Mrv1652306021717322D          

 28 27  0  0  0  0            999 V2000
   -4.2883    0.8570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7008    0.1425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2883   -0.5718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5258    0.1425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7412    0.7850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2562    1.4524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7412    2.1198    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5258    1.8649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5258    1.0399    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4312    1.4524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0187    0.7379    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1937    0.7379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7812    1.4524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7812    0.0235    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9562    0.0235    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5437   -0.6909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2812   -0.6909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6937   -1.4054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5187   -1.4054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9312   -2.1198    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5437    0.7379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2812    0.7379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9562    1.4524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4312    0.0235    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0187   -0.6909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1937   -0.6909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4312   -1.4054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0187   -2.1198    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 15 14  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 15 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 11 24  1  6  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002421

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(O)=O.NCCCC[C@H](NC(=O)[C@H](CC1=CNC=N1)NC(=O)CN)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H24N6O4.C2H4O2/c15-4-2-1-3-10(14(23)24)20-13(22)11(19-12(21)6-16)5-9-7-17-8-18-9;1-2(3)4/h7-8,10-11H,1-6,15-16H2,(H,17,18)(H,19,21)(H,20,22)(H,23,24);1H3,(H,3,4)/t10-,11-;/m0./s1

> <INCHI_KEY>
MGNUTAFMLGJBGV-ACMTZBLWSA-N

> <FORMULA>
C16H28N6O6

> <MOLECULAR_WEIGHT>
400.436

> <EXACT_MASS>
400.207032646

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
34.572476052802905

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-6-amino-2-[(2S)-2-(2-aminoacetamido)-3-(1H-imidazol-4-yl)propanamido]hexanoic acid; acetic acid

> <ALOGPS_LOGP>
-2.98

> <JCHEM_LOGP>
-5.1000715028699295

> <ALOGPS_LOGS>
-2.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.256774829940348

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4565256160484212

> <JCHEM_PKA_STRONGEST_BASIC>
10.201203213292427

> <JCHEM_POLAR_SURFACE_AREA>
176.22

> <JCHEM_REFRACTIVITY>
84.90639999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.14e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-6-amino-2-[(2S)-2-(2-aminoacetamido)-3-(1H-imidazol-4-yl)propanamido]hexanoic acid; acetic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002421

> <NAME>
Prezatide monoacetate

> <DRUG_DRUGBANK_ID>
DB11296

> <DRUG_NAME>
Prezatide

> <CAS_NUMBER>
72957-37-0

> <UNII>
8AA809EUS9

$$$$