119593
  -OEChem-04262410252D

 53 54  0     1  0  0  0  0  0999 V2000
    2.8660   -4.8270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.3270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3600    4.2710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8600    5.1370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.6729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8600    1.6730    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2764    0.8682    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2764    2.4777    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.8270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3600    2.5390    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.8271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.8270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.3271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.3270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.3270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3301    1.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3600    2.5390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8600    3.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3600    2.5390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8600    3.4050    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8600    1.6730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.6730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.8270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3600    4.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860   -0.2444    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875   -0.9347    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -2.4097    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -1.7194    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762   -0.9097    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747   -0.2194    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -1.7444    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -2.4347    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.9470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2523    1.9284    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9426    2.3269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9676    4.0156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2773    3.6170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4676    3.1496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7774    2.7510    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    0.8629    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5500    2.8681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1700    1.1360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.2930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    2.4830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.4470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.5170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9800    2.5390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0500    2.0020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -5.1370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6700    4.8080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  1 52  1  0  0  0  0
  2 26  2  0  0  0  0
  3 27  1  0  0  0  0
  3 53  1  0  0  0  0
  4 27  2  0  0  0  0
  5 13  1  0  0  0  0
  5 16  1  0  0  0  0
  5 21  1  0  0  0  0
  6 19  1  0  0  0  0
  6 23  1  0  0  0  0
  6 45  1  0  0  0  0
  7 16  2  0  0  0  0
  7 23  1  0  0  0  0
  8 20  1  0  0  0  0
  8 23  2  0  0  0  0
 15  9  1  6  0  0  0
  9 48  1  0  0  0  0
  9 49  1  0  0  0  0
 22 10  1  1  0  0  0
 10 50  1  0  0  0  0
 10 51  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 14  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 15  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 26  1  0  0  0  0
 15 36  1  0  0  0  0
 16 20  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 22  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 20 24  2  0  0  0  0
 21 25  2  0  0  0  0
 21 43  1  0  0  0  0
 22 27  1  0  0  0  0
 22 44  1  0  0  0  0
 24 25  1  0  0  0  0
 24 46  1  0  0  0  0
 25 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
119593

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
494

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
12

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uAAAAAAAAAAAAAAAAAAAAWAAAAAsAAAAAAAAAFgBgAAAHgAQCAAACCjBlwQ9+L/MEgCoATb3bACCgC0xEqAJ2KG4dJiKaPLAmZGUYAhskALIyCeYWQIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-2-amino-6-[2-[[(4S)-4-amino-4-carboxy-butyl]amino]imidazo[4,5-b]pyridin-4-yl]hexanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-amino-6-[2-[[(4S)-4-amino-4-carboxybutyl]amino]-4-imidazo[4,5-b]pyridinyl]hexanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>)-2-amino-6-[2-[[(4<I>S</I>)-4-amino-4-carboxybutyl]amino]imidazo[4,5-b]pyridin-4-yl]hexanoic acid

> <PUBCHEM_IUPAC_NAME>
(2S)-2-amino-6-[2-[[(4S)-4-amino-4-carboxybutyl]amino]imidazo[4,5-b]pyridin-4-yl]hexanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-2-azanyl-6-[2-[[(4S)-4-azanyl-5-oxidanyl-5-oxidanylidene-pentyl]amino]imidazo[4,5-b]pyridin-4-yl]hexanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-amino-6-[2-[[(4S)-4-amino-4-carboxy-butyl]amino]imidazo[4,5-b]pyridin-4-yl]hexanoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H26N6O4/c18-11(15(24)25)5-1-2-9-23-10-4-7-13-14(23)22-17(21-13)20-8-3-6-12(19)16(26)27/h4,7,10-12H,1-3,5-6,8-9,18-19H2,(H,20,21)(H,24,25)(H,26,27)/t11-,12-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
AYEKKSTZQYEZPU-RYUDHWBXSA-N

> <PUBCHEM_XLOGP3_AA>
-4.7

> <PUBCHEM_EXACT_MASS>
378.20155333

> <PUBCHEM_MOLECULAR_FORMULA>
C17H26N6O4

> <PUBCHEM_MOLECULAR_WEIGHT>
378.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CN(C2=NC(=NC2=C1)NCCCC(C(=O)O)N)CCCCC(C(=O)O)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CN(C2=NC(=NC2=C1)NCCC[C@@H](C(=O)O)N)CCCC[C@@H](C(=O)O)N

> <PUBCHEM_CACTVS_TPSA>
169

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
378.20155333

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
22  10  5
20  24  8
21  25  8
24  25  8
5  16  8
5  21  8
7  16  8
7  23  8
8  20  8
8  23  8
15  9  6

$$$$