67452206
  -OEChem-08092309332D

 54 54  0     1  0  0  0  0  0999 V2000
    5.4641   -3.1144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.3856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8222    4.6644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3021    4.6644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.6144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.1144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.1144    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.1144    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    4.3856    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.6144    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7320   -1.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.8856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.8856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.6144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.6144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.1144    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8712    4.9734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2532    4.9734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.6144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5622    5.9244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5622    5.9244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.6144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.9944    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.7344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181    1.9682    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196    1.2779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082    1.3030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067    1.9932    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422   -0.1970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407    0.4932    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9841    3.4682    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5856    2.7779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.4244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5560   -1.0775    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.9244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1760   -2.1514    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3520   -0.1144    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5056    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120   -0.1144    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2742    2.8030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6728    3.4932    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -2.8044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.8044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2881   -5.1514    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.9244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9081   -4.0775    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9266    6.4260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1978    6.4260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -5.9244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  2 19  2  0  0  0  0
  3 22  2  0  0  0  0
  4 23  2  0  0  0  0
  5 27  1  0  0  0  0
  5 54  1  0  0  0  0
  6 27  2  0  0  0  0
 10  7  1  6  0  0  0
  7 19  1  0  0  0  0
  7 38  1  0  0  0  0
  8 16  1  0  0  0  0
 21  8  1  1  0  0  0
  8 47  1  0  0  0  0
  9 20  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 11  1  0  0  0  0
 10 16  1  0  0  0  0
 10 28  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 29  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 15  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 19  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 20  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 20 45  1  0  0  0  0
 20 46  1  0  0  0  0
 21 24  1  0  0  0  0
 21 27  1  0  0  0  0
 21 48  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 24 49  1  0  0  0  0
 24 50  1  0  0  0  0
 24 51  1  0  0  0  0
 25 26  2  0  0  0  0
 25 52  1  0  0  0  0
 26 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67452206

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
611

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
11

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAHgAQCAAADSjBgAQCCAPAAgCIACHSGACAAAAAAAAICIGIAEACQBIAgCAUQAAAFiCQAYEYCAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methyl-butanoyl]amino]propanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-[[(2S)-2-[[6-(2,5-dioxo-1-pyrrolyl)-1-oxohexyl]amino]-3-methyl-1-oxobutyl]amino]propanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>)-2-[[(2<I>S</I>)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoic acid

> <PUBCHEM_IUPAC_NAME>
(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-2-[[(2S)-2-[6-[2,5-bis(oxidanylidene)pyrrol-1-yl]hexanoylamino]-3-methyl-butanoyl]amino]propanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-[[(2S)-2-(6-maleimidohexanoylamino)-3-methyl-butanoyl]amino]propionic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H27N3O6/c1-11(2)16(17(25)19-12(3)18(26)27)20-13(22)7-5-4-6-10-21-14(23)8-9-15(21)24/h8-9,11-12,16H,4-7,10H2,1-3H3,(H,19,25)(H,20,22)(H,26,27)/t12-,16-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
GSWKJIWKGSPISH-LRDDRELGSA-N

> <PUBCHEM_XLOGP3_AA>
0.5

> <PUBCHEM_EXACT_MASS>
381.18998559

> <PUBCHEM_MOLECULAR_FORMULA>
C18H27N3O6

> <PUBCHEM_MOLECULAR_WEIGHT>
381.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)C(C(=O)NC(C)C(=O)O)NC(=O)CCCCCN1C(=O)C=CC1=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@H](C(=O)O)NC(=O)[C@H](C(C)C)NC(=O)CCCCCN1C(=O)C=CC1=O

> <PUBCHEM_CACTVS_TPSA>
133

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
381.18998559

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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  7  6
21  8  5

$$$$
