19653872
  -OEChem-04182423562D

 53 55  0     0  0  0  0  0  0999 V2000
    6.8590    0.2852    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.9360   -1.3026    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1590   -0.0154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6237   -1.6627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9930    1.7852    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1270    0.2852    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9930    3.7852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1270    3.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8590    3.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1270    2.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8590    2.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9930    4.7852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9930    0.7852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1270   -0.7148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3179   -1.3026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6270   -2.2536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6270   -2.2536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0392   -3.0626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3669   -0.9936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2147   -3.0626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0446   -2.9581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4459   -3.9762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4569   -3.7671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8581   -4.7852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8636   -4.6807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2079    0.2936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.2718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5299    4.0952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9149    3.8678    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5164    3.1776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4696    3.1776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0711    3.8678    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5164    2.3929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9149    1.7026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0711    1.7026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4696    2.3929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6130    4.7852    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9930    5.4052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3730    4.7852    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5900    0.5952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7132   -3.4271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5792   -3.5642    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7163   -2.6982    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7925   -2.3917    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0625   -4.0410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8403   -3.7023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1103   -5.3516    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4992   -5.1823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5883    0.2720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1216   -0.3204    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6064    1.4007    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8711    1.8782    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3936    1.1428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 14  1  0  0  0  0
  2 17  1  0  0  0  0
  3 19  1  0  0  0  0
  3 26  1  0  0  0  0
  4 19  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 13  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 40  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  7 28  1  0  0  0  0
  8 10  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 11  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 19  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  2  0  0  0  0
 18 22  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
 20 43  1  0  0  0  0
 21 23  1  0  0  0  0
 21 44  1  0  0  0  0
 22 24  2  0  0  0  0
 22 45  1  0  0  0  0
 23 25  2  0  0  0  0
 23 46  1  0  0  0  0
 24 25  1  0  0  0  0
 24 47  1  0  0  0  0
 25 48  1  0  0  0  0
 26 27  1  0  0  0  0
 26 49  1  0  0  0  0
 26 50  1  0  0  0  0
 27 51  1  0  0  0  0
 27 52  1  0  0  0  0
 27 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
19653872

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
516

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABgAAAAAAAAAAAAAAAAASAAAAA8QAAAAAAAAAABwAAAHgQQAAAADQDh2AYziYPABAiMAiDSSACDAIBlCBkIiBEITMiIJjrgtZmGMYhuwAPo6WeYyOCOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
ethyl 5-methyl-2-[(4-methylpiperidine-1-carbothioyl)amino]-4-phenyl-thiophene-3-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
5-methyl-2-[[(4-methyl-1-piperidinyl)-sulfanylidenemethyl]amino]-4-phenyl-3-thiophenecarboxylic acid ethyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
ethyl 5-methyl-2-[(4-methylpiperidine-1-carbothioyl)amino]-4-phenylthiophene-3-carboxylate

> <PUBCHEM_IUPAC_NAME>
ethyl 5-methyl-2-[(4-methylpiperidine-1-carbothioyl)amino]-4-phenylthiophene-3-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethyl 5-methyl-2-[(4-methylpiperidin-1-yl)carbothioylamino]-4-phenyl-thiophene-3-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-methyl-2-[(4-methylpiperidine-1-carbothioyl)amino]-4-phenyl-thiophene-3-carboxylic acid ethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H26N2O2S2/c1-4-25-20(24)18-17(16-8-6-5-7-9-16)15(3)27-19(18)22-21(26)23-12-10-14(2)11-13-23/h5-9,14H,4,10-13H2,1-3H3,(H,22,26)

> <PUBCHEM_IUPAC_INCHIKEY>
MJJVZVATZPXGBK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.8

> <PUBCHEM_EXACT_MASS>
402.14357042

> <PUBCHEM_MOLECULAR_FORMULA>
C21H26N2O2S2

> <PUBCHEM_MOLECULAR_WEIGHT>
402.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(=O)C1=C(SC(=C1C2=CC=CC=C2)C)NC(=S)N3CCC(CC3)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(=O)C1=C(SC(=C1C2=CC=CC=C2)C)NC(=S)N3CCC(CC3)C

> <PUBCHEM_CACTVS_TPSA>
102

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
402.14357042

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
14  15  8
15  16  8
16  17  8
18  21  8
18  22  8
2  14  8
2  17  8
21  23  8
22  24  8
23  25  8
24  25  8

$$$$