2630150
  -OEChem-04262417232D

 50 52  0     0  0  0  0  0  0999 V2000
    3.2601   -0.1271    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6222    3.3180    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.2633   -0.7180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7281   -2.3653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4466    1.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8479    0.6819    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9009    5.0781    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2100    4.1271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7100    5.6659    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5190    5.0781    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601   -1.6659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5691   -1.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601   -2.6659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511   -1.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2601   -0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8940   -3.1659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6261   -3.1659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.3871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5202   -1.3871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601   -4.6659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8940   -4.1659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6261   -4.1659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4411    1.5955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601   -5.6659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0289    2.4045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2144   -1.0270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9575   -0.3579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2100    4.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9499    5.3871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3571   -2.8559    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1630   -2.8559    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8084   -0.7975    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103   -1.5787    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1916   -1.9768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4645    0.6171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3571   -4.4759    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1630   -4.4759    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1401   -5.6659    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601   -6.2859    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3801   -5.6659    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4596    1.9585    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5429    2.7512    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9233   -1.5745    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7029   -1.4087    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3724   -0.8186    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4182    0.0570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5426    0.1028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1415    5.9768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3602    5.5787    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7583    4.7975    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 25  1  0  0  0  0
  2 28  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 23  2  0  0  0  0
  6 15  1  0  0  0  0
  6 23  1  0  0  0  0
  6 35  1  0  0  0  0
  7  9  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 10  1  0  0  0  0
  8 28  2  0  0  0  0
  9 10  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  2  0  0  0  0
 12 19  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 16 21  1  0  0  0  0
 16 30  1  0  0  0  0
 17 22  2  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 24  1  0  0  0  0
 21 36  1  0  0  0  0
 22 37  1  0  0  0  0
 23 25  1  0  0  0  0
 24 38  1  0  0  0  0
 24 39  1  0  0  0  0
 24 40  1  0  0  0  0
 25 41  1  0  0  0  0
 25 42  1  0  0  0  0
 26 27  1  0  0  0  0
 26 43  1  0  0  0  0
 26 44  1  0  0  0  0
 27 45  1  0  0  0  0
 27 46  1  0  0  0  0
 27 47  1  0  0  0  0
 29 48  1  0  0  0  0
 29 49  1  0  0  0  0
 29 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2630150

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
576

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sABgAAAAAAAAAAAAAAAAAWJAAAAwAAAAAAAAAAAB8AAAHgQYAAAADACl2AazmYbIBAiuAiHSfACDEINliJkNyBEITMiIJjrgtZmGMYhm1AHo6UeYyOCOwAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
ethyl 5-methyl-2-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]-4-(p-tolyl)thiophene-3-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
5-methyl-4-(4-methylphenyl)-2-[[2-[(1-methyl-5-tetrazolyl)thio]-1-oxoethyl]amino]-3-thiophenecarboxylic acid ethyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
ethyl 5-methyl-4-(4-methylphenyl)-2-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]thiophene-3-carboxylate

> <PUBCHEM_IUPAC_NAME>
ethyl 5-methyl-4-(4-methylphenyl)-2-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]thiophene-3-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethyl 5-methyl-4-(4-methylphenyl)-2-[2-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]ethanoylamino]thiophene-3-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-methyl-2-[[2-[(1-methyltetrazol-5-yl)thio]acetyl]amino]-4-(p-tolyl)thiophene-3-carboxylic acid ethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H21N5O3S2/c1-5-27-18(26)16-15(13-8-6-11(2)7-9-13)12(3)29-17(16)20-14(25)10-28-19-21-22-23-24(19)4/h6-9H,5,10H2,1-4H3,(H,20,25)

> <PUBCHEM_IUPAC_INCHIKEY>
GROXOIPUBSRSOA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.5

> <PUBCHEM_EXACT_MASS>
431.10858190

> <PUBCHEM_MOLECULAR_FORMULA>
C19H21N5O3S2

> <PUBCHEM_MOLECULAR_WEIGHT>
431.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(=O)C1=C(SC(=C1C2=CC=C(C=C2)C)C)NC(=O)CSC3=NN=NN3C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(=O)C1=C(SC(=C1C2=CC=C(C=C2)C)C)NC(=O)CSC3=NN=NN3C

> <PUBCHEM_CACTVS_TPSA>
153

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
431.10858190

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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
11  12  8
11  14  8
12  15  8
13  16  8
13  17  8
16  21  8
17  22  8
20  21  8
20  22  8
7  28  8
7  9  8
8  10  8
8  28  8
9  10  8

$$$$