3035550
  -OEChem-08092309332D

 46 47  0     0  0  0  0  0  0999 V2000
    8.0622    3.7306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.7306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8222    5.0094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3021    5.0094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.7694    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.2694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.2694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    4.7306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.2694    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.5981   -5.2694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -5.7694    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.3301   -6.2694    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    6.3301    0.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5622    6.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5622    6.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8712    5.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2532    5.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422    0.1480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407    0.8382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    0.8132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535    0.1229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181    2.3132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196    1.6229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762   -1.3520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747   -0.6618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082    1.6480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067    2.3382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1686    6.3983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4974    6.8860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6270    6.8860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9557    6.3983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -0.9594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.4594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -4.0794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -4.0794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 20  1  0  0  0  0
  2 20  2  0  0  0  0
  3 21  2  0  0  0  0
  4 22  2  0  0  0  0
  5  9  1  0  0  0  0
  6  9  2  0  0  0  0
  7 16  1  0  0  0  0
  7 23  1  0  0  0  0
  7 43  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 24  1  0  0  0  0
 10 11  2  0  0  0  0
 10 28  1  0  0  0  0
 11 12  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 16  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 17  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 20  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 19  1  0  0  0  0
 18 21  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 19 22  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  2  0  0  0  0
 25 44  1  0  0  0  0
 26 28  2  0  0  0  0
 26 45  1  0  0  0  0
 27 28  1  0  0  0  0
 27 46  1  0  0  0  0
M  CHG  4   5  -1   9   1  11   1  12  -1
M  END
> <PUBCHEM_COMPOUND_CID>
3035550

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
643

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uAAAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABAAAAHgAcAAAACAjBkAQwyILQQACLACXSWwCCAAAhAgAoiIEIdIoIYDLA0dGUIAhklKDIyAedSAAAAACAAAQAACAAAQAACAAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2,5-dioxopyrrolidin-1-yl) 6-(4-azido-2-nitro-anilino)hexanoate

> <PUBCHEM_IUPAC_CAS_NAME>
6-(4-azido-2-nitroanilino)hexanoic acid (2,5-dioxo-1-pyrrolidinyl) ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2,5-dioxopyrrolidin-1-yl) 6-(4-azido-2-nitroanilino)hexanoate

> <PUBCHEM_IUPAC_NAME>
(2,5-dioxopyrrolidin-1-yl) 6-(4-azido-2-nitroanilino)hexanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[2,5-bis(oxidanylidene)pyrrolidin-1-yl] 6-[(4-azido-2-nitro-phenyl)amino]hexanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6-(4-azido-2-nitro-anilino)hexanoic acid succinimido ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H18N6O6/c17-20-19-11-5-6-12(13(10-11)22(26)27)18-9-3-1-2-4-16(25)28-21-14(23)7-8-15(21)24/h5-6,10,18H,1-4,7-9H2

> <PUBCHEM_IUPAC_INCHIKEY>
NGXDNMNOQDVTRL-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.2

> <PUBCHEM_EXACT_MASS>
390.12878232

> <PUBCHEM_MOLECULAR_FORMULA>
C16H18N6O6

> <PUBCHEM_MOLECULAR_WEIGHT>
390.35

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CC(=O)N(C1=O)OC(=O)CCCCCNC2=C(C=C(C=C2)N=[N+]=[N-])[N+](=O)[O-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CC(=O)N(C1=O)OC(=O)CCCCCNC2=C(C=C(C=C2)N=[N+]=[N-])[N+](=O)[O-]

> <PUBCHEM_CACTVS_TPSA>
136

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
390.12878232

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
6

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
23  24  8
23  25  8
24  26  8
25  27  8
26  28  8
27  28  8

$$$$
