44144198
  -OEChem-05092406372D

 51 55  0     0  0  0  0  0  0999 V2000
    7.1115   -2.5193    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.6115   -3.3853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6115   -3.3853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1115    0.4807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9882    1.0052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4869    2.1390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5814   -2.5435    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7201    1.0253    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6663   -2.1402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0000   -2.8860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4455   -2.0401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2455   -2.0193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3515   -2.5540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2455   -1.0193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9775   -2.0193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3515   -0.4846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1115   -0.5193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8715   -0.4846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8715   -2.5540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7775   -0.9985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7775   -2.0401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8599    0.5153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7085    2.0252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5687    2.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6617    3.5308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6374    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1474    2.8899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9742   -1.6021    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1633   -1.7778    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5479   -4.1547    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1007   -3.5360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5834   -2.4268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4998   -3.2523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9379   -4.0044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6972   -4.3390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3587   -3.1739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9097   -0.6864    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3587    0.1353    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8643   -3.1739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3133   -0.6864    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3133   -2.3522    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2606    0.7215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4898    2.6053    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0992    1.9105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1962    3.9404    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8830    4.3193    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7647    2.8322    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 14  1  0  0  0  0
  1 17  1  0  0  0  0
  4 21  2  0  0  0  0
  5 26  2  0  0  0  0
  6 28  1  0  0  0  0
  6 31  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
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  8 27  1  0  0  0  0
  8 46  1  0  0  0  0
  9 11  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 12  1  0  0  0  0
 10 34  1  0  0  0  0
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 11 12  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
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 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
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 16 20  1  0  0  0  0
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 17 19  1  0  0  0  0
 17 23  2  0  0  0  0
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 19 21  1  0  0  0  0
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 23 25  1  0  0  0  0
 23 43  1  0  0  0  0
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 24 44  1  0  0  0  0
 25 45  1  0  0  0  0
 27 28  1  0  0  0  0
 27 47  1  0  0  0  0
 27 48  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 29 49  1  0  0  0  0
 30 31  2  0  0  0  0
 30 50  1  0  0  0  0
 31 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44144198

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
803

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAAAAAWJAAAA0YIAAAAAAAACR0AAAHgQQAAAADAzh2AYwxYPABEqIAq1S0HDCCAAlKhAIiJmObMgOJjLktbuHOSzkxhH46YedmcKeiAAAgCAUAAAQAAEAQCgAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(2-furylmethyl)-9,10,10-trioxo-6-pyrrolidin-1-yl-thioxanthene-1-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-(2-furanylmethyl)-9,10,10-trioxo-6-(1-pyrrolidinyl)-1-thioxanthenecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(furan-2-ylmethyl)-9,10,10-trioxo-6-pyrrolidin-1-ylthioxanthene-1-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-(furan-2-ylmethyl)-9,10,10-trioxo-6-pyrrolidin-1-ylthioxanthene-1-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(furan-2-ylmethyl)-9,10,10-tris(oxidanylidene)-6-pyrrolidin-1-yl-thioxanthene-1-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(2-furfuryl)-9,10,10-triketo-6-pyrrolidino-thioxanthene-1-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H20N2O5S/c26-22-17-9-8-15(25-10-1-2-11-25)13-20(17)31(28,29)19-7-3-6-18(21(19)22)23(27)24-14-16-5-4-12-30-16/h3-9,12-13H,1-2,10-11,14H2,(H,24,27)

> <PUBCHEM_IUPAC_INCHIKEY>
IZAUNFAEUTXXFR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.7

> <PUBCHEM_EXACT_MASS>
436.10929292

> <PUBCHEM_MOLECULAR_FORMULA>
C23H20N2O5S

> <PUBCHEM_MOLECULAR_WEIGHT>
436.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCN(C1)C2=CC3=C(C=C2)C(=O)C4=C(C=CC=C4S3(=O)=O)C(=O)NCC5=CC=CO5

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCN(C1)C2=CC3=C(C=C2)C(=O)C4=C(C=CC=C4S3(=O)=O)C(=O)NCC5=CC=CO5

> <PUBCHEM_CACTVS_TPSA>
105

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
436.10929292

> <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>
13  15  8
13  18  8
14  15  8
14  16  8
16  20  8
17  19  8
17  23  8
18  20  8
19  22  8
22  24  8
23  25  8
24  25  8
28  29  8
29  30  8
30  31  8
6  28  8
6  31  8

$$$$