105068
  -OEChem-05132422232D

 58 58  0     1  0  0  0  0  0999 V2000
    9.4651   -1.3175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5991    1.1825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2331    5.2806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    1.6825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7331    4.4146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.1825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -5.8175    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.7331   -4.3175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.3175    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    9.2331    3.5485    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -4.8175    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.6825    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -1.8175    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7331   -1.3175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.1825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.6825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -2.8175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.6825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.1825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.6825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -3.3175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.1825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    1.1825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.1825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2331    3.5485    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4651   -4.3175    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2690    1.6825    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7331    4.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.1825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -4.8175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -1.1975    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1225   -1.2098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5210   -1.9001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9885   -2.7098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3871   -3.4001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3996    2.1574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6025    2.1574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.1275    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3346    3.1574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3320    2.5220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0757   -3.4252    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6772   -2.7349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365    0.7075    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335    0.7075    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360   -0.1275    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5431    3.0116    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021   -4.0075    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059    1.9925    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021   -1.6275    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5431    4.0854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5431    3.0116    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9091    0.6456    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -5.4375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8681   -4.5075    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.9925    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059    2.9925    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9231    5.8175    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.3725    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 13  1  1  6  0  0  0
  1 49  1  0  0  0  0
  2 23  1  0  0  0  0
  2 52  1  0  0  0  0
  3 28  1  0  0  0  0
  3 57  1  0  0  0  0
  4 29  1  0  0  0  0
  4 58  1  0  0  0  0
  5 28  2  0  0  0  0
  6 29  2  0  0  0  0
  7 30  1  0  0  0  0
  8 30  2  0  0  0  0
  9 14  1  0  0  0  0
  9 19  1  0  0  0  0
  9 24  2  0  0  0  0
 25 10  1  1  0  0  0
 10 50  1  0  0  0  0
 10 51  1  0  0  0  0
 26 11  1  6  0  0  0
 11 53  1  0  0  0  0
 11 54  1  0  0  0  0
 27 12  1  1  0  0  0
 12 55  1  0  0  0  0
 12 56  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  2  0  0  0  0
 16 20  1  0  0  0  0
 16 23  2  0  0  0  0
 17 21  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 18 22  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 19 38  1  0  0  0  0
 20 25  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
 21 26  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
 22 27  1  0  0  0  0
 22 43  1  0  0  0  0
 22 44  1  0  0  0  0
 23 24  1  0  0  0  0
 24 45  1  0  0  0  0
 25 28  1  0  0  0  0
 25 46  1  0  0  0  0
 26 30  1  0  0  0  0
 26 47  1  0  0  0  0
 27 29  1  0  0  0  0
 27 48  1  0  0  0  0
M  CHG  2   7  -1   9   1
M  END
> <PUBCHEM_COMPOUND_CID>
105068

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
587

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
11

> <PUBCHEM_CACTVS_HBOND_DONOR>
7

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
12

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7vAAAAAAAAAAAAAAAAAAAAAAAAAAsAAAAAAAAAAABgAAAHgAQCAAADDzhmgYsjpNMEgCoAhD3TASCgCAxYCAA2KGvTJgKNnLSkZOEcAhk0BHY2Ae47PTOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S,5R)-2-amino-6-[4-[(2S)-2-amino-2-carboxy-ethyl]-3-[(3S)-3-amino-3-carboxy-propyl]-5-hydroxy-pyridin-1-ium-1-yl]-5-hydroxy-hexanoate

> <PUBCHEM_IUPAC_CAS_NAME>
(2S,5R)-2-amino-6-[4-[(2S)-2-amino-2-carboxyethyl]-3-[(3S)-3-amino-3-carboxypropyl]-5-hydroxy-1-pyridin-1-iumyl]-5-hydroxyhexanoate

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>,5<I>R</I>)-2-amino-6-[4-[(2<I>S</I>)-2-amino-2-carboxyethyl]-3-[(3<I>S</I>)-3-amino-3-carboxypropyl]-5-hydroxypyridin-1-ium-1-yl]-5-hydroxyhexanoate

> <PUBCHEM_IUPAC_NAME>
(2S,5R)-2-amino-6-[4-[(2S)-2-amino-2-carboxyethyl]-3-[(3S)-3-amino-3-carboxypropyl]-5-hydroxypyridin-1-ium-1-yl]-5-hydroxyhexanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S,5R)-2-azanyl-6-[3-[(3S)-3-azanyl-4-oxidanyl-4-oxidanylidene-butyl]-4-[(2S)-2-azanyl-3-oxidanyl-3-oxidanylidene-propyl]-5-oxidanyl-pyridin-1-ium-1-yl]-5-oxidanyl-hexanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S,5R)-2-amino-6-[4-[(2S)-2-amino-2-carboxy-ethyl]-3-[(3S)-3-amino-3-carboxy-propyl]-5-hydroxy-pyridin-1-ium-1-yl]-5-hydroxy-hexanoate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H28N4O8/c19-12(16(25)26)3-1-9-6-22(7-10(23)2-4-13(20)17(27)28)8-15(24)11(9)5-14(21)18(29)30/h6,8,10,12-14,23H,1-5,7,19-21H2,(H3-,24,25,26,27,28,29,30)/t10-,12+,13+,14+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
LCYXYLLJXMAEMT-SAXRGWBVSA-N

> <PUBCHEM_XLOGP3_AA>
-8.6

> <PUBCHEM_EXACT_MASS>
428.19071386

> <PUBCHEM_MOLECULAR_FORMULA>
C18H28N4O8

> <PUBCHEM_MOLECULAR_WEIGHT>
428.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=C(C(=C(C=[N+]1CC(CCC(C(=O)[O-])N)O)O)CC(C(=O)O)N)CCC(C(=O)O)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=C(C(=C(C=[N+]1C[C@@H](CC[C@@H](C(=O)[O-])N)O)O)C[C@@H](C(=O)O)N)CC[C@@H](C(=O)O)N

> <PUBCHEM_CACTVS_TPSA>
237

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
428.19071386

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
13  1  6
25  10  5
26  11  6
27  12  5
15  16  8
15  19  8
16  23  8
23  24  8
9  19  8
9  24  8

$$$$