GP6
  Mrv0541 02231217372D          

 20 21  0  0  0  0            999 V2000
   -0.0188    3.3454    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4102    3.3454    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6957    2.9329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6957    2.1079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4102    1.6954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4102    0.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6957    0.4579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0188    0.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0188    1.6954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6957   -0.3671    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0188   -0.7796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7332   -0.3671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0188   -1.6046    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7332   -2.0171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7332   -2.8421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4477   -3.2546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1622   -2.8421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1622   -2.0171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4477   -1.6046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8766   -3.2546    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  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
  7 10  1  0  0  0  0
  8  9  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 20  1  0  0  0  0
 18 19  2  0  0  0  0
M  END
> <DATABASE_ID>
DB04336

> <DATABASE_NAME>
drugbank

> <SMILES>
NC(=N)C1=CC=C(NC(=O)NC2=CC=C(Cl)C=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H13ClN4O/c15-10-3-7-12(8-4-10)19-14(20)18-11-5-1-9(2-6-11)13(16)17/h1-8H,(H3,16,17)(H2,18,19,20)

> <INCHI_KEY>
HQWKMDKTTCPCMQ-UHFFFAOYSA-N

> <FORMULA>
C14H13ClN4O

> <MOLECULAR_WEIGHT>
288.732

> <EXACT_MASS>
288.077788765

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.999889792879305

> <JCHEM_AVERAGE_POLARIZABILITY>
28.2573186006256

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(4-carbamimidoylphenyl)-1-(4-chlorophenyl)urea

> <ALOGPS_LOGP>
2.30

> <JCHEM_LOGP>
2.026512548936511

> <ALOGPS_LOGS>
-3.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
18.116436727937785

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.756566561470953

> <JCHEM_PKA_STRONGEST_BASIC>
11.135414650640573

> <JCHEM_POLAR_SURFACE_AREA>
91.0

> <JCHEM_REFRACTIVITY>
92.5301

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.31e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04336

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01635

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-(4-Amidinophenyl)-3-(4-Chlorophenyl)Urea

$$$$