88556687
  -OEChem-09272320532D

 68 69  0     1  0  0  0  0  0999 V2000
   11.5263    4.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7537    2.2764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5138    5.3249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    5.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    2.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    5.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.9400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    3.9400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.5600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.9400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.9400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    5.9400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.4400    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5981   -0.5600    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.4750    2.7376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9750    3.6036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4968    2.9455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3059    4.3467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    4.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    3.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    3.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    5.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    4.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -6.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -6.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -6.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    1.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2834    2.1479    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0414    2.4854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4766    3.2392    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3898    4.0643    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8862    0.4031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5062    1.4769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420    0.4769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220   -0.5969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196    4.5477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181    3.8574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -2.9774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -3.6677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    3.3200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    5.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -4.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -6.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -6.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    6.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    5.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -7.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 32  1  0  0  0  0
  2 21  2  0  0  0  0
  3 22  2  0  0  0  0
  4 28  1  0  0  0  0
  4 30  1  0  0  0  0
  5 24  2  0  0  0  0
  6 25  2  0  0  0  0
  7 28  2  0  0  0  0
  8 29  2  0  0  0  0
  9 32  2  0  0  0  0
 10 33  2  0  0  0  0
 17 11  1  6  0  0  0
 11 21  1  0  0  0  0
 11 43  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 18 13  1  1  0  0  0
 13 28  1  0  0  0  0
 13 54  1  0  0  0  0
 14 15  1  0  0  0  0
 14 22  1  0  0  0  0
 14 55  1  0  0  0  0
 15 27  1  0  0  0  0
 15 29  1  0  0  0  0
 16 33  1  0  0  0  0
 16 66  1  0  0  0  0
 16 67  1  0  0  0  0
 17 22  1  0  0  0  0
 17 23  1  0  0  0  0
 17 41  1  0  0  0  0
 18 21  1  0  0  0  0
 18 26  1  0  0  0  0
 18 42  1  0  0  0  0
 19 20  1  0  0  0  0
 19 24  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 25  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 23 48  1  0  0  0  0
 23 49  1  0  0  0  0
 23 50  1  0  0  0  0
 26 51  1  0  0  0  0
 26 52  1  0  0  0  0
 26 53  1  0  0  0  0
 27 33  1  0  0  0  0
 27 56  1  0  0  0  0
 27 57  1  0  0  0  0
 29 31  1  0  0  0  0
 30 34  1  0  0  0  0
 30 58  1  0  0  0  0
 30 59  1  0  0  0  0
 31 35  2  0  0  0  0
 31 60  1  0  0  0  0
 32 35  1  0  0  0  0
 34 36  2  0  0  0  0
 34 37  1  0  0  0  0
 35 61  1  0  0  0  0
 36 38  1  0  0  0  0
 36 62  1  0  0  0  0
 37 39  2  0  0  0  0
 37 63  1  0  0  0  0
 38 40  2  0  0  0  0
 38 64  1  0  0  0  0
 39 40  1  0  0  0  0
 39 65  1  0  0  0  0
 40 68  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
88556687

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1040

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
13

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7vAAAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABAAAAHgAcAAAADCjhmAYyCILyBACIAiHSGACCAAAgAAA6qIGICMkIZjKAsTicMAAk1iGIqYeFwCAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2,5-dioxopyrrolidin-1-yl) (E)-4-[(2-amino-2-oxo-ethyl)-[[(2S)-2-[[(2S)-2-(benzyloxycarbonylamino)propanoyl]amino]propanoyl]amino]amino]-4-oxo-but-2-enoate

> <PUBCHEM_IUPAC_CAS_NAME>
(E)-4-[(2-amino-2-oxoethyl)-[[(2S)-1-oxo-2-[[(2S)-1-oxo-2-(phenylmethoxycarbonylamino)propyl]amino]propyl]amino]amino]-4-oxo-2-butenoic acid (2,5-dioxo-1-pyrrolidinyl) ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2,5-dioxopyrrolidin-1-yl) (<I>E</I>)-4-[(2-amino-2-oxoethyl)-[[(2<I>S</I>)-2-[[(2<I>S</I>)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]amino]-4-oxobut-2-enoate

> <PUBCHEM_IUPAC_NAME>
(2,5-dioxopyrrolidin-1-yl) (E)-4-[(2-amino-2-oxoethyl)-[[(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]amino]-4-oxobut-2-enoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[2,5-bis(oxidanylidene)pyrrolidin-1-yl] (E)-4-[(2-azanyl-2-oxidanylidene-ethyl)-[[(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]amino]-4-oxidanylidene-but-2-enoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-4-[(2-amino-2-keto-ethyl)-[[(2S)-2-[[(2S)-2-(benzyloxycarbonylamino)propanoyl]amino]propanoyl]amino]amino]-4-keto-but-2-enoic acid succinimido ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H28N6O10/c1-14(27-24(38)39-13-16-6-4-3-5-7-16)22(36)26-15(2)23(37)28-29(12-17(25)31)18(32)10-11-21(35)40-30-19(33)8-9-20(30)34/h3-7,10-11,14-15H,8-9,12-13H2,1-2H3,(H2,25,31)(H,26,36)(H,27,38)(H,28,37)/b11-10+/t14-,15-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
OBTLSXIZYGMZRE-BWLFODOESA-N

> <PUBCHEM_XLOGP3_AA>
-1.2

> <PUBCHEM_EXACT_MASS>
560.18669111

> <PUBCHEM_MOLECULAR_FORMULA>
C24H28N6O10

> <PUBCHEM_MOLECULAR_WEIGHT>
560.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C(=O)NN(CC(=O)N)C(=O)C=CC(=O)ON1C(=O)CCC1=O)NC(=O)C(C)NC(=O)OCC2=CC=CC=C2

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@H](C(=O)NN(CC(=O)N)C(=O)/C=C/C(=O)ON1C(=O)CCC1=O)NC(=O)[C@H](C)NC(=O)OCC2=CC=CC=C2

> <PUBCHEM_CACTVS_TPSA>
224

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
560.18669111

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
40

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <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>
17  11  6
18  13  5
34  36  8
34  37  8
36  38  8
37  39  8
38  40  8
39  40  8

$$$$