Mrv1909 01032022252D          

 25 24  0  0  0  0            999 V2000
   -1.2932    2.2687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5787   -1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5787    3.5063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5647    1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7222   -3.5063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4366   -2.2687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8502    2.6813    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0076   -1.4437    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9936    2.2687    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5787    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1357    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5787    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1357    2.2687    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2932   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2932   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5787    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0076   -2.2687    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5647    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2932   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2791    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7222   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8502    3.1928    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4507   -1.1880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9936    1.7572    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4366    2.5245    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 15  2  0  0  0  0
  3 16  2  0  0  0  0
  4 18  2  0  0  0  0
  5 21  1  0  0  0  0
  6 21  2  0  0  0  0
 13  7  1  1  0  0  0
  7 18  1  0  0  0  0
  7 22  1  0  0  0  0
  8 15  1  0  0  0  0
 17  8  1  6  0  0  0
  8 23  1  0  0  0  0
  9 20  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 16  1  0  0  0  0
 14 15  1  0  0  0  0
 17 19  1  0  0  0  0
 17 21  1  0  0  0  0
 18 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03927

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]N([H])CC(=O)N([H])[C@@H](CCCCC(=O)N([H])[C@H](C)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H21N3O6/c1-7(11(18)19)14-9(16)5-3-2-4-8(12(20)21)15-10(17)6-13/h7-8H,2-6,13H2,1H3,(H,14,16)(H,15,17)(H,18,19)(H,20,21)/t7-,8+/m1/s1

> <INCHI_KEY>
ZMQJQOKNTYQVHO-SFYZADRCSA-N

> <FORMULA>
C12H21N3O6

> <MOLECULAR_WEIGHT>
303.3116

> <EXACT_MASS>
303.143035419

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0662812644131143

> <JCHEM_AVERAGE_POLARIZABILITY>
30.140261487529592

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-(2-aminoacetamido)-6-{[(1R)-1-carboxyethyl]carbamoyl}hexanoic acid

> <JCHEM_LOGP>
-4.320308146512286

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.9019137770209147

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.282683020616337

> <JCHEM_PKA_STRONGEST_BASIC>
8.139575861813762

> <JCHEM_POLAR_SURFACE_AREA>
158.82000000000002

> <JCHEM_REFRACTIVITY>
70.59060000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <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>
DB03927

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02774

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Glycyl-L-alpha-amino-epsilon-pimelyl-D-alanine

$$$$