733846
  -OEChem-02040816002D

 44 45  0     0  0  0  0  0  0999 V2000
    2.9230    1.2071    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.3807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2353    1.5672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7000   -0.0801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -0.3807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -2.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -3.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    0.6193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5411    1.2071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2321    2.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2321    2.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6443    2.9672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4921    0.8981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0510    3.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1863    1.2582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9295    1.9273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.5707    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -2.4884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -1.7981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7879   -1.7981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -2.4884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -3.9633    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -3.2730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -3.2730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7879   -3.9633    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -4.3556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -4.3556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.6907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5965    2.6597    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2136    2.5212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1303    3.3139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6174    3.6285    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4846    4.1329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3032    4.4471    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6749    0.8765    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8953    0.7108    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3443    1.4666    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3902    2.3422    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5146    2.3881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 15  1  0  0  0  0
  2 12  2  0  0  0  0
  3 18  1  0  0  0  0
  3 20  1  0  0  0  0
  4 18  2  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 33  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 10  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 11  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 11  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 13 14  2  0  0  0  0
 14 16  1  0  0  0  0
 14 18  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 34  1  0  0  0  0
 17 19  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
 20 21  1  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
733846

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
369

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MABAAAAAAAAAAAAAAAAAASAAAAAwAAAAAAAAAAABgAAAHgQQAAAADQCh2AIyiYLABAiMAiHSWACDAIBlCBlAiBkATMgIJjrgtZmGEYhm1AHo6ceYyACOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
ethyl 2-(cyclohexanecarbonylamino)-5-ethyl-thiophene-3-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
2-[(cyclohexyl-oxomethyl)amino]-5-ethyl-3-thiophenecarboxylic acid ethyl ester

> <PUBCHEM_IUPAC_NAME>
ethyl 2-(cyclohexanecarbonylamino)-5-ethylthiophene-3-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethyl 2-(cyclohexylcarbonylamino)-5-ethyl-thiophene-3-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(cyclohexanecarbonylamino)-5-ethyl-thiophene-3-carboxylic acid ethyl ester

> <PUBCHEM_NIST_INCHI>
InChI=1/C16H23NO3S/c1-3-12-10-13(16(19)20-4-2)15(21-12)17-14(18)11-8-6-5-7-9-11/h10-11H,3-9H2,1-2H3,(H,17,18)/f/h17H

> <PUBCHEM_CACTVS_XLOGP>
3.4

> <PUBCHEM_EXACT_MASS>
309.139864

> <PUBCHEM_MOLECULAR_FORMULA>
C16H23NO3S

> <PUBCHEM_MOLECULAR_WEIGHT>
309.42372

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1=CC(=C(S1)NC(=O)C2CCCCC2)C(=O)OCC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC1=CC(=C(S1)NC(=O)C2CCCCC2)C(=O)OCC

> <PUBCHEM_CACTVS_TPSA>
55.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
309.139864

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
4

> <PUBCHEM_SUBSTANCE_ID>
9309630

> <PUBCHEM_SUBSTANCE_VERSION>
2

> <PUBCHEM_EXT_DATASOURCE_NAME>
DiscoveryGate

> <PUBCHEM_EXT_DATASOURCE_REGID>
733846

> <PUBCHEM_XREF_EXT_ID>
733846

> <PUBCHEM_EXT_DATASOURCE_URL>
https://www.discoverygate.com

> <PUBCHEM_EXT_SUBSTANCE_URL>
https://www.discoverygate.com/interlink/search?KeyName=EXTREG&KeyValue=733846&Database=INDEX&Source=PUBCHEM

> <PUBCHEM_CID_ASSOCIATIONS>
733846  1

> <PUBCHEM_BONDANNOTATIONS>
1  13  8
1  15  8
13  14  8
14  16  8
15  16  8

$$$$