Mrv1909 11211903352D          

 19 20  0  0  0  0            999 V2000
   -1.4289   -0.6971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6029    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.8404    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.6029    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.1278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.9346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.5403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.5403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.3471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.3471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -3.1721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.1721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.5847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.0154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2 13  1  0  0  0  0
  2 19  2  0  0  0  0
  3 19  1  0  0  0  0
  4 19  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  8 14  2  0  0  0  0
  8 15  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 12 13  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07122

> <DATABASE_NAME>
drugbank

> <SMILES>
NC(N)=NC1=CC=C(CC(=O)C2=CC=CC=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H15N3O/c16-15(17)18-13-8-6-11(7-9-13)10-14(19)12-4-2-1-3-5-12/h1-9H,10H2,(H4,16,17,18)

> <INCHI_KEY>
MERNPSIIBFTCAI-UHFFFAOYSA-N

> <FORMULA>
C15H15N3O

> <MOLECULAR_WEIGHT>
253.2991

> <EXACT_MASS>
253.121512117

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
27.289953687185847

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N''-[4-(2-oxo-2-phenylethyl)phenyl]guanidine

> <ALOGPS_LOGP>
1.58

> <JCHEM_LOGP>
1.9709120446666666

> <ALOGPS_LOGS>
-3.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.541394535244992

> <JCHEM_PKA_STRONGEST_BASIC>
10.893029388004596

> <JCHEM_POLAR_SURFACE_AREA>
81.47

> <JCHEM_REFRACTIVITY>
77.25710000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.46e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-{[2-amino-2-({2-carboxy-1-[(1-carboxy-2-sulfanylethyl)carbamoyl]ethyl}carbamoyl)ethyl]carbamoyl}-2-[(4-{[(4-oxo-1H-pteridin-6-yl)methyl]amino}phenyl)formamido]butanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07122

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-[4-(2-oxo-2-phenylethyl)phenyl]guanidine

$$$$