123854
  -OEChem-05102422402D

 54 55  0     1  0  0  0  0  0999 V2000
    9.3147   -6.5979    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090    6.5979    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.2269   -3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8968    3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9025   -7.4069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2212    7.4069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9870   -4.5288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1367    4.5288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4669   -4.5288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6569    4.5288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5057   -7.1856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1237   -6.0101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6180    7.1856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    6.0101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4949   -3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6288    3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2269   -4.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8968    4.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7269   -5.7888    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.3968    5.7888    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.7269   -5.7888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3968    5.7888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4949   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6288    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0360   -4.8378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0878    4.8378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4949   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6288    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4179   -4.8378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7058    4.8378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3609   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7628    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3609   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7628    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3393   -5.6918    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7844    5.6918    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1205   -5.9178    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7917   -6.4054    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0033    5.9178    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3320    6.4054    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1055   -0.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7069    0.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0183    0.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4168   -0.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8843   -1.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2828   -1.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2394    1.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8409    1.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9715   -1.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5730   -1.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1523    1.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5508    1.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6503   -7.9733    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4734    7.9733    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 11  2  0  0  0  0
  1 12  2  0  0  0  0
  1 19  1  0  0  0  0
  2  6  1  0  0  0  0
  2 13  2  0  0  0  0
  2 14  2  0  0  0  0
  2 20  1  0  0  0  0
  3 17  1  0  0  0  0
  3 33  1  0  0  0  0
  4 18  1  0  0  0  0
  4 34  1  0  0  0  0
  5 53  1  0  0  0  0
  6 54  1  0  0  0  0
  7 25  2  0  0  0  0
  8 26  2  0  0  0  0
  9 29  2  0  0  0  0
 10 30  2  0  0  0  0
 15 33  2  0  0  0  0
 16 34  2  0  0  0  0
 17 25  1  0  0  0  0
 17 29  1  0  0  0  0
 18 26  1  0  0  0  0
 18 30  1  0  0  0  0
 19 21  1  0  0  0  0
 19 25  1  0  0  0  0
 19 35  1  0  0  0  0
 20 22  1  0  0  0  0
 20 26  1  0  0  0  0
 20 36  1  0  0  0  0
 21 29  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
 22 30  1  0  0  0  0
 22 39  1  0  0  0  0
 22 40  1  0  0  0  0
 23 24  1  0  0  0  0
 23 27  1  0  0  0  0
 23 41  1  0  0  0  0
 23 42  1  0  0  0  0
 24 28  1  0  0  0  0
 24 43  1  0  0  0  0
 24 44  1  0  0  0  0
 27 31  1  0  0  0  0
 27 45  1  0  0  0  0
 27 46  1  0  0  0  0
 28 32  1  0  0  0  0
 28 47  1  0  0  0  0
 28 48  1  0  0  0  0
 31 33  1  0  0  0  0
 31 49  1  0  0  0  0
 31 50  1  0  0  0  0
 32 34  1  0  0  0  0
 32 51  1  0  0  0  0
 32 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
123854

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1010

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
14

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
13

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7PABgAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAAAAAAAAAAHgQECAAACACFwACACAIQAIIIAAGQGHBAAAAAAAAgAAEAAAAAABIAgAAEAAAEBCCAAAGNyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[8-(2,5-dioxo-3-sulfo-pyrrolidin-1-yl)oxy-8-oxo-octanoyl]oxy-2,5-dioxo-pyrrolidine-3-sulfonic acid

> <PUBCHEM_IUPAC_CAS_NAME>
1-[8-[(2,5-dioxo-3-sulfo-1-pyrrolidinyl)oxy]-1,8-dioxooctoxy]-2,5-dioxo-3-pyrrolidinesulfonic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-[8-(2,5-dioxo-3-sulfopyrrolidin-1-yl)oxy-8-oxooctanoyl]oxy-2,5-dioxopyrrolidine-3-sulfonic acid

> <PUBCHEM_IUPAC_NAME>
1-[8-(2,5-dioxo-3-sulfopyrrolidin-1-yl)oxy-8-oxooctanoyl]oxy-2,5-dioxopyrrolidine-3-sulfonic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[8-[2,5-bis(oxidanylidene)-3-sulfo-pyrrolidin-1-yl]oxy-8-oxidanylidene-octanoyl]oxy-2,5-bis(oxidanylidene)pyrrolidine-3-sulfonic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[8-(2,5-diketo-3-sulfo-pyrrolidino)oxy-8-keto-octanoyl]oxy-2,5-diketo-pyrrolidine-3-sulfonic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H20N2O14S2/c19-11-7-9(33(25,26)27)15(23)17(11)31-13(21)5-3-1-2-4-6-14(22)32-18-12(20)8-10(16(18)24)34(28,29)30/h9-10H,1-8H2,(H,25,26,27)(H,28,29,30)

> <PUBCHEM_IUPAC_INCHIKEY>
VYLDEYYOISNGST-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-1

> <PUBCHEM_EXACT_MASS>
528.03559566

> <PUBCHEM_MOLECULAR_FORMULA>
C16H20N2O14S2

> <PUBCHEM_MOLECULAR_WEIGHT>
528.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C(C(=O)N(C1=O)OC(=O)CCCCCCC(=O)ON2C(=O)CC(C2=O)S(=O)(=O)O)S(=O)(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1C(C(=O)N(C1=O)OC(=O)CCCCCCC(=O)ON2C(=O)CC(C2=O)S(=O)(=O)O)S(=O)(=O)O

> <PUBCHEM_CACTVS_TPSA>
253

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
528.03559566

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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

> <PUBCHEM_BONDANNOTATIONS>
19  1  3
20  2  3

$$$$