Mrv1909 11221903162D          

 31 30  0  0  0  0            999 V2000
   -0.2215   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9359    3.0938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2215    4.3313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0794   -1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9219    2.2687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7939   -4.3313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3649   -4.3313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2074    3.5063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6504   -0.6187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3649   -2.6813    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3509    3.0938    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2215    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4930    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2215    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4930    3.0938    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9359    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9359   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6504   -1.4437    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2215    3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3649   -1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9359   -1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9219    3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0794   -3.0938    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6364    3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7939   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0794   -3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2074    4.0178    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0934   -0.3630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9219   -2.9370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3509    2.5823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7939    3.3495    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  2  0  0  0  0
  2 19  1  0  0  0  0
  3 19  2  0  0  0  0
  4 20  2  0  0  0  0
  5 22  2  0  0  0  0
  6 26  1  0  0  0  0
  7 26  2  0  0  0  0
 15  8  1  1  0  0  0
  8 22  1  0  0  0  0
  8 27  1  0  0  0  0
  9 17  1  0  0  0  0
 18  9  1  6  0  0  0
  9 28  1  0  0  0  0
 10 20  1  0  0  0  0
 23 10  1  1  0  0  0
 10 29  1  0  0  0  0
 11 24  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 19  1  0  0  0  0
 16 17  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02578

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H26N4O7/c1-8(13(22)18-9(2)14(23)24)17-11(20)6-4-3-5-10(15(25)26)19-12(21)7-16/h8-10H,3-7,16H2,1-2H3,(H,17,20)(H,18,22)(H,19,21)(H,23,24)(H,25,26)/t8-,9-,10+/m1/s1

> <INCHI_KEY>
RALBRZJHHGWNNU-BBBLOLIVSA-N

> <FORMULA>
C15H26N4O7

> <MOLECULAR_WEIGHT>
374.3895

> <EXACT_MASS>
374.180149206

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
37.68672236294744

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.92

> <JCHEM_LOGP>
-4.907993638695752

> <ALOGPS_LOGS>
-2.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.8023318370481283

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.200242682902443

> <JCHEM_PKA_STRONGEST_BASIC>
8.139539589611806

> <JCHEM_POLAR_SURFACE_AREA>
187.92000000000002

> <JCHEM_REFRACTIVITY>
87.88800000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.07e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
udp-6-sulfoquinovose

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02578

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02773

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-[(6S)-6-Carboxy-6-(glycylamino)hexanoyl]-D-alanyl-D-alanine

> <SYNONYMS>
Glycyl-L-alpha-amino-epsilon-pimelyl-D-alanyl-D-alanine

$$$$