2998797
  -OEChem-04262412192D

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    5.5896    4.4293    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4782   -4.8092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5310   -0.0714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7175    1.7557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3163    2.7738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487   -2.3147    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827   -3.8147    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.6691   -3.4080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487   -3.3147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.1511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -5.0171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2577   -1.7269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6397   -1.7269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9487   -0.7759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2088   -2.0359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6886   -2.0359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5365    0.0332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1297    0.9467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3108    2.6693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8986    3.4783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8986    3.4783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2076    4.4293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4864    2.6693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3986    5.0171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1026   -4.1524    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9791   -2.8710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1675   -3.0435    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6608   -3.8973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0593   -3.2070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5851   -3.6904    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4984   -4.5155    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9336   -5.2693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6916   -5.6068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5843   -0.2743    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0172   -2.6256    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7984   -2.2275    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4004   -1.4463    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4970   -1.4463    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0990   -2.2275    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8802   -2.6256    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6991    1.3927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6158    0.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7973    4.6209    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9848    2.3048    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8508    2.1677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9880    3.0337    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3986    5.6371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  1 25  1  0  0  0  0
  2  7  1  0  0  0  0
  2 11  1  0  0  0  0
  3 18  2  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5 20  2  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 26  1  0  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 11  1  0  0  0  0
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 16 36  1  0  0  0  0
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 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 19  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  2  0  0  0  0
 23 44  1  0  0  0  0
 24 45  1  0  0  0  0
 24 46  1  0  0  0  0
 24 47  1  0  0  0  0
 25 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2998797

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
500

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OABAAAAAAAAAAAAAAAAAAWJEgAAAAAAAAAAAAAAB4AAAHgQAAAAADBzl3gayiZMMFAisA6TyTAKDgKAlCjBI2Dl4bNgKJvrgtZ2HEYhkwAH46ce8UAMOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[2-[2,5-dimethyl-1-(tetrahydrofuran-2-ylmethyl)pyrrol-3-yl]-2-oxo-ethyl] 3-methylthiophene-2-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
3-methyl-2-thiophenecarboxylic acid [2-[2,5-dimethyl-1-(2-oxolanylmethyl)-3-pyrrolyl]-2-oxoethyl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 3-methylthiophene-2-carboxylate

> <PUBCHEM_IUPAC_NAME>
[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 3-methylthiophene-2-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxidanylidene-ethyl] 3-methylthiophene-2-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-methylthiophene-2-carboxylic acid [2-[2,5-dimethyl-1-(tetrahydrofurfuryl)pyrrol-3-yl]-2-keto-ethyl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H23NO4S/c1-12-6-8-25-18(12)19(22)24-11-17(21)16-9-13(2)20(14(16)3)10-15-5-4-7-23-15/h6,8-9,15H,4-5,7,10-11H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
UODDFWFUXUXYDW-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.4

> <PUBCHEM_EXACT_MASS>
361.13477939

> <PUBCHEM_MOLECULAR_FORMULA>
C19H23NO4S

> <PUBCHEM_MOLECULAR_WEIGHT>
361.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(SC=C1)C(=O)OCC(=O)C2=C(N(C(=C2)C)CC3CCCO3)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(SC=C1)C(=O)OCC(=O)C2=C(N(C(=C2)C)CC3CCCO3)C

> <PUBCHEM_CACTVS_TPSA>
85.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
361.13477939

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
1  21  8
1  25  8
12  14  8
13  15  8
14  15  8
21  22  8
22  23  8
23  25  8
6  12  8
6  13  8
7  9  3

$$$$