69486099
  -OEChem-05112414032D

 31 32  0     0  0  0  0  0  0999 V2000
    3.8366    0.5745    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.7160   -1.1017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8970    0.6208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6392    2.4004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2215    1.6959    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0404    3.4185    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.9201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.4201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.9201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6456   -0.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147   -0.0837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8147    0.7824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.4201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.4201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.4201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.4201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3092   -0.1882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.9201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6337    2.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -0.3375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -1.0277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7745   -1.4332    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.1101    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.1101    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8381    1.7607    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.7301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.7301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.5401    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3326   -1.1665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6760    3.9201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6570    3.4833    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 12  1  0  0  0  0
  2 17  1  0  0  0  0
  2 29  1  0  0  0  0
  3 17  2  0  0  0  0
  4 19  2  0  0  0  0
  5 12  1  0  0  0  0
  5 19  1  0  0  0  0
  5 25  1  0  0  0  0
  6 19  1  0  0  0  0
  6 30  1  0  0  0  0
  6 31  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 10  2  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 10 22  1  0  0  0  0
 11 12  2  0  0  0  0
 11 17  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
 14 16  2  0  0  0  0
 14 24  1  0  0  0  0
 15 18  2  0  0  0  0
 15 26  1  0  0  0  0
 16 18  1  0  0  0  0
 16 27  1  0  0  0  0
 18 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69486099

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
345

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzMABAAAAAAAAAAAAAAAAAASAAAAAwAAAAAAAAAAABwAAAHgQQCAAADACB2AAxiYLAAgiMAiDSWACDAIBlCBlIiBkATMiIJjrglZGEcYhmxANo2eeYyOCOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-benzyl-2-ureido-thiophene-3-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-(carbamoylamino)-5-(phenylmethyl)-3-thiophenecarboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-benzyl-2-(carbamoylamino)thiophene-3-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
5-benzyl-2-(carbamoylamino)thiophene-3-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(aminocarbonylamino)-5-(phenylmethyl)thiophene-3-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-benzyl-2-ureido-3-thenoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H12N2O3S/c14-13(18)15-11-10(12(16)17)7-9(19-11)6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H,16,17)(H3,14,15,18)

> <PUBCHEM_IUPAC_INCHIKEY>
AZPVGDPEBOGGMT-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.6

> <PUBCHEM_EXACT_MASS>
276.05686342

> <PUBCHEM_MOLECULAR_FORMULA>
C13H12N2O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
276.31

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)CC2=CC(=C(S2)NC(=O)N)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)CC2=CC(=C(S2)NC(=O)N)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
121

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
276.05686342

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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  12  8
1  8  8
10  11  8
11  12  8
13  15  8
14  16  8
15  18  8
16  18  8
8  10  8
9  13  8
9  14  8

$$$$