44146977
  -OEChem-05042418102D

 73 73  0     1  0  0  0  0  0999 V2000
    6.9282    3.9750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641    1.9750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2942    6.3410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2320    1.1089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    3.9750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3301    3.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5263   13.9610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   12.4610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641    9.8410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3301    8.3410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   12.9610    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320   13.4610    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.4750    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1962    1.9750    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.9282    1.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    0.9749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9282    0.9749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3301    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942    5.4750    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.7320    1.9750    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.9282    4.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7942    5.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7321    1.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   13.4610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3301   12.9610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   12.9610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641   13.4610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9282   13.4610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   12.9610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6603   13.4610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660   12.9610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    9.8410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3301    9.3410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.3410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991    2.7849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    2.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5388    1.8673    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1403    2.5576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5856    1.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9841    0.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1403    0.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5388    1.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6636    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4607    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3558    5.9134    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1705    1.5365    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7162    5.5576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3176    4.8673    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9966    2.9499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1996    2.9499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9019    4.8644    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3768    5.6870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6244    2.5855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1494    1.7629    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5947   13.9359    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7976   13.9359    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9316   12.4860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7287   12.4860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6636   12.4860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4607   12.4860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8626   13.9359    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0656   13.9359    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3267   13.9359    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5297   13.9359    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1996   12.4860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9966   12.4860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   10.4610    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.7210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991    9.6510    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9272    9.5310    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 23  1  0  0  0  0
  2 20  1  0  0  0  0
  2 24  1  0  0  0  0
  3 21  1  0  0  0  0
  3 25  1  0  0  0  0
  4 22  1  0  0  0  0
  4 26  1  0  0  0  0
  5 19  2  0  0  0  0
  6 20  2  0  0  0  0
  7 33  2  0  0  0  0
  8 34  2  0  0  0  0
  9 36  1  0  0  0  0
  9 73  1  0  0  0  0
 10 36  2  0  0  0  0
 11 31  1  0  0  0  0
 11 33  2  0  0  0  0
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 13 19  1  0  0  0  0
 13 38  1  0  0  0  0
 14 16  1  0  0  0  0
 14 20  1  0  0  0  0
 14 39  1  0  0  0  0
 15 17  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
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 16 42  1  0  0  0  0
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 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
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 21 48  1  0  0  0  0
 22 24  1  0  0  0  0
 22 26  1  0  0  0  0
 22 49  1  0  0  0  0
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 23 51  1  0  0  0  0
 24 52  1  0  0  0  0
 24 53  1  0  0  0  0
 25 54  1  0  0  0  0
 25 55  1  0  0  0  0
 26 56  1  0  0  0  0
 26 57  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 58  1  0  0  0  0
 27 59  1  0  0  0  0
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 28 60  1  0  0  0  0
 28 61  1  0  0  0  0
 29 31  1  0  0  0  0
 29 62  1  0  0  0  0
 29 63  1  0  0  0  0
 30 32  1  0  0  0  0
 30 64  1  0  0  0  0
 30 65  1  0  0  0  0
 31 66  1  0  0  0  0
 31 67  1  0  0  0  0
 32 68  1  0  0  0  0
 32 69  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
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 37 71  1  0  0  0  0
 37 72  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44146977

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
571

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
12

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
16

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7PAAAAAAAAAAAAAAAEiQAAAAAAAAwAAAAAAAAAAAAAAAAHgAACAAADRThgAYACAIABgCoACDSHAAAAAAAAAAIAAEAAEABBBIAgAACAAAFAAACEIHbyKCOgAAAAAAAAAAAAAAAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
acrylic acid;bis(oxiran-2-ylmethyl) cyclohexane-1,2-dicarboxylate;1,6-diisocyanatohexane

> <PUBCHEM_IUPAC_CAS_NAME>
cyclohexane-1,2-dicarboxylic acid bis(2-oxiranylmethyl) ester;1,6-diisocyanatohexane;2-propenoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
bis(oxiran-2-ylmethyl) cyclohexane-1,2-dicarboxylate;1,6-diisocyanatohexane;prop-2-enoic acid

> <PUBCHEM_IUPAC_NAME>
bis(oxiran-2-ylmethyl) cyclohexane-1,2-dicarboxylate;1,6-diisocyanatohexane;prop-2-enoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
bis(oxiran-2-ylmethyl) cyclohexane-1,2-dicarboxylate;1,6-diisocyanatohexane;prop-2-enoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acrylic acid;cyclohexane-1,2-dicarboxylic acid diglycidyl ester;1,6-diisocyanatohexane

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H20O6.C8H12N2O2.C3H4O2/c15-13(19-7-9-5-17-9)11-3-1-2-4-12(11)14(16)20-8-10-6-18-10;11-7-9-5-3-1-2-4-6-10-8-12;1-2-3(4)5/h9-12H,1-8H2;1-6H2;2H,1H2,(H,4,5)

> <PUBCHEM_IUPAC_INCHIKEY>
RGVDRHLLGAKBCI-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
524.23699535

> <PUBCHEM_MOLECULAR_FORMULA>
C25H36N2O10

> <PUBCHEM_MOLECULAR_WEIGHT>
524.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
C=CC(=O)O.C1CCC(C(C1)C(=O)OCC2CO2)C(=O)OCC3CO3.C(CCCN=C=O)CCN=C=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C=CC(=O)O.C1CCC(C(C1)C(=O)OCC2CO2)C(=O)OCC3CO3.C(CCCN=C=O)CCN=C=O

> <PUBCHEM_CACTVS_TPSA>
174

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
524.23699535

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
37

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
3

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
13  19  3
14  20  3
21  23  3
22  24  3

$$$$