Mrv1909 10311918052D          

 35 36  0  0  0  0            999 V2000
    2.7555    4.9284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9305    4.9284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5180    4.2139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6930    4.2139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9305    3.4994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1680    4.2139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9930    4.2139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7555    3.4994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2365    2.4182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4779    2.0057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4779    1.1807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2365    0.7682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9510    1.1807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9510    2.0057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1924    2.4182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9069    2.0057    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1924    3.2432    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6213    2.4182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3358    2.0057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6654    0.7682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9611   -0.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7849    0.0411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9985    0.8380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3066    1.2873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7687    1.1337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4098    0.6145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1800    0.9101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3091    1.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6679    2.2442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8977    1.9485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0793    2.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2083    2.8355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7204    1.5014    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4906    1.7971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1318    1.2779    0.0000 C   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
  3  5  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  2  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 13 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 24  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 30  2  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002024

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)\C=C/C(O)=O.CONC(=N)C1=CC=C(C=C1)C1=CC=C(O1)C1=CC=C(C=C1)C(=N)NOC

> <INCHI_IDENTIFIER>
InChI=1S/C20H20N4O3.C4H4O4/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;5-3(6)1-2-4(7)8/h3-12H,1-2H3,(H2,21,23)(H2,22,24);1-2H,(H,5,6)(H,7,8)/b;2-1-

> <INCHI_KEY>
SWMNGXODFOCPKQ-BTJKTKAUSA-N

> <FORMULA>
C24H24N4O7

> <MOLECULAR_WEIGHT>
480.477

> <EXACT_MASS>
480.164499129

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
40.57568249916419

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2Z)-but-2-enedioic acid; 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>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.63e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pafuramidine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002024

> <NAME>
Pafuramidine maleate

> <DRUG_DRUGBANK_ID>
DB06532

> <DRUG_NAME>
Pafuramidine

> <CAS_NUMBER>
837369-26-3

> <UNII>
K27F04K3A9

$$$$