Mrv1909 12201918062D          

 28 28  0  0  0  0            999 V2000
    2.4702    4.4591    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7558    0.7466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3876   -1.3158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1020   -0.0783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0413    3.6341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3268   -0.0783    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0413    1.9841    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1020    3.2216    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8165    4.4591    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5310    3.2216    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3876    1.1591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3268    0.7466    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3876    1.9841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1020    2.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0413    1.1591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7558    2.3966    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8165    3.6341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4702    1.9841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3876   -0.4908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7558    3.2216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4702    3.6341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1020   -1.7283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1020   -2.5533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8165   -2.9658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3876   -2.9658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8165   -3.7908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3876   -3.7908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1020   -4.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 15  2  0  0  0  0
  3 19  1  0  0  0  0
  3 22  1  0  0  0  0
  4 19  2  0  0  0  0
  5 20  2  0  0  0  0
 12  6  1  1  0  0  0
  6 19  1  0  0  0  0
  7 15  1  0  0  0  0
 16  7  1  6  0  0  0
  8 14  1  0  0  0  0
  8 17  1  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 15  1  0  0  0  0
 13 14  1  0  0  0  0
 16 18  1  0  0  0  0
 16 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  2  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03536

> <DATABASE_NAME>
drugbank

> <SMILES>
C[C@H](NC(=O)[C@H](CCCNC(N)N)NC(=O)OCC1=CC=CC=C1)C(=O)CF

> <INCHI_IDENTIFIER>
InChI=1S/C18H28FN5O4/c1-12(15(25)10-19)23-16(26)14(8-5-9-22-17(20)21)24-18(27)28-11-13-6-3-2-4-7-13/h2-4,6-7,12,14,17,22H,5,8-11,20-21H2,1H3,(H,23,26)(H,24,27)/t12-,14-/m0/s1

> <INCHI_KEY>
FAAPWXRBXXSQNJ-JSGCOSHPSA-N

> <FORMULA>
C18H28FN5O4

> <MOLECULAR_WEIGHT>
397.4444

> <EXACT_MASS>
397.212532614

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.33695350857938006

> <JCHEM_AVERAGE_POLARIZABILITY>
41.2364261606961

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
benzyl N-[(1S)-4-[(diaminomethyl)amino]-1-{[(2S)-4-fluoro-3-oxobutan-2-yl]carbamoyl}butyl]carbamate

> <ALOGPS_LOGP>
-0.39

> <JCHEM_LOGP>
0.4258363823333322

> <ALOGPS_LOGS>
-3.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.84155952062197

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.730424750018573

> <JCHEM_PKA_STRONGEST_BASIC>
6.71129635090325

> <JCHEM_POLAR_SURFACE_AREA>
148.57

> <JCHEM_REFRACTIVITY>
100.6602

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.80e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{3-[4-(3-aminopropyl)piperazin-1-yl]propyl}-3-[2-(thiophen-2-yl)acetamido]-5-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03536

> <SECONDARY_ACCESSION_NUMBERS>
EXPT03294

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Benzyl N-[(2S)-5-(diaminomethylamino)-1-[[(2S)-4-fluoro-3-oxobutan-2-yl]amino]-1-oxopentan-2-yl]carbamate

> <SYNONYMS>
Benzoyl-arginine-alanine-methyl ketone

$$$$