Antifungal Agent; Metabolite; Trypanocidal Agent; Antiprotozoal Agent; Synthetic Compound

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