5496659
  -OEChem-05072409342D

 59 61  0     1  0  0  0  0  0999 V2000
    5.4641    0.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -7.0600    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.7320    0.4400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    6.4400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    6.4400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -6.0600    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.5981    1.9400    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7320    1.4400    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5981    2.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    5.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    3.5226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    2.8323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1760    2.4769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    2.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5560    1.4031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    4.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.3200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    3.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    4.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0201   -0.5969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6401    0.4769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -4.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    7.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    6.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    7.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -5.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -5.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 26  1  0  0  0  0
  2 14  2  0  0  0  0
  3 16  2  0  0  0  0
  4  8  1  0  0  0  0
 10  5  1  6  0  0  0
  5 16  1  0  0  0  0
  5 41  1  0  0  0  0
  6 25  1  0  0  0  0
  6 55  1  0  0  0  0
  6 56  1  0  0  0  0
  7 25  2  0  0  0  0
  7 57  1  0  0  0  0
  8 32  2  0  0  0  0
  8 33  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  1  0  0  0
  9 14  1  0  0  0  0
  9 34  1  0  0  0  0
 10 12  1  0  0  0  0
 10 35  1  0  0  0  0
 11 13  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 15  2  0  0  0  0
 13 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 42  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  2  0  0  0  0
 17 43  1  0  0  0  0
 18 21  2  0  0  0  0
 18 25  1  0  0  0  0
 19 22  2  0  0  0  0
 19 23  1  0  0  0  0
 20 21  1  0  0  0  0
 20 44  1  0  0  0  0
 21 45  1  0  0  0  0
 22 27  1  0  0  0  0
 22 46  1  0  0  0  0
 23 28  2  0  0  0  0
 23 47  1  0  0  0  0
 24 27  2  0  0  0  0
 24 28  1  0  0  0  0
 24 29  1  0  0  0  0
 26 48  1  0  0  0  0
 26 49  1  0  0  0  0
 26 50  1  0  0  0  0
 27 51  1  0  0  0  0
 28 52  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 53  1  0  0  0  0
 31 33  2  0  0  0  0
 31 54  1  0  0  0  0
 32 58  1  0  0  0  0
 33 59  1  0  0  0  0
M  CHG  2   4  -1   8   1
M  END
> <PUBCHEM_COMPOUND_CID>
5496659

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
671

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uAAAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAAAB0AAAHgAUAAAADSjBmgY/iJLYFACoAjP3fACCgCC1AiAo2KE4ZNoIIPrAlZGEIQhmlgDIyYeYyOCOwAACAAAAAACAAAQAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl (2R,3R)-2-[(3-carbamimidoylphenyl)methyl]-3-[[4-(1-oxidopyridin-1-ium-4-yl)benzoyl]amino]butanoate

> <PUBCHEM_IUPAC_CAS_NAME>
(2R,3R)-2-[(3-carbamimidoylphenyl)methyl]-3-[[[4-(1-oxido-4-pyridin-1-iumyl)phenyl]-oxomethyl]amino]butanoic acid methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
methyl (2<I>R</I>,3<I>R</I>)-2-[(3-carbamimidoylphenyl)methyl]-3-[[4-(1-oxidopyridin-1-ium-4-yl)benzoyl]amino]butanoate

> <PUBCHEM_IUPAC_NAME>
methyl (2R,3R)-2-[(3-carbamimidoylphenyl)methyl]-3-[[4-(1-oxidopyridin-1-ium-4-yl)benzoyl]amino]butanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl (2R,3R)-2-[(3-carbamimidoylphenyl)methyl]-3-[[4-(1-oxidanidylpyridin-1-ium-4-yl)phenyl]carbonylamino]butanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R,3R)-2-(3-amidinobenzyl)-3-[[4-(1-oxidopyridin-1-ium-4-yl)benzoyl]amino]butyric acid methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H26N4O4/c1-16(22(25(31)33-2)15-17-4-3-5-21(14-17)23(26)27)28-24(30)20-8-6-18(7-9-20)19-10-12-29(32)13-11-19/h3-14,16,22H,15H2,1-2H3,(H3,26,27)(H,28,30)/t16-,22-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
PFGVNLZDWRZPJW-OPAMFIHVSA-N

> <PUBCHEM_XLOGP3_AA>
2

> <PUBCHEM_EXACT_MASS>
446.19540532

> <PUBCHEM_MOLECULAR_FORMULA>
C25H26N4O4

> <PUBCHEM_MOLECULAR_WEIGHT>
446.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C(CC1=CC(=CC=C1)C(=N)N)C(=O)OC)NC(=O)C2=CC=C(C=C2)C3=CC=[N+](C=C3)[O-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H]([C@@H](CC1=CC(=CC=C1)C(=N)N)C(=O)OC)NC(=O)C2=CC=C(C=C2)C3=CC=[N+](C=C3)[O-]

> <PUBCHEM_CACTVS_TPSA>
131

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
446.19540532

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <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>
13  15  8
13  17  8
15  18  8
17  20  8
18  21  8
19  22  8
19  23  8
20  21  8
22  27  8
23  28  8
24  27  8
24  28  8
29  30  8
29  31  8
30  32  8
31  33  8
10  5  6
8  32  8
8  33  8
9  11  5

$$$$