646158
  -OEChem-05102404082D

 48 51  0     1  0  0  0  0  0999 V2000
   10.1875   -0.2970    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.2024   -0.3583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2024    1.3737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2024    1.3737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7024    0.5077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2902    1.3167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7024   -2.9564    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2024    1.3737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6092    2.2873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2079    1.4782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.9564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.4564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7024    0.5077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2024   -0.3583    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.7024   -1.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7024    0.5077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2413    1.0077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7024    0.5077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2413    0.0077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2902   -0.3013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7024   -1.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2024   -2.0904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9812    2.2678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1875    1.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7711    0.5077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2024   -2.0904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7024   -2.9564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8216    1.4062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1461    1.9773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9736    2.7889    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5913    1.4135    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2079    0.8583    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3268    3.3713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5016    3.4580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7478    3.0228    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103    2.2648    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3924   -0.0292    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5124   -0.8953    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0986   -0.8910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3924   -0.6874    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8224   -2.0904    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5709    2.4594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7896    2.8574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3916    2.0762    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3801    1.9018    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3911    0.5077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5824   -2.0904    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3924   -3.4933    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 25  1  0  0  0  0
  2 14  1  0  0  0  0
  2 18  1  0  0  0  0
  3 13  2  0  0  0  0
  4 18  2  0  0  0  0
  5  8  1  0  0  0  0
  5 13  1  0  0  0  0
  5 37  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 23  1  0  0  0  0
  7 22  1  0  0  0  0
  7 27  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 28  1  0  0  0  0
  9 11  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 12  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 12  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 38  1  0  0  0  0
 15 21  1  0  0  0  0
 15 22  2  0  0  0  0
 16 18  1  0  0  0  0
 16 20  2  0  0  0  0
 17 19  2  0  0  0  0
 17 24  1  0  0  0  0
 19 20  1  0  0  0  0
 20 39  1  0  0  0  0
 21 26  2  0  0  0  0
 21 40  1  0  0  0  0
 22 41  1  0  0  0  0
 23 42  1  0  0  0  0
 23 43  1  0  0  0  0
 23 44  1  0  0  0  0
 24 25  2  0  0  0  0
 24 45  1  0  0  0  0
 25 46  1  0  0  0  0
 26 27  1  0  0  0  0
 26 47  1  0  0  0  0
 27 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
646158

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
555

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAeJEAAAsAAAAAAAWAAAB/gAAHgQQAAAADDzl3ga+ybPMFAisAzX3XAaDoKA3CjBI2L34bNgKJvLgtb2HMQxm1gH46Yec2SOeAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[2-(cyclopentylamino)-2-oxo-1-(3-pyridyl)ethyl] 4-methylthieno[3,2-b]pyrrole-5-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
4-methyl-5-thieno[3,2-b]pyrrolecarboxylic acid [2-(cyclopentylamino)-2-oxo-1-(3-pyridinyl)ethyl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[2-(cyclopentylamino)-2-oxo-1-pyridin-3-ylethyl] 4-methylthieno[3,2-b]pyrrole-5-carboxylate

> <PUBCHEM_IUPAC_NAME>
[2-(cyclopentylamino)-2-oxo-1-pyridin-3-ylethyl] 4-methylthieno[3,2-b]pyrrole-5-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[2-(cyclopentylamino)-2-oxidanylidene-1-pyridin-3-yl-ethyl] 4-methylthieno[3,2-b]pyrrole-5-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-methylthieno[3,2-b]pyrrole-5-carboxylic acid [2-(cyclopentylamino)-2-keto-1-(3-pyridyl)ethyl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H21N3O3S/c1-23-15-8-10-27-17(15)11-16(23)20(25)26-18(13-5-4-9-21-12-13)19(24)22-14-6-2-3-7-14/h4-5,8-12,14,18H,2-3,6-7H2,1H3,(H,22,24)

> <PUBCHEM_IUPAC_INCHIKEY>
IAPDTBGWRYTTBA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.2

> <PUBCHEM_EXACT_MASS>
383.13036271

> <PUBCHEM_MOLECULAR_FORMULA>
C20H21N3O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
383.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1C2=C(C=C1C(=O)OC(C3=CN=CC=C3)C(=O)NC4CCCC4)SC=C2

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1C2=C(C=C1C(=O)OC(C3=CN=CC=C3)C(=O)NC4CCCC4)SC=C2

> <PUBCHEM_CACTVS_TPSA>
102

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
383.13036271

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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  19  8
1  25  8
14  13  3
15  21  8
15  22  8
16  20  8
17  19  8
17  24  8
19  20  8
21  26  8
24  25  8
26  27  8
6  16  8
6  17  8
7  22  8
7  27  8

$$$$