2930795
  -OEChem-04162401112D

 37 39  0     0  0  0  0  0  0999 V2000
    2.3660    0.1424    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3692   -0.4486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8340   -2.0959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5526    1.9694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9538    0.9514    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7281    3.5875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7172    3.3784    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6750   -0.8087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660    0.1424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0570   -0.8087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.8965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.8965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6261   -1.1177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.8965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.8965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5471    1.8649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1349    2.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1294    2.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3203   -0.7576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3159    4.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3104    4.2920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4674   -1.0003    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.5865    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.5865    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5704    0.8866    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.2065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -4.2065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.0165    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3816    2.0030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1287   -1.3473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9100   -0.9492    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5119   -0.1680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0637    4.9629    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6749    4.7936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2 15  1  0  0  0  0
  2 22  1  0  0  0  0
  3 15  2  0  0  0  0
  4 18  2  0  0  0  0
  5 11  1  0  0  0  0
  5 18  1  0  0  0  0
  5 28  1  0  0  0  0
  6 20  2  0  0  0  0
  6 23  1  0  0  0  0
  7 21  2  0  0  0  0
  7 24  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  2  0  0  0  0
  9 11  2  0  0  0  0
  9 15  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 12 25  1  0  0  0  0
 13 16  1  0  0  0  0
 13 26  1  0  0  0  0
 14 17  2  0  0  0  0
 14 27  1  0  0  0  0
 16 19  2  0  0  0  0
 16 29  1  0  0  0  0
 17 19  1  0  0  0  0
 17 30  1  0  0  0  0
 18 20  1  0  0  0  0
 19 31  1  0  0  0  0
 20 21  1  0  0  0  0
 21 32  1  0  0  0  0
 22 33  1  0  0  0  0
 22 34  1  0  0  0  0
 22 35  1  0  0  0  0
 23 24  2  0  0  0  0
 23 36  1  0  0  0  0
 24 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2930795

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
456

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7MABAAAAAAAAAAAAAAAAAASAAAAA8QAAAAAAAAAAB8AAAHgQQAAAADAjF3ga+iZLIFAisAzX3XACDgKR3GjkI2BG4fMgIZnrg9bmUMYhmxAHo6ceYyOCOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl 4-phenyl-2-(pyrazine-2-carbonylamino)thiophene-3-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
2-[[oxo(2-pyrazinyl)methyl]amino]-4-phenyl-3-thiophenecarboxylic acid methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
methyl 4-phenyl-2-(pyrazine-2-carbonylamino)thiophene-3-carboxylate

> <PUBCHEM_IUPAC_NAME>
methyl 4-phenyl-2-(pyrazine-2-carbonylamino)thiophene-3-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl 4-phenyl-2-(pyrazin-2-ylcarbonylamino)thiophene-3-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-phenyl-2-(pyrazinoylamino)thiophene-3-carboxylic acid methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H13N3O3S/c1-23-17(22)14-12(11-5-3-2-4-6-11)10-24-16(14)20-15(21)13-9-18-7-8-19-13/h2-10H,1H3,(H,20,21)

> <PUBCHEM_IUPAC_INCHIKEY>
NXDCWCUSITUPPC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3

> <PUBCHEM_EXACT_MASS>
339.06776246

> <PUBCHEM_MOLECULAR_FORMULA>
C17H13N3O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
339.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC(=O)C1=C(SC=C1C2=CC=CC=C2)NC(=O)C3=NC=CN=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC(=O)C1=C(SC=C1C2=CC=CC=C2)NC(=O)C3=NC=CN=C3

> <PUBCHEM_CACTVS_TPSA>
109

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
339.06776246

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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  11  8
1  12  8
10  13  8
10  14  8
13  16  8
14  17  8
16  19  8
17  19  8
20  21  8
23  24  8
6  20  8
6  23  8
7  21  8
7  24  8
8  12  8
8  9  8
9  11  8

$$$$