Mrv1652306021717182D          

 24 24  0  0  0  0            999 V2000
   -3.2152    0.7373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7863    0.7373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7863    1.5623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    0.3249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0719    0.3249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3573    0.3251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574    1.5628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.7376    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3574   -0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0719    0.7378    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1178    1.6403    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3604    1.9774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2580    2.9745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6725    2.2565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4470    2.8019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    0.7378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    1.5628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7863    0.3254    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7863   -0.4995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5008   -0.9120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5008   -1.7370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2152   -2.1495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2152   -2.9745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    0.3253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  2  1  0  0  0  0
  4  1  1  0  0  0  0
  8  6  1  0  0  0  0
  9  6  2  0  0  0  0
 10  6  1  0  0  0  0
  8  7  1  0  0  0  0
  8  5  1  1  0  0  0
 12 11  1  0  0  0  0
 14 11  2  0  0  0  0
  7 12  1  0  0  0  0
 15 12  2  0  0  0  0
 14 13  1  0  0  0  0
 15 13  1  0  0  0  0
 17 16  2  0  0  0  0
 18 16  1  0  0  0  0
 18 10  1  6  0  0  0
 19 18  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 16 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11296

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H24N6O4/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/h7-8,10-11H,1-6,15-16H2,(H,17,18)(H,19,21)(H,20,22)(H,23,24)/t10-,11-/m0/s1

> <INCHI_KEY>
MVORZMQFXBLMHM-QWRGUYRKSA-N

> <FORMULA>
C14H24N6O4

> <MOLECULAR_WEIGHT>
340.384

> <EXACT_MASS>
340.185903277

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
34.51751803408419

> <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

> <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>
12.25677482994035

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4565256160484212

> <JCHEM_PKA_STRONGEST_BASIC>
10.201203213292427

> <JCHEM_POLAR_SURFACE_AREA>
176.22

> <JCHEM_REFRACTIVITY>
84.90639999999999

> <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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB11296

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Prezatide

> <SYNONYMS>
GHK; Gly-His-Lys; Glycyl-L-histidyl-L-lysine; Glycylhistidyllysine; Growth-modulating peptide (human); Liver cell growth factor; Tripeptide-1

> <INTERNATIONAL_BRANDS>
Kollaren

> <SALTS>
Prezatide monoacetate

$$$$