46094815
  -OEChem-05052416462D

 51 52  0     1  0  0  0  0  0999 V2000
    7.0064    0.7461    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6942    0.3859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2294    2.0332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2544    4.4216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9295    2.3338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1974    2.3338    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2852   -1.0140    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8785   -1.9276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6974   -0.2050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4662   -2.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2797   -0.9095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6974   -0.2050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3884    0.7461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1974    1.3338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0595   -3.6501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6473   -4.4591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4374    1.0551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2406   -5.3727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6418   -4.3546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0634    2.8338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0634    3.8338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7431    0.6950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8725    4.4216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5634    5.3727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5634    5.3727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5374   -0.4476    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3645   -1.5809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4478   -2.3736    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9803   -3.0833    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8969   -2.2906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3445   -1.5261    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8963   -0.8447    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2149   -0.2929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3330   -0.7066    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4429   -3.7149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6605    2.6438    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6742   -5.1205    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9884   -5.9391    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8070   -5.6249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7066   -4.9712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2584   -4.2898    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5770   -3.7380    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0342    1.2424    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2546    1.0767    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4621    4.2300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5851    0.4866    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5392   -0.3890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4149   -0.4349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9279    5.8743    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1990    5.8743    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 14  1  0  0  0  0
  2 17  1  0  0  0  0
  2 22  1  0  0  0  0
  3 17  2  0  0  0  0
  4 21  1  0  0  0  0
  4 26  1  0  0  0  0
  5 20  2  0  0  0  0
  6 14  1  0  0  0  0
  6 20  1  0  0  0  0
  6 37  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  1  0  0  0
  7 27  1  0  0  0  0
  8 10  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 12  2  0  0  0  0
 10 15  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 13  1  0  0  0  0
 12 35  1  0  0  0  0
 13 14  2  0  0  0  0
 13 17  1  0  0  0  0
 15 16  2  0  0  0  0
 15 36  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 18 38  1  0  0  0  0
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 18 40  1  0  0  0  0
 19 41  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 23  2  0  0  0  0
 22 24  1  0  0  0  0
 22 44  1  0  0  0  0
 22 45  1  0  0  0  0
 23 25  1  0  0  0  0
 23 46  1  0  0  0  0
 24 47  1  0  0  0  0
 24 48  1  0  0  0  0
 24 49  1  0  0  0  0
 25 26  2  0  0  0  0
 25 50  1  0  0  0  0
 26 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
46094815

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
518

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OABAAAAAAAAAAAAAAAAAASJAAAAAAAAAAAAAAAAB4AAAHgQQAAAADQSh2AIyjYLABEiMAqnS2AKDCIBlKBlIiBnGTMgOJjrktb+HGajmxBH46ceY3/KOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
ethyl 5-[(1S)-1,5-dimethylhex-4-enyl]-2-(furan-2-carbonylamino)thiophene-3-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
2-[[2-furanyl(oxo)methyl]amino]-5-[(2S)-6-methylhept-5-en-2-yl]-3-thiophenecarboxylic acid ethyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
ethyl 2-(furan-2-carbonylamino)-5-[(2<I>S</I>)-6-methylhept-5-en-2-yl]thiophene-3-carboxylate

> <PUBCHEM_IUPAC_NAME>
ethyl 2-(furan-2-carbonylamino)-5-[(2S)-6-methylhept-5-en-2-yl]thiophene-3-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethyl 2-(furan-2-ylcarbonylamino)-5-[(2S)-6-methylhept-5-en-2-yl]thiophene-3-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-[(1S)-1,5-dimethylhex-4-enyl]-2-(2-furoylamino)thiophene-3-carboxylic acid ethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H25NO4S/c1-5-24-20(23)15-12-17(14(4)9-6-8-13(2)3)26-19(15)21-18(22)16-10-7-11-25-16/h7-8,10-12,14H,5-6,9H2,1-4H3,(H,21,22)/t14-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
KRRAUQWXDGQTCQ-AWEZNQCLSA-N

> <PUBCHEM_XLOGP3_AA>
5.9

> <PUBCHEM_EXACT_MASS>
375.15042945

> <PUBCHEM_MOLECULAR_FORMULA>
C20H25NO4S

> <PUBCHEM_MOLECULAR_WEIGHT>
375.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(=O)C1=C(SC(=C1)C(C)CCC=C(C)C)NC(=O)C2=CC=CO2

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(=O)C1=C(SC(=C1)[C@@H](C)CCC=C(C)C)NC(=O)C2=CC=CO2

> <PUBCHEM_CACTVS_TPSA>
96.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
375.15042945

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
1  14  8
1  9  8
12  13  8
13  14  8
21  23  8
23  25  8
25  26  8
4  21  8
4  26  8
7  11  5
9  12  8

$$$$