52940457
  -OEChem-05112411332D

 56 59  0     0  0  0  0  0  0999 V2000
    3.2163   -1.8807    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2163   -1.8807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2163   -1.8807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9483    2.1193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2733    4.2071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013    6.8807    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.0000    5.8626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2163   -2.8807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2163    2.1193    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9945    5.9672    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.2163   -4.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0823   -5.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3503   -5.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0823   -4.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3503   -4.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0823   -6.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3503   -6.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0823   -3.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3503   -3.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2163   -6.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2163   -0.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3503   -0.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0823   -0.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3503    0.6193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0823    0.6193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2163    1.1193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0823    2.6193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0823    3.6193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8913    4.2071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5823    5.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823    5.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6929   -5.4884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2944   -4.7981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1382   -4.7981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7397   -5.4884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2944   -4.9633    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6929   -4.2730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7397   -4.2730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1382   -4.9633    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2944   -6.9633    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6929   -6.2730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7397   -6.2730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1382   -6.9633    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6929   -3.4884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2944   -2.7981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1382   -2.7981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7397   -3.4884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8178   -7.3556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6148   -7.3556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8133   -0.6907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6192   -0.6907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8133    0.9293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6192    0.9293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6794    2.4293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4810    4.0155    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9467    5.6597    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  8  1  0  0  0  0
  1 21  1  0  0  0  0
  4 27  2  0  0  0  0
  5 28  1  0  0  0  0
  5 31  1  0  0  0  0
  6 10  1  0  0  0  0
  7 10  2  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 54  1  0  0  0  0
 10 31  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 17  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 18  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 19  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 20  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 20  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 50  1  0  0  0  0
 23 25  2  0  0  0  0
 23 51  1  0  0  0  0
 24 26  2  0  0  0  0
 24 52  1  0  0  0  0
 25 26  1  0  0  0  0
 25 53  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 29 55  1  0  0  0  0
 30 31  2  0  0  0  0
 30 56  1  0  0  0  0
M  CHG  2   6  -1  10   1
M  END
> <PUBCHEM_COMPOUND_CID>
52940457

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
753

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAAAAASAAAAA8YIAAAAAAAAABwAAAHgQUQAAADgzB0AQwxYLQREKJAKVSU3LCCBAtIgAoiBnObMoOJjLEtb+POSjk1BHY6Ye8l8IPAAQAAAAAAAAACAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[4-(3-azaspiro[5.5]undecan-3-ylsulfonyl)phenyl]-5-nitro-furan-2-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[4-(3-azaspiro[5.5]undecan-3-ylsulfonyl)phenyl]-5-nitro-2-furancarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[4-(3-azaspiro[5.5]undecan-3-ylsulfonyl)phenyl]-5-nitrofuran-2-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-[4-(3-azaspiro[5.5]undecan-3-ylsulfonyl)phenyl]-5-nitrofuran-2-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[4-(3-azaspiro[5.5]undecan-3-ylsulfonyl)phenyl]-5-nitro-furan-2-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[4-(3-azaspiro[5.5]undecan-3-ylsulfonyl)phenyl]-5-nitro-2-furamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H25N3O6S/c25-20(18-8-9-19(30-18)24(26)27)22-16-4-6-17(7-5-16)31(28,29)23-14-12-21(13-15-23)10-2-1-3-11-21/h4-9H,1-3,10-15H2,(H,22,25)

> <PUBCHEM_IUPAC_INCHIKEY>
IZEYMPOIFOEGMN-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.6

> <PUBCHEM_EXACT_MASS>
447.14640670

> <PUBCHEM_MOLECULAR_FORMULA>
C21H25N3O6S

> <PUBCHEM_MOLECULAR_WEIGHT>
447.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCC2(CC1)CCN(CC2)S(=O)(=O)C3=CC=C(C=C3)NC(=O)C4=CC=C(O4)[N+](=O)[O-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCC2(CC1)CCN(CC2)S(=O)(=O)C3=CC=C(C=C3)NC(=O)C4=CC=C(O4)[N+](=O)[O-]

> <PUBCHEM_CACTVS_TPSA>
134

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
447.14640670

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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

> <PUBCHEM_BONDANNOTATIONS>
21  22  8
21  23  8
22  24  8
23  25  8
24  26  8
25  26  8
28  29  8
29  30  8
30  31  8
5  28  8
5  31  8

$$$$