70038347
  -OEChem-04232419222D

 36 38  0     0  0  0  0  0  0999 V2000
    4.2147    4.7942    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2733    0.2935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.9491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9483   -4.7942    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.2163   -4.7942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013    2.9672    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0823   -4.2942    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.8135    3.7762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3958    3.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2202    4.6897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8025    3.9852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9945    2.0536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823    1.2446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0823   -0.2942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5823    1.2446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8913    0.2935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0823   -1.2942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2163   -1.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9483   -1.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2163   -2.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9483   -2.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0823   -3.2942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2995    4.1229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3828    3.3302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3525    2.4532    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9974    2.9217    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2635    5.3082    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6186    4.8397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3165    3.6385    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2332    4.4312    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9467    1.7462    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4810    0.1019    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6794   -1.4842    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4853   -1.4842    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6794   -3.1042    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4853   -3.1042    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3 12  2  0  0  0  0
  4  7  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 11  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 13  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 15 31  1  0  0  0  0
 16 32  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 33  1  0  0  0  0
 19 21  2  0  0  0  0
 19 34  1  0  0  0  0
 20 22  2  0  0  0  0
 20 35  1  0  0  0  0
 21 22  1  0  0  0  0
 21 36  1  0  0  0  0
M  CHG  2   4  -1   7   1
M  END
> <PUBCHEM_COMPOUND_CID>
70038347

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
414

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzOABAAAAAAAAAAAAAAAAAASAAAAA8QAAAAAAAAAABwAAAHgQEAAAADAzF2ASwxIMQREiJAqVSUwKCCAAkIhAoiAHObMoOJjKEtb+HOSjkxhG46YeY3/P+CAAAAAAAAAAQAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[5-(4-nitrophenyl)-2-furyl]-thiomorpholino-methanone

> <PUBCHEM_IUPAC_CAS_NAME>
[5-(4-nitrophenyl)-2-furanyl]-thiomorpholin-4-ylmethanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
[5-(4-nitrophenyl)furan-2-yl]-thiomorpholin-4-ylmethanone

> <PUBCHEM_IUPAC_NAME>
[5-(4-nitrophenyl)furan-2-yl]-thiomorpholin-4-ylmethanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[5-(4-nitrophenyl)furan-2-yl]-thiomorpholin-4-yl-methanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[5-(4-nitrophenyl)-2-furyl]-thiomorpholino-methanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H14N2O4S/c18-15(16-7-9-22-10-8-16)14-6-5-13(21-14)11-1-3-12(4-2-11)17(19)20/h1-6H,7-10H2

> <PUBCHEM_IUPAC_INCHIKEY>
HIANSJNVLCVJBM-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.7

> <PUBCHEM_EXACT_MASS>
318.06742811

> <PUBCHEM_MOLECULAR_FORMULA>
C15H14N2O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
318.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CSCCN1C(=O)C2=CC=C(O2)C3=CC=C(C=C3)[N+](=O)[O-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CSCCN1C(=O)C2=CC=C(O2)C3=CC=C(C=C3)[N+](=O)[O-]

> <PUBCHEM_CACTVS_TPSA>
105

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
318.06742811

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
13  15  8
14  16  8
15  16  8
17  18  8
17  19  8
18  20  8
19  21  8
2  13  8
2  14  8
20  22  8
21  22  8

$$$$