Mrv1572004221605392D          

 42 42  0  0  0  0            999 V2000
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    2.0519   -3.0386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0151    0.4386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4389    2.8283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3681    2.6568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1030   -2.0335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9909    2.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6230    1.8722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7403   -2.5575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1154   -1.2086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9163   -1.6481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5695   -0.8995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8717    0.0261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5861    0.4386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7360    1.4306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0710    1.2591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5965    0.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1485    0.7161    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5472   -2.3859    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7680   -0.7039    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1572    0.4386    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3006    0.0261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0001   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1751   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4126    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7626   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2376    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0001    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1751   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9376   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -6.1175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -6.1175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -5.4030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -6.8320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -5.4030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -4.6886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -7.5465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -6.8320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4126   -0.7145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8250   -6.8320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -5.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  5  4  2  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  6  1  0  0  0  0
 12 11  1  0  0  0  0
 14 13  1  0  0  0  0
 15  7  2  0  0  0  0
 16  8  2  0  0  0  0
 16 15  1  0  0  0  0
 18 15  1  0  0  0  0
 18 17  2  0  0  0  0
 19  2  1  0  0  0  0
 19  9  1  0  0  0  0
 19 11  1  0  0  0  0
 20 10  1  0  0  0  0
 20 12  1  0  0  0  0
 20 17  1  0  0  0  0
 21 13  1  0  0  0  0
 21 16  1  0  0  0  0
 21 17  1  0  0  0  0
 22  3  1  0  0  0  0
 22 14  1  0  0  0  0
 24 23  2  0  0  0  0
 25 23  1  0  0  0  0
 26 24  1  0  0  0  0
 27 25  2  0  0  0  0
 28 25  1  0  0  0  0
 29 26  2  0  0  0  0
 30 26  1  0  0  0  0
 32 31  2  0  0  0  0
 33 31  1  0  0  0  0
 34 32  1  0  0  0  0
 35 33  2  0  0  0  0
 36 33  1  0  0  0  0
 37 34  2  0  0  0  0
 38 34  1  0  0  0  0
 39 23  1  0  0  0  0
 40 24  1  0  0  0  0
 41 31  1  0  0  0  0
 42 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002462

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]\C(=C(\[H])C(O)=O)C(O)=O.[H]\C(=C(\[H])C(O)=O)C(O)=O.CCOCCN1C(=NC2=CC=CC=C12)N1CCCN(C)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C17H26N4O.2C4H4O4/c1-3-22-14-13-21-16-8-5-4-7-15(16)18-17(21)20-10-6-9-19(2)11-12-20;2*5-3(6)1-2-4(7)8/h4-5,7-8H,3,6,9-14H2,1-2H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1+

> <INCHI_KEY>
FWLKKPKZQYVAFR-LVEZLNDCSA-N

> <FORMULA>
C25H34N4O9

> <MOLECULAR_WEIGHT>
534.566

> <EXACT_MASS>
534.232578691

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_POLARIZABILITY>
35.64580355436093

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
bis((2E)-but-2-enedioic acid); 1-(2-ethoxyethyl)-2-(4-methyl-1,4-diazepan-1-yl)-1H-1,3-benzodiazole

> <ALOGPS_LOGP>
2.91

> <JCHEM_LOGP>
2.4923856926666663

> <ALOGPS_LOGS>
-2.32

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.68026899078856

> <JCHEM_POLAR_SURFACE_AREA>
33.53

> <JCHEM_REFRACTIVITY>
90.47470000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.44e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
emedastine; bis(fumaric acid)

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT002462

> <NAME>
Emedastine difumarate

> <DRUG_DRUGBANK_ID>
DB01084

> <DRUG_NAME>
Emedastine

> <CAS_NUMBER>
87233-62-3

> <UNII>
42MB94QOSM

$$$$