3145896
  -OEChem-05122423032D

 54 56  0     1  0  0  0  0  0999 V2000
    5.3500    2.2205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9481   -0.2794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3794    1.7150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6179   -0.7795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0820   -1.7795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.9410    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.5823    3.6455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9945    2.8365    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.9480    1.7205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2160    0.7205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3500    0.2205    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.3500   -2.7795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0820    2.2205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9480    0.7205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3500   -0.7795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2160    1.7205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0820    0.2205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4839   -2.2795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2160   -2.2795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4839   -1.2795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2160   -1.2795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4480    2.5865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9480    1.7205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4839    0.7205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8500   -3.6455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8500   -3.6455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5704    0.3138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9013    1.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013    1.9230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2160    0.1005    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3500    0.8405    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4805    2.6955    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6835    2.6955    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1601    0.1379    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5586    0.8282    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8734   -2.1718    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2719   -2.8621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4280   -2.8621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8266   -2.1718    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9850    2.2765    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7580    3.1235    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9111    2.8965    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9480    1.1005    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5680    1.7205    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9480    2.3405    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3130   -3.3355    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5400   -4.1824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3869   -3.9555    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3130   -3.9555    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1600   -4.1824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3869   -3.3355    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4415   -0.2927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0810   -1.0895    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2846    0.9921    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  2 17  2  0  0  0  0
  3 24  1  0  0  0  0
  3 29  1  0  0  0  0
  4 20  1  0  0  0  0
  4 53  1  0  0  0  0
  5 21  2  0  0  0  0
  6  8  1  0  0  0  0
  7  8  2  0  0  0  0
  8 29  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 11  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 30  1  0  0  0  0
 11 15  1  0  0  0  0
 11 24  1  0  0  0  0
 11 31  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 16  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 17  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 20  2  0  0  0  0
 15 21  1  0  0  0  0
 18 20  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 19 21  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
 22 40  1  0  0  0  0
 22 41  1  0  0  0  0
 22 42  1  0  0  0  0
 23 43  1  0  0  0  0
 23 44  1  0  0  0  0
 23 45  1  0  0  0  0
 24 27  2  0  0  0  0
 25 46  1  0  0  0  0
 25 47  1  0  0  0  0
 25 48  1  0  0  0  0
 26 49  1  0  0  0  0
 26 50  1  0  0  0  0
 26 51  1  0  0  0  0
 27 28  1  0  0  0  0
 27 52  1  0  0  0  0
 28 29  2  0  0  0  0
 28 54  1  0  0  0  0
M  CHG  2   6  -1   8   1
M  END
> <PUBCHEM_COMPOUND_CID>
3145896

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
769

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OAAAAAAAAAAAAAAAAAAAASAAAAAwQAAAAAAAAAABgAAAHgAECAAADwSBkAAyhIAQRkCJAqFSUwCCCAAsIgAoiAEGbMoMJjKMtZuKWSDkwBEI6Ye/zvCvgAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[(2-hydroxy-4,4-dimethyl-6-oxo-cyclohexen-1-yl)-(5-nitro-2-furyl)methyl]-5,5-dimethyl-cyclohexane-1,3-dione

> <PUBCHEM_IUPAC_CAS_NAME>
2-[(2-hydroxy-4,4-dimethyl-6-oxo-1-cyclohexenyl)-(5-nitro-2-furanyl)methyl]-5,5-dimethylcyclohexane-1,3-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-(5-nitrofuran-2-yl)methyl]-5,5-dimethylcyclohexane-1,3-dione

> <PUBCHEM_IUPAC_NAME>
2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-(5-nitrofuran-2-yl)methyl]-5,5-dimethylcyclohexane-1,3-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[(4,4-dimethyl-2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)-(5-nitrofuran-2-yl)methyl]-5,5-dimethyl-cyclohexane-1,3-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[(2-hydroxy-6-keto-4,4-dimethyl-cyclohexen-1-yl)-(5-nitro-2-furyl)methyl]-5,5-dimethyl-cyclohexane-1,3-quinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H25NO7/c1-20(2)7-11(23)17(12(24)8-20)19(15-5-6-16(29-15)22(27)28)18-13(25)9-21(3,4)10-14(18)26/h5-6,17,19,25H,7-10H2,1-4H3

> <PUBCHEM_IUPAC_INCHIKEY>
ZTQOCHAOTLVTKI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.7

> <PUBCHEM_EXACT_MASS>
403.16310214

> <PUBCHEM_MOLECULAR_FORMULA>
C21H25NO7

> <PUBCHEM_MOLECULAR_WEIGHT>
403.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(CC(=O)C(C(=O)C1)C(C2=CC=C(O2)[N+](=O)[O-])C3=C(CC(CC3=O)(C)C)O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1(CC(=O)C(C(=O)C1)C(C2=CC=C(O2)[N+](=O)[O-])C3=C(CC(CC3=O)(C)C)O)C

> <PUBCHEM_CACTVS_TPSA>
130

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
403.16310214

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
11  24  3
24  27  8
27  28  8
28  29  8
3  24  8
3  29  8

$$$$