9862773
  -OEChem-10051723583D

 48 48  0     1  0  0  0  0  0999 V2000
    0.0016   -0.9663    2.3183 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6675    2.7862    0.4266 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0511    4.1243    1.1112 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8502   -2.4131   -0.8895 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2217    0.6130    0.6304 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0296   -2.9088    0.3820 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9004    1.4064   -2.5316 N   0  3  0  0  0  0  0  0  0  0  0  0
   -3.9841   -0.0402    0.1161 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9214    0.6414   -1.9965 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1920   -4.4976    0.3034 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7557    1.9140    1.2907 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2324    1.7603    1.3834 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2356    2.1595   -0.1457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7580   -1.6898    0.1330 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7637    2.2464   -0.2100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2746   -1.8972    0.2235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2998   -0.6650    1.1652 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2976    2.5002   -1.6144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0464   -0.8195   -0.5007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5316    3.0189    0.9341 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2248   -3.1733   -0.1536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0258   -0.3805   -1.8037 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7378   -4.5406    0.2491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4821    0.8214   -0.8213 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2334    1.0042    1.6767 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0893    2.7386    1.9326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0299    1.5989    2.4368 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8884    1.3397   -0.7834 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8085    3.0846   -0.5470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4726   -1.3474   -0.8694 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1984    1.3180    0.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1079    3.0565    0.4443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4684    0.7575   -0.3445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5459   -2.8566   -0.2365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5960   -1.9519    1.2716 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3911    2.5311   -1.6160 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9083    3.4302   -2.0391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4421   -3.5810    1.0227 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1709    0.4841   -2.1647 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3550    1.5144   -3.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8864    1.3918   -2.7019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2606   -0.0886    1.0878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4129   -0.7468   -2.6146 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3989   -5.2743   -0.4888 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3485   -4.8237    1.2318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2443    1.5498   -0.5842 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5463   -5.4173    0.5632 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5638   -4.3060   -0.6264 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  2  0  0  0  0
  2 20  1  0  0  0  0
  3 20  2  0  0  0  0
  4 21  2  0  0  0  0
  5 12  1  0  0  0  0
  5 17  1  0  0  0  0
  5 33  1  0  0  0  0
  6 14  1  0  0  0  0
  6 21  1  0  0  0  0
  6 38  1  0  0  0  0
  7 18  1  0  0  0  0
  7 39  1  0  0  0  0
  7 40  1  0  0  0  0
  7 41  1  0  0  0  0
  8 19  1  0  0  0  0
  8 24  1  0  0  0  0
  8 42  1  0  0  0  0
  9 22  1  0  0  0  0
  9 24  2  0  0  0  0
 10 23  1  0  0  0  0
 10 47  1  0  0  0  0
 10 48  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 20  1  0  0  0  0
 12 27  1  0  0  0  0
 13 15  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 30  1  0  0  0  0
 15 18  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 19  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 19 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 43  1  0  0  0  0
 23 44  1  0  0  0  0
 23 45  1  0  0  0  0
 24 46  1  0  0  0  0
M  CHG  2   2  -1   7   1
M  END
> <DATABASE_ID>
DB11296

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/MVORZMQFXBLMHM-QWRGUYRKSA-N/SDF?record_type=3d

> <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

$$$$