19653923
  -OEChem-05092407412D

 53 55  0     1  0  0  0  0  0999 V2000
    2.8660    0.7852    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7891   -0.8026    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.5661    0.4846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1013   -1.1627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.2852    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.7852    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.7852    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7320    4.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.7852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.7852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.7852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.2148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4071   -0.8026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981   -1.7536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0981   -1.7536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6859   -2.5626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3582   -0.4936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5103   -2.5626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6804   -2.4581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2791   -3.4762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2682   -3.2671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8669   -4.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8614   -4.1807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5171    0.7936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7250    1.7718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.4052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    4.7602    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    4.7602    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    2.8929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    2.2026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    3.6776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    4.3678    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    2.2026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    2.8929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    4.8222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    4.5952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    3.7483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.0952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0087   -2.1982    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1459   -3.0642    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0119   -2.9271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9326   -1.8917    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6625   -3.5410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8848   -3.2023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6147   -4.8516    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2259   -4.6823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6034    0.1796    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1367    0.7720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3315    1.6428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8539    2.3782    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1186    1.9007    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  9  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 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 11  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>
19653923

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
524

> <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-[(3-methylpiperidine-1-carbothioyl)amino]-4-phenyl-thiophene-3-carboxylate

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

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-methyl-2-[(3-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(16-10-6-5-7-11-16)15(3)27-19(18)22-21(26)23-12-8-9-14(2)13-23/h5-7,10-11,14H,4,8-9,12-13H2,1-3H3,(H,22,26)

> <PUBCHEM_IUPAC_INCHIKEY>
OSTCAVNANIOFNB-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)N3CCCC(C3)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(=O)C1=C(SC(=C1C2=CC=CC=C2)C)NC(=S)N3CCCC(C3)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>
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>
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
7  12  3

$$$$