Mrv1909 10311918042D          

 27 29  0  0  0  0            999 V2000
   -2.1614    0.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8759    0.3851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8759   -0.4398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1614   -0.8523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4469   -0.4398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4469    0.3851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5904    0.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3049    0.3851    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5904    1.6226    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0193    0.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7338    0.3851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7325   -0.8523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4368   -1.6225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3869   -1.5794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6005   -0.7825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0913   -0.3333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3707   -0.4868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0118   -1.0060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7820   -0.7104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9111    0.1044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2699    0.6236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4997    0.3279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6813    0.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8103    1.2149    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3224   -0.1191    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0926    0.1765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7338   -0.3426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 16  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  2  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 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
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06532

> <DATABASE_NAME>
drugbank

> <SMILES>
CONC(=N)C1=CC=C(C=C1)C1=CC=C(O1)C1=CC=C(C=C1)C(=N)NOC

> <INCHI_IDENTIFIER>
InChI=1S/C20H20N4O3/c1-25-23-19(21)15-7-3-13(4-8-15)17-11-12-18(27-17)14-5-9-16(10-6-14)20(22)24-26-2/h3-12H,1-2H3,(H2,21,23)(H2,22,24)

> <INCHI_KEY>
UKOQVLAXCBRRGH-UHFFFAOYSA-N

> <FORMULA>
C20H20N4O3

> <MOLECULAR_WEIGHT>
364.405

> <EXACT_MASS>
364.15354052

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
40.57568249916419

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-methoxy-4-{5-[4-(N-methoxycarbamimidoyl)phenyl]furan-2-yl}benzene-1-carboximidamide

> <ALOGPS_LOGP>
2.65

> <JCHEM_LOGP>
2.9681059136666663

> <ALOGPS_LOGS>
-3.74

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
8.834888574621434

> <JCHEM_POLAR_SURFACE_AREA>
103.36

> <JCHEM_REFRACTIVITY>
145.4232

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.63e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pafuramidine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06532

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Pafuramidine

> <SYNONYMS>
Pafuramidine

> <SALTS>
Pafuramidine maleate

$$$$