Mrv1718012121822362D          

 26 29  0  0  0  0            999 V2000
    0.0000    0.0835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.3289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.3289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6586   -1.1494    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3260    0.0065    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.3289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.3289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3260    0.0065    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6586   -1.1494    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.9085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.3289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.3289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8781   -0.6065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4656   -1.3210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.9085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.9085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4656   -1.3210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8781   -0.6065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.3210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.3210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.9085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.9085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  0  0  0  0
  9  1  1  0  0  0  0
 12  1  2  0  0  0  0
  6  2  1  0  0  0  0
  4  2  1  0  0  0  0
 10  2  2  0  0  0  0
  7  3  1  0  0  0  0
  5  3  2  0  0  0  0
 11  3  1  0  0  0  0
 18  4  1  0  0  0  0
 17  5  1  0  0  0  0
 14  6  2  0  0  0  0
 19  6  1  0  0  0  0
 13  7  2  0  0  0  0
 20  7  1  0  0  0  0
 16  8  1  0  0  0  0
 15  9  1  0  0  0  0
 22 10  1  0  0  0  0
 21 11  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 25 15  2  0  0  0  0
 26 16  2  0  0  0  0
 21 17  1  0  0  0  0
 22 18  1  0  0  0  0
 23 19  2  0  0  0  0
 24 20  2  0  0  0  0
 26 23  1  0  0  0  0
 25 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11521

> <DATABASE_NAME>
drugbank

> <SMILES>
O=C(NC1=CC=CC(=C1)C1=NCCN1)NC1=CC=CC(=C1)C1=NCCN1

> <INCHI_IDENTIFIER>
InChI=1S/C19H20N6O/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/h1-6,11-12H,7-10H2,(H,20,21)(H,22,23)(H2,24,25,26)

> <INCHI_KEY>
SCEVFJUWLLRELN-UHFFFAOYSA-N

> <FORMULA>
C19H20N6O

> <MOLECULAR_WEIGHT>
348.41

> <EXACT_MASS>
348.169859288

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
38.83279995809479

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,3-bis[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]urea

> <ALOGPS_LOGP>
2.22

> <JCHEM_LOGP>
1.6191131523333333

> <ALOGPS_LOGS>
-3.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
18.105742258898722

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.377345454632012

> <JCHEM_PKA_STRONGEST_BASIC>
9.535525380420447

> <JCHEM_POLAR_SURFACE_AREA>
89.91

> <JCHEM_REFRACTIVITY>
103.97260000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.69e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
imidocarb

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB11521

> <DRUG_GROUPS>
vet_approved

> <GENERIC_NAME>
Imidocarb

> <SYNONYMS>
1,3-Bis(3-(2-imidazolin-2-yl)phenyl)harnstoff; 1,3-bis(3-(2-imidazolin-2-yl)phenyl)urea; Imidocarb; Imidocarbe; Imidocarbo; Imidocarbum; N,N'-bis(3-(4,5-dihydro-1H-imidazol-2-yl)phenyl)urea

> <SALTS>
Imidocarb dipropionate

$$$$