Mrv1909 01032021462D          

 21 21  0  0  0  0            999 V2000
   -0.3572   -0.8864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    1.1760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -2.5365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -2.5365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3092    1.8906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    1.1760    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5007    0.3510    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718   -0.0614    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.3510    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7861   -0.0614    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3572   -0.0614    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7861   -0.8864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -1.2990    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3572    0.3510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -2.1240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4842    1.8905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    0.3510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718   -0.8864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    2.6050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5007   -0.0614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 13  1  0  0  0  0
  2 14  2  0  0  0  0
  3 15  1  0  0  0  0
  4 15  2  0  0  0  0
  5 16  2  0  0  0  0
  9  6  1  1  0  0  0
  6 16  1  0  0  0  0
 10  7  1  6  0  0  0
  8 14  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 14  1  6  0  0  0
 12 13  1  0  0  0  0
 13 15  1  1  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02529

> <DATABASE_NAME>
drugbank

> <SMILES>
CCN(CC)C(=O)[C@@H]1O[C@H](C[C@H](N)[C@H]1NC(C)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H23N3O5/c1-4-16(5-2)12(18)11-10(15-7(3)17)8(14)6-9(21-11)13(19)20/h8-11H,4-6,14H2,1-3H3,(H,15,17)(H,19,20)/t8-,9+,10+,11+/m0/s1

> <INCHI_KEY>
BULFTXGJKXVMER-LNFKQOIKSA-N

> <FORMULA>
C13H23N3O5

> <MOLECULAR_WEIGHT>
301.3388

> <EXACT_MASS>
301.163770861

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.007330589891893835

> <JCHEM_AVERAGE_POLARIZABILITY>
30.329742720298317

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,4S,5R,6R)-4-amino-6-(diethylcarbamoyl)-5-acetamidooxane-2-carboxylic acid

> <JCHEM_LOGP>
-4.172869656067281

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.591432799746855

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6343666252548075

> <JCHEM_PKA_STRONGEST_BASIC>
9.103541792685927

> <JCHEM_POLAR_SURFACE_AREA>
121.96

> <JCHEM_REFRACTIVITY>
73.36530000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-({4-[(2E)-N-({2-amino-4-oxo-1H-pyrido[3,2-d]pyrimidin-6-yl}methyl)-3-{5-carbamoyl-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl]imidazol-4-yl}prop-2-enamido]phenyl}formamido)pentanedioic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02529

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01524

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2R,4S,5R,6R)-5-Acetamido-4-amino-6-(diethylcarbamoyl)oxane-2-carboxylic acid

$$$$