4ND
  Mrv0541 02241213132D          

 20 21  0  0  0  0            999 V2000
    2.7174    3.0714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7174    3.8964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0029    2.6589    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2884    3.0714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5740    2.6589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1405    3.0714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1405    3.8964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5740    4.3089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2884    3.8964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0029    1.8339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7174    1.4214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7174    0.5964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0029    0.1839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2884    0.5964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2884    1.4214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4319    2.6589    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1463    3.0714    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5753    3.0714    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8608    1.8339    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8608    2.6589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1 16  1  0  0  0  0
  3  4  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
 10 11  2  0  0  0  0
 10 15  1  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
 14 15  2  0  0  0  0
 16 17  1  0  0  0  0
 17 20  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  2  0  0  0  0
M  END
> <DATABASE_ID>
DB07120

> <DATABASE_NAME>
drugbank

> <SMILES>
NC(=N)NNC(=O)N(C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H15N5O/c15-13(16)17-18-14(20)19(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,(H,18,20)(H4,15,16,17)

> <INCHI_KEY>
InChIKey=QLXOHIUDKNRVBZ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
27.905494877203566

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
269.127660127

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H15N5O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-carbamimidamido-1,1-diphenylurea

> <ALOGPS_LOGP>
0.95

> <JCHEM_LOGP>
1.668268444666667

> <ALOGPS_LOGS>
-2.97

> <JCHEM_MASS>
269.3018

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.35907431383924

> <JCHEM_PKA_STRONGEST_BASIC>
9.007783022651303

> <JCHEM_POLAR_SURFACE_AREA>
94.24000000000001

> <JCHEM_REFRACTIVITY>
97.24280000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.92e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-carbamimidamido-1,1-diphenylurea

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07120

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N4-(N,N-DIPHENYLCARBAMOYL)-AMINOGUANIDINE

$$$$