9554614
  -OEChem-05112411192D

 29 30  0     0  0  0  0  0  0999 V2000
    3.6750   -3.4734    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.3856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.1144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.3856    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.1144    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.1144    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.6144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.8856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.8856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.6144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0570   -3.4734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660   -4.4244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660   -4.4244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.1956    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.1956    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    1.4244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.4244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.6956    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4674   -3.2818    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0016   -4.9260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7304   -4.9260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.7344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.8044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    4.4244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 18  1  0  0  0  0
  2 13  2  0  0  0  0
  3  6  1  0  0  0  0
  3 29  1  0  0  0  0
  4  7  1  0  0  0  0
  4 13  1  0  0  0  0
  4 23  1  0  0  0  0
  5 15  1  0  0  0  0
  5 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6 15  2  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  8 15  1  0  0  0  0
  9 11  1  0  0  0  0
  9 19  1  0  0  0  0
 10 12  2  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 14  1  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 24  1  0  0  0  0
 17 18  2  0  0  0  0
 17 25  1  0  0  0  0
 18 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9554614

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
327

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzMABAAAAAAAAAAAAAAAAAASAAAAAwAAAAAAAAAAABwAAAHgQUCAAADAiF2ACxwYLQAAisAidycACDAIAlChBIiBkgZNgIILLglZGEIQhglADoyYcYgAAOCAAAAAAAAAAQAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]thiophene-2-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[4-[(Z)-amino(hydroxyimino)methyl]phenyl]-2-thiophenecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[4-[(<I>Z</I>)-<I>N</I>&apos;-hydroxycarbamimidoyl]phenyl]thiophene-2-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]thiophene-2-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[4-[(Z)-N'-oxidanylcarbamimidoyl]phenyl]thiophene-2-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[4-[(Z)-aminocarbohydroximoyl]phenyl]thiophene-2-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H11N3O2S/c13-11(15-17)8-3-5-9(6-4-8)14-12(16)10-2-1-7-18-10/h1-7,17H,(H2,13,15)(H,14,16)

> <PUBCHEM_IUPAC_INCHIKEY>
SQQUHJREVOAAOE-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.9

> <PUBCHEM_EXACT_MASS>
261.05719778

> <PUBCHEM_MOLECULAR_FORMULA>
C12H11N3O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
261.30

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CSC(=C1)C(=O)NC2=CC=C(C=C2)C(=NO)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CSC(=C1)C(=O)NC2=CC=C(C=C2)/C(=N/O)/N

> <PUBCHEM_CACTVS_TPSA>
116

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
261.05719778

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <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  18  8
10  12  8
14  16  8
16  17  8
17  18  8
7  10  8
7  9  8
8  11  8
8  12  8
9  11  8

$$$$