125175
  -OEChem-08092309332D

 42 44  0     0  0  0  0  0  0999 V2000
    5.3147    2.0624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827    2.0624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4612   -1.5527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2213   -4.6012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0748    3.3412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5546    3.3412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827   -2.9376    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147    3.0624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487   -1.4376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827   -0.9376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147   -0.9376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487    0.5624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827    0.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147    0.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487   -2.4376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487    1.5624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6691   -2.5309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4782   -3.9321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.2740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -4.1400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8147    4.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8147    4.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1237    3.6502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5057    3.6502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9118   -1.7476    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9721   -0.8299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3706   -1.5202    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5268   -1.5202    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9253   -0.8299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9118    0.8724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3706    0.6450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9721   -0.0453    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9253   -0.0453    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5268    0.6450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6608   -3.0202    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0593   -2.3299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834   -3.2092    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2478   -4.7064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4212    4.7302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7499    5.2178    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8795    5.2178    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2083    4.7302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 16  1  0  0  0  0
  2 16  2  0  0  0  0
  3 17  2  0  0  0  0
  4 18  2  0  0  0  0
  5 23  2  0  0  0  0
  6 24  2  0  0  0  0
  7 15  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 15  1  0  0  0  0
  9 25  1  0  0  0  0
 10 13  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 14  1  0  0  0  0
 11 28  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 16  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  2  0  0  0  0
 19 37  1  0  0  0  0
 20 38  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
 22 24  1  0  0  0  0
 22 41  1  0  0  0  0
 22 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
125175

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
599

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAAWIAAAAwAAAAAAAAAAAAAAAAHgAEAAAADQDBgAQACAMQAACIACHSGACAAAAAAAAoCAEIAEAAABIAgAAEAAAEBiCAAYGdyDCOAAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2,5-dioxopyrrolidin-1-yl) 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
4-[(2,5-dioxo-1-pyrrolyl)methyl]-1-cyclohexanecarboxylic acid (2,5-dioxo-1-pyrrolidinyl) ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2,5-dioxopyrrolidin-1-yl) 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate

> <PUBCHEM_IUPAC_NAME>
(2,5-dioxopyrrolidin-1-yl) 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[2,5-bis(oxidanylidene)pyrrolidin-1-yl] 4-[[2,5-bis(oxidanylidene)pyrrol-1-yl]methyl]cyclohexane-1-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-(maleimidomethyl)cyclohexanecarboxylic acid succinimido ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H18N2O6/c19-12-5-6-13(20)17(12)9-10-1-3-11(4-2-10)16(23)24-18-14(21)7-8-15(18)22/h5-6,10-11H,1-4,7-9H2

> <PUBCHEM_IUPAC_INCHIKEY>
JJAHTWIKCUJRDK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-0.1

> <PUBCHEM_EXACT_MASS>
334.11648630

> <PUBCHEM_MOLECULAR_FORMULA>
C16H18N2O6

> <PUBCHEM_MOLECULAR_WEIGHT>
334.32

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CC(CCC1CN2C(=O)C=CC2=O)C(=O)ON3C(=O)CCC3=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CC(CCC1CN2C(=O)C=CC2=O)C(=O)ON3C(=O)CCC3=O

> <PUBCHEM_CACTVS_TPSA>
101

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
334.11648630

> <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

$$$$
