121412773
  -OEChem-08092309332D

 51 51  0     0  0  0  0  0  0999 V2000
    5.1350   -1.9594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.5406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2252    5.8194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7051    5.8194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.4594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    5.5406    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.0406    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -6.4594    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    3.0406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    4.0406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.5406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    4.5406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.5406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.0406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2742    6.1284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6561    6.1284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.4594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.4594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9651    7.0794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9651    7.0794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.9594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.4594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -4.9594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -5.9594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8112    2.4580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2097    3.1482    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3871    4.6232    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9885    3.9329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5210    3.1232    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1225    2.4329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6772    3.9580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0757    4.6482    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9451    0.9580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3437    1.6482    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040   -0.2694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7890    0.1232    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3905   -0.5671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2131   -2.0420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6116   -1.3518    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3296    7.5810    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6007    7.5810    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3471   -3.5420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7456   -2.8518    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0569   -2.8768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6584   -3.5671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1909   -4.3768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7924   -5.0671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6150   -6.5420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0135   -5.8518    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -7.0794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -6.1494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 21  1  0  0  0  0
  2 14  2  0  0  0  0
  3 15  2  0  0  0  0
  4 16  2  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6 12  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 14  1  0  0  0  0
  7 17  1  0  0  0  0
  7 35  1  0  0  0  0
  8 24  1  0  0  0  0
  8 50  1  0  0  0  0
  8 51  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 12  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 13  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 14  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 18  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 19 20  2  0  0  0  0
 19 40  1  0  0  0  0
 20 41  1  0  0  0  0
 21 22  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
 22 44  1  0  0  0  0
 22 45  1  0  0  0  0
 23 24  1  0  0  0  0
 23 46  1  0  0  0  0
 23 47  1  0  0  0  0
 24 48  1  0  0  0  0
 24 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
121412773

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
421

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
14

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAHgAQAAAACADhgAYAAAPABACIACFSEACAAAAAAAAICIEIAEADABIAgAAHAAAAFiCSAYEYCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-6-(2,5-dioxo-1-pyrrolyl)hexanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide

> <PUBCHEM_IUPAC_NAME>
N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[2-[2-(2-azanylethoxy)ethoxy]ethyl]-6-[2,5-bis(oxidanylidene)pyrrol-1-yl]hexanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-6-maleimido-hexanamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H27N3O5/c17-7-10-23-12-13-24-11-8-18-14(20)4-2-1-3-9-19-15(21)5-6-16(19)22/h5-6H,1-4,7-13,17H2,(H,18,20)

> <PUBCHEM_IUPAC_INCHIKEY>
BRPNMDKROWMZAK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
-0.3

> <PUBCHEM_EXACT_MASS>
341.19507097

> <PUBCHEM_MOLECULAR_FORMULA>
C16H27N3O5

> <PUBCHEM_MOLECULAR_WEIGHT>
341.40

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=O)N(C1=O)CCCCCC(=O)NCCOCCOCCN

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=O)N(C1=O)CCCCCC(=O)NCCOCCOCCN

> <PUBCHEM_CACTVS_TPSA>
111

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
341.19507097

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$
