59805478
  -OEChem-04242409462D

 26 26  0     0  0  0  0  0  0999 V2000
    6.0010    0.8856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2410    2.1644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7611    2.1644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.8856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.8856    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5010    3.4244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5010    3.4244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1920    2.4734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8100    2.4734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.6144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.6144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -3.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5658    4.0410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946    3.5533    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1075    3.5533    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4362    4.0410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3471   -1.1970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7456   -0.5068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0569   -0.5318    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6584   -1.2221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4810   -2.6970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8796   -2.0068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.4244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 12  1  0  0  0  0
  2  8  2  0  0  0  0
  3  9  2  0  0  0  0
  4 12  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7  9  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 13  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 15  3  0  0  0  0
 15 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
59805478

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
323

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByOAAAAAAAAAAAAAAAAAAAAWAAAAAAAAAAAAAAAAAAAAAAHgAEAAAACACBgAAACAIQAABIGAGQGAgAAAAAAAAgAAEAAAAAABIAgAAEAAAEBCCAAACNAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2,5-dioxopyrrolidin-1-yl) hex-5-ynoate

> <PUBCHEM_IUPAC_CAS_NAME>
5-hexynoic acid (2,5-dioxo-1-pyrrolidinyl) ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2,5-dioxopyrrolidin-1-yl) hex-5-ynoate

> <PUBCHEM_IUPAC_NAME>
(2,5-dioxopyrrolidin-1-yl) hex-5-ynoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[2,5-bis(oxidanylidene)pyrrolidin-1-yl] hex-5-ynoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
hex-5-ynoic acid succinimido ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H11NO4/c1-2-3-4-5-10(14)15-11-8(12)6-7-9(11)13/h1H,3-7H2

> <PUBCHEM_IUPAC_INCHIKEY>
CXSSWEBEHUYETJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.1

> <PUBCHEM_EXACT_MASS>
209.06880783

> <PUBCHEM_MOLECULAR_FORMULA>
C10H11NO4

> <PUBCHEM_MOLECULAR_WEIGHT>
209.20

> <PUBCHEM_OPENEYE_CAN_SMILES>
C#CCCCC(=O)ON1C(=O)CCC1=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C#CCCCC(=O)ON1C(=O)CCC1=O

> <PUBCHEM_CACTVS_TPSA>
63.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
209.06880783

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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

$$$$
