Mrv1572004221605262D          

 36 37  0  0  0  0            999 V2000
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    1.4495   -0.1388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8374   -0.9638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1639    0.2737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1229    0.2737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7350    0.2737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5354   -3.4708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7104   -3.4708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1841    1.7888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7716    2.5032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4084   -0.9638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4495    1.5112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1229   -1.3763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4084   -0.1388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7350    1.0987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1229   -2.2013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6940    1.0987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7903   -2.6862    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4555   -2.6862    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6321    1.1757    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9646    2.3317    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6940    0.2737    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0205    1.5112    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4084    1.5112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8948    1.1432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3073    0.4287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8948   -0.2858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3073   -1.0003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0698   -0.2858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4125   -5.8353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.5498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -7.2642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -6.5498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  8  7  1  0  0  0  0
 10  9  1  0  0  0  0
 13  3  1  0  0  0  0
 13 11  2  0  0  0  0
 14  4  1  0  0  0  0
 14 12  2  0  0  0  0
 15  5  2  0  0  0  0
 15 11  1  0  0  0  0
 16  6  2  0  0  0  0
 16 12  1  0  0  0  0
 17 13  1  0  0  0  0
 18 14  1  0  0  0  0
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 20 17  2  0  0  0  0
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 21 17  1  0  0  0  0
 22  9  1  0  0  0  0
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 23 10  1  0  0  0  0
 23 18  1  0  0  0  0
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 24 19  2  0  0  0  0
 25 16  1  0  0  0  0
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 26 19  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  2  0  0  0  0
 31 29  1  0  0  0  0
 33 32  1  0  0  0  0
 34 33  1  0  0  0  0
 35 34  2  0  0  0  0
 36 34  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT001684

> <DATABASE_NAME>
drugbank

> <SMILES>
CCC(O)=O.CCC(O)=O.OC(NC1=CC=CC(=C1)C1=NCCN1)=NC1=CC=CC(=C1)C1=NCCN1

> <INCHI_IDENTIFIER>
InChI=1S/C19H20N6O.2C3H6O2/c26-19(24-15-5-1-3-13(11-15)17-20-7-8-21-17)25-16-6-2-4-14(12-16)18-22-9-10-23-18;2*1-2-3(4)5/h1-6,11-12H,7-10H2,(H,20,21)(H,22,23)(H2,24,25,26);2*2H2,1H3,(H,4,5)

> <INCHI_KEY>
AFGQXWSHYUHHNV-UHFFFAOYSA-N

> <FORMULA>
C25H32N6O5

> <MOLECULAR_WEIGHT>
496.568

> <EXACT_MASS>
496.243418154

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_POLARIZABILITY>
38.094822542452114

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N,N'-bis[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]carbamimidic acid; bis(propanoic acid)

> <ALOGPS_LOGP>
2.16

> <JCHEM_LOGP>
1.2316284504143515

> <ALOGPS_LOGS>
-3.40

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_ACIDIC>
-5.294430912287544

> <JCHEM_PKA_STRONGEST_BASIC>
15.000003504867474

> <JCHEM_POLAR_SURFACE_AREA>
93.4

> <JCHEM_REFRACTIVITY>
104.7277

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.38e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
imidocarb; bis(propanoic acid)

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001684

> <NAME>
Imidocarb dipropionate

> <DRUG_DRUGBANK_ID>
DB11521

> <DRUG_NAME>
Imidocarb

> <CAS_NUMBER>
55750-06-6

> <UNII>
ZSM1M03SHC

$$$$