Mrv1909 12201923422D          

 20 20  0  0  0  0            999 V2000
    2.3649    0.1278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4930   -0.6971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9359   -0.6971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4930    2.6029    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6503    1.3653    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2075    3.8404    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2214    0.5403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9359    0.1278    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2214    1.3653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4930    1.7778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6503    0.5403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2214   -1.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2214   -1.9346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4930   -2.3471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9359   -2.3471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2075    3.0153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4930   -3.1721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9359   -3.1721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2214   -3.5846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9219    2.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 12  2  0  0  0  0
  8  3  1  1  0  0  0
  3 12  1  0  0  0  0
  4 10  1  0  0  0  0
  4 16  2  0  0  0  0
  5 11  1  0  0  0  0
  6 16  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 11  1  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
 14 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 20  1  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07449

> <DATABASE_NAME>
drugbank

> <SMILES>
C\C(N)=N/CCC[C@H](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>
LWFFSSMDFWZNNW-LBPRGKRZSA-N

> <FORMULA>
C14H20N4O2

> <MOLECULAR_WEIGHT>
276.3342

> <EXACT_MASS>
276.158625904

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9999873106852637

> <JCHEM_AVERAGE_POLARIZABILITY>
30.22429334809184

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-5-[(E)-(1-aminoethylidene)amino]-2-(phenylformamido)pentanamide

> <ALOGPS_LOGP>
0.23

> <JCHEM_LOGP>
-0.4004274573333333

> <ALOGPS_LOGS>
-3.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
16.10458422147683

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.987851337015472

> <JCHEM_PKA_STRONGEST_BASIC>
11.896714128914175

> <JCHEM_POLAR_SURFACE_AREA>
110.57

> <JCHEM_REFRACTIVITY>
76.76800000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.64e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5S)-2-{[(1S)-1-(2-fluorophenyl)ethyl]amino}-5-methyl-5-(trifluoromethyl)-1,3-thiazol-4-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07449

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-[(1S)-1-(aminocarbonyl)-4-(ethanimidoylamino)butyl]benzamide

$$$$