9552017
  -OEChem-04262409452D

 55 57  0     1  0  0  0  0  0999 V2000
    2.0000    2.2327    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.2327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.7327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.7673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1523    2.2673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -0.7673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9224    0.2085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.7327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1523    0.1980    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.7673    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1962    0.2327    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3301   -1.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    0.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    0.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    0.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583    0.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    0.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583    1.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    1.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    2.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0583    1.7535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0583    0.7119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.4573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592   -0.0773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181   -0.6847    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196   -1.3750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7522   -1.8043    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -1.5773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3722   -0.7304    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.3527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7101   -2.2673    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.8873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9501   -2.2673    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1928    1.2076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3957    1.2076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923   -0.3873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9893    2.0427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    2.8527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.3873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.0427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1451   -0.4220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6692    1.6474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2674    2.3372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.4227    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.8527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 32  1  0  0  0  0
  2 14  1  0  0  0  0
  2 17  1  0  0  0  0
  3 14  2  0  0  0  0
  4 16  2  0  0  0  0
  5 23  1  0  0  0  0
  5 28  1  0  0  0  0
  6 20  2  0  0  0  0
  7 29  2  0  0  0  0
 11  8  1  6  0  0  0
  8 16  1  0  0  0  0
  8 40  1  0  0  0  0
  9 21  1  0  0  0  0
  9 29  1  0  0  0  0
  9 51  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  1  0  0  0
 10 33  1  0  0  0  0
 11 14  1  0  0  0  0
 11 34  1  0  0  0  0
 12 15  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 18  1  0  0  0  0
 17 20  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 25  2  0  0  0  0
 18 26  1  0  0  0  0
 19 20  1  0  0  0  0
 19 22  2  0  0  0  0
 19 24  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 46  1  0  0  0  0
 23 27  1  0  0  0  0
 24 27  2  0  0  0  0
 24 47  1  0  0  0  0
 25 30  1  0  0  0  0
 25 49  1  0  0  0  0
 26 31  2  0  0  0  0
 26 50  1  0  0  0  0
 27 48  1  0  0  0  0
 28 29  1  0  0  0  0
 28 52  1  0  0  0  0
 28 53  1  0  0  0  0
 30 32  2  0  0  0  0
 30 54  1  0  0  0  0
 31 32  1  0  0  0  0
 31 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9552017

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
709

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAEAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAACxQAAAHgIQAAAADS7hmCYyzoLABACIAqXSWAKCCAAlJwAIiIHPbsgOJjLFt7+HOSjk1hHY6Yec3KPOJAAAQAAAEABIAACAAAAgAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] (2S,3S)-2-[(4-chlorobenzoyl)amino]-3-methyl-pentanoate

> <PUBCHEM_IUPAC_CAS_NAME>
(2S,3S)-2-[[(4-chlorophenyl)-oxomethyl]amino]-3-methylpentanoic acid [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[2-oxo-2-(3-oxo-4<I>H</I>-1,4-benzoxazin-6-yl)ethyl] (2<I>S</I>,3<I>S</I>)-2-[(4-chlorobenzoyl)amino]-3-methylpentanoate

> <PUBCHEM_IUPAC_NAME>
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] (2S,3S)-2-[(4-chlorobenzoyl)amino]-3-methylpentanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[2-oxidanylidene-2-(3-oxidanylidene-4H-1,4-benzoxazin-6-yl)ethyl] (2S,3S)-2-[(4-chlorophenyl)carbonylamino]-3-methyl-pentanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S,3S)-2-[(4-chlorobenzoyl)amino]-3-methyl-valeric acid [2-keto-2-(3-keto-4H-1,4-benzoxazin-6-yl)ethyl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H23ClN2O6/c1-3-13(2)21(26-22(29)14-4-7-16(24)8-5-14)23(30)32-11-18(27)15-6-9-19-17(10-15)25-20(28)12-31-19/h4-10,13,21H,3,11-12H2,1-2H3,(H,25,28)(H,26,29)/t13-,21-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
IWMSCMDMGRNTHY-ZSEKCTLFSA-N

> <PUBCHEM_XLOGP3_AA>
3.8

> <PUBCHEM_EXACT_MASS>
458.1244642

> <PUBCHEM_MOLECULAR_FORMULA>
C23H23ClN2O6

> <PUBCHEM_MOLECULAR_WEIGHT>
458.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(C)C(C(=O)OCC(=O)C1=CC2=C(C=C1)OCC(=O)N2)NC(=O)C3=CC=C(C=C3)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC[C@H](C)[C@@H](C(=O)OCC(=O)C1=CC2=C(C=C1)OCC(=O)N2)NC(=O)C3=CC=C(C=C3)Cl

> <PUBCHEM_CACTVS_TPSA>
111

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
458.1244642

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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>
10  13  5
18  25  8
18  26  8
19  22  8
19  24  8
21  22  8
21  23  8
23  27  8
24  27  8
25  30  8
26  31  8
30  32  8
31  32  8
11  8  6

$$$$