56844015
  -OEChem-05092409302D

 57 58  0     1  0  0  0  0  0999 V2000
    2.0000   -3.9244    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -5.9244    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.5211    2.1634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1391    2.1634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4179    3.9234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9641    5.6144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1849    3.0633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.4244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0981    4.1144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3438    1.7762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.4244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.0756    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.4244    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8301    3.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.5756    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1962    0.0756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.5756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8301    4.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8791    3.4234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8301    3.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.0756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.5756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.9244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9641    4.6144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1359    2.7543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.4244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.9244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.9244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.4244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.4244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -5.4244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.4244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.9244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.5756    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    0.8856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976   -0.3994    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947   -0.3994    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.0444    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4407    4.0068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0422    4.6970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1701    3.9709    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3905    3.8052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    0.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6182   -0.4614    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -0.2344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2382    0.6125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6822    1.5756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.1956    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4422    1.5756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860   -0.8418    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875   -1.5321    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.7344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4272    5.9244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7241    2.6485    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.1144    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -5.7344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -6.5444    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  0  0  0  0
  2 31  1  0  0  0  0
  3 14  1  0  0  0  0
  3 34  1  0  0  0  0
  4 20  1  0  0  0  0
  4 34  1  0  0  0  0
  5 20  2  0  0  0  0
  6 24  1  0  0  0  0
  6 53  1  0  0  0  0
  7 25  1  0  0  0  0
  7 54  1  0  0  0  0
  8 23  2  0  0  0  0
  9 24  2  0  0  0  0
 10 25  2  0  0  0  0
 11 27  2  0  0  0  0
 15 12  1  6  0  0  0
 12 23  1  0  0  0  0
 12 43  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 52  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 15 16  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 17  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  1  0  0  0  0
 17 38  1  0  0  0  0
 18 24  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 19 25  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 21 44  1  0  0  0  0
 21 45  1  0  0  0  0
 21 46  1  0  0  0  0
 22 47  1  0  0  0  0
 22 48  1  0  0  0  0
 22 49  1  0  0  0  0
 23 26  1  0  0  0  0
 26 50  1  0  0  0  0
 26 51  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 29 32  1  0  0  0  0
 30 31  2  0  0  0  0
 30 55  1  0  0  0  0
 31 33  1  0  0  0  0
 32 33  2  0  0  0  0
 32 56  1  0  0  0  0
 33 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56844015

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
797

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
11

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceJ7PAAGAAAAAAAAAAAAAAAAASAAAAAwAAAAAAAAAAABAAAoHgIQCAAADUbBmCQyCILAAgCIAiHSGAKCAAAkBQAIiIHIBsgJYDaBlzGUYQhltgCIjYfbrgCOAAAQIAABAAAAACBAAAIAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[4-(carboxymethyl)-2-[(1R)-1-[[2-[(2,5-dichlorobenzoyl)amino]acetyl]amino]-3-methyl-butyl]-5-oxo-1,3,2-dioxaborolan-4-yl]acetic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-[4-(carboxymethyl)-2-[(1R)-1-[[2-[[(2,5-dichlorophenyl)-oxomethyl]amino]-1-oxoethyl]amino]-3-methylbutyl]-5-oxo-1,3,2-dioxaborolan-4-yl]acetic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[4-(carboxymethyl)-2-[(1<I>R</I>)-1-[[2-[(2,5-dichlorobenzoyl)amino]acetyl]amino]-3-methylbutyl]-5-oxo-1,3,2-dioxaborolan-4-yl]acetic acid

> <PUBCHEM_IUPAC_NAME>
2-[4-(carboxymethyl)-2-[(1R)-1-[[2-[(2,5-dichlorobenzoyl)amino]acetyl]amino]-3-methylbutyl]-5-oxo-1,3,2-dioxaborolan-4-yl]acetic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[2-[(1R)-1-[2-[[2,5-bis(chloranyl)phenyl]carbonylamino]ethanoylamino]-3-methyl-butyl]-4-(2-hydroxy-2-oxoethyl)-5-oxidanylidene-1,3,2-dioxaborolan-4-yl]ethanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[4-(carboxymethyl)-2-[(1R)-1-[[2-[(2,5-dichlorobenzoyl)amino]acetyl]amino]-3-methyl-butyl]-5-keto-1,3,2-dioxaborolan-4-yl]acetic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H23BCl2N2O9/c1-10(2)5-14(21-33-19(32)20(34-21,7-16(27)28)8-17(29)30)25-15(26)9-24-18(31)12-6-11(22)3-4-13(12)23/h3-4,6,10,14H,5,7-9H2,1-2H3,(H,24,31)(H,25,26)(H,27,28)(H,29,30)/t14-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
MBOMYENWWXQSNW-AWEZNQCLSA-N

> <PUBCHEM_EXACT_MASS>
516.0873659

> <PUBCHEM_MOLECULAR_FORMULA>
C20H23BCl2N2O9

> <PUBCHEM_MOLECULAR_WEIGHT>
517.1

> <PUBCHEM_OPENEYE_CAN_SMILES>
B1(OC(=O)C(O1)(CC(=O)O)CC(=O)O)C(CC(C)C)NC(=O)CNC(=O)C2=C(C=CC(=C2)Cl)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
B1(OC(=O)C(O1)(CC(=O)O)CC(=O)O)[C@H](CC(C)C)NC(=O)CNC(=O)C2=C(C=CC(=C2)Cl)Cl

> <PUBCHEM_CACTVS_TPSA>
168

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
516.0873659

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
15  12  6
28  29  8
28  30  8
29  32  8
30  31  8
31  33  8
32  33  8

$$$$