19652216
  -OEChem-05082411132D

 52 53  0     0  0  0  0  0  0999 V2000
    3.2601   -0.7189    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4466    1.1082    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.2633   -1.3099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7281   -2.9572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0289    1.8126    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8479    0.0901    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8032    4.4488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2100    3.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6222    2.7262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3910    5.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8087    4.5533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601   -2.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5691   -1.6700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2601   -0.7189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511   -1.6700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601   -3.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4411    1.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.9790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5202   -1.9790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8940   -3.7578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6261   -3.7578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8940   -4.7578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6261   -4.7578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601   -5.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2144   -1.6189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9575   -0.9498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5510    5.0152    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6406    3.0892    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7240    3.8819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1915    3.1722    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1082    2.3795    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8926    4.8934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7554    5.7594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8894    5.6222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8735    5.1699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1921    4.6181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7439    3.9367    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6455    1.7478    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4645    0.0253    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8084   -1.3894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103   -2.1706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1916   -2.5687    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3571   -3.4478    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1630   -3.4478    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3571   -5.0678    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1630   -5.0678    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601   -5.8778    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9233   -2.1663    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7029   -2.0006    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3724   -1.4105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4182   -0.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5426   -0.4890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 15  1  0  0  0  0
  2 17  2  0  0  0  0
  3 19  1  0  0  0  0
  3 25  1  0  0  0  0
  4 19  2  0  0  0  0
  5  9  1  0  0  0  0
  5 17  1  0  0  0  0
  5 38  1  0  0  0  0
  6 14  1  0  0  0  0
  6 17  1  0  0  0  0
  6 39  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 27  1  0  0  0  0
  8  9  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 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
 11 37  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 14  2  0  0  0  0
 13 19  1  0  0  0  0
 15 18  1  0  0  0  0
 16 20  2  0  0  0  0
 16 21  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 20 22  1  0  0  0  0
 20 43  1  0  0  0  0
 21 23  2  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 24  1  0  0  0  0
 23 46  1  0  0  0  0
 24 47  1  0  0  0  0
 25 26  1  0  0  0  0
 25 48  1  0  0  0  0
 25 49  1  0  0  0  0
 26 50  1  0  0  0  0
 26 51  1  0  0  0  0
 26 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
19652216

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
467

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABgAAAAAAAAAAAAAAAAASAAAAAwAAAAAAAAAAABwAAAHgQQAAAADQDh2AYziYLABAiMAiDSSACDAIBlCBkIiJEITMiIJjrgtZmGMYhu0ANo6WeYyOCOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
ethyl 2-(isopentylcarbamothioylamino)-5-methyl-4-phenyl-thiophene-3-carboxylate

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
ethyl 5-methyl-2-(3-methylbutylcarbamothioylamino)-4-phenylthiophene-3-carboxylate

> <PUBCHEM_IUPAC_NAME>
ethyl 5-methyl-2-(3-methylbutylcarbamothioylamino)-4-phenylthiophene-3-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethyl 5-methyl-2-(3-methylbutylcarbamothioylamino)-4-phenyl-thiophene-3-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(isoamylthiocarbamoylamino)-5-methyl-4-phenyl-thiophene-3-carboxylic acid ethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H26N2O2S2/c1-5-24-19(23)17-16(15-9-7-6-8-10-15)14(4)26-18(17)22-20(25)21-12-11-13(2)3/h6-10,13H,5,11-12H2,1-4H3,(H2,21,22,25)

> <PUBCHEM_IUPAC_INCHIKEY>
AWDJWAMYMMXSRY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
6

> <PUBCHEM_EXACT_MASS>
390.14357042

> <PUBCHEM_MOLECULAR_FORMULA>
C20H26N2O2S2

> <PUBCHEM_MOLECULAR_WEIGHT>
390.6

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

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

> <PUBCHEM_CACTVS_TPSA>
111

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
390.14357042

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
1  14  8
1  15  8
12  13  8
12  15  8
13  14  8
16  20  8
16  21  8
20  22  8
21  23  8
22  24  8
23  24  8

$$$$