BFB
  Mrv0541 02241213262D          

 21 21  0  0  0  0            999 V2000
    0.0892    2.3678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6253    1.9553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3398    2.3678    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6253    1.1303    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3398    0.7178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0542    1.1303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7687    0.7178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4832    1.1303    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1976    0.7178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9121    1.1303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1976   -0.1072    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0892    0.7178    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8037    1.1303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8037    1.9553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5181    0.7178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5181   -0.1072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2326    1.1303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9471    0.7178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9471   -0.1072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2326   -0.5197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1310    1.4223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  4  1  0  0  0  0
  2  3  1  0  0  0  0
  4  5  1  0  0  0  0
  4 12  1  6  0  0  0
  4 21  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 11  2  0  0  0  0
  9 10  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 17  2  0  0  0  0
 15 16  1  0  0  0  0
 16 20  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07449

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@](CCCNC(C)=N)(NC(=O)C1=CC=CC=C1)C(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H20N4O2/c1-10(15)17-9-5-8-12(13(16)19)18-14(20)11-6-3-2-4-7-11/h2-4,6-7,12H,5,8-9H2,1H3,(H2,15,17)(H2,16,19)(H,18,20)/t12-/m0/s1

> <INCHI_KEY>
InChIKey=LWFFSSMDFWZNNW-LBPRGKRZSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
29.809251409779495

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
276.158625904

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H20N4O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-5-ethanimidamido-2-(phenylformamido)pentanamide

> <ALOGPS_LOGP>
0.07

> <JCHEM_LOGP>
-0.34649412399999996

> <ALOGPS_LOGS>
-2.91

> <JCHEM_MASS>
276.3342

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
16.104796526483124

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.990227596861072

> <JCHEM_PKA_STRONGEST_BASIC>
12.817429755783694

> <JCHEM_POLAR_SURFACE_AREA>
108.07

> <JCHEM_REFRACTIVITY>
87.06080000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.40e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-5-ethanimidamido-2-(phenylformamido)pentanamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07449

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-[(1S)-1-(AMINOCARBONYL)-4-(ETHANIMIDOYLAMINO)BUTYL]BENZAMIDE

$$$$