Mrv2304 12142316492D          

 24 25  0  0  1  0            999 V2000
    0.2214    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2214   -2.2687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9359   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4930   -0.2062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6503   -1.4437    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.3649   -1.8562    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4930   -1.0312    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2075   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2075   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2214   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9219   -2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4930   -2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9359   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2214    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9219   -3.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4930   -3.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2075   -3.9187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9359    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9359    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2214    2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6503    2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2214    3.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6503    3.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9359    3.9187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 18  1  0  0  0  0
  2 10  2  0  0  0  0
  3 14  2  0  0  0  0
  7  4  1  1  0  0  0
  4 14  1  0  0  0  0
  5  6  3  0  0  0  0
  5 13  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  2  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  2  0  0  0  0
 23 24  1  0  0  0  0
M  CHG  1   5   1
M  END
> <DATABASE_ID>
DB02766

> <DATABASE_NAME>
drugbank

> <SMILES>
O=C(N[C@H](CC1=CC=CC=C1)C(=O)C[N+]#N)OCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H17N3O3/c19-20-12-17(22)16(11-14-7-3-1-4-8-14)21-18(23)24-13-15-9-5-2-6-10-15/h1-10,16H,11-13H2/p+1/t16-/m1/s1

> <INCHI_KEY>
VLIGBVLLNSWVMI-MRXNPFEDSA-O

> <FORMULA>
C18H18N3O3

> <MOLECULAR_WEIGHT>
324.3538

> <EXACT_MASS>
324.134816457

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9999999812173462

> <JCHEM_AVERAGE_POLARIZABILITY>
33.26018781681569

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R)-3-{[(benzyloxy)carbonyl]amino}-2-oxo-4-phenylbutane-1-diazonium

> <JCHEM_LOGP>
3.5935355019999995

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.472078375417734

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.726243927763433

> <JCHEM_PKA_STRONGEST_BASIC>
-9.02476409220334

> <JCHEM_POLAR_SURFACE_AREA>
83.55000000000001

> <JCHEM_REFRACTIVITY>
109.71480000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(3R)-3-{[(benzyloxy)carbonyl]amino}-2-oxo-4-phenylbutane-1-diazonium

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02766

> <SECONDARY_ACCESSION_NUMBERS>
EXPT03288

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(3R)-3-{[(Benzyloxy)carbonyl]amino}-2-oxo-4-phenylbutane-1-diazonium

$$$$