21091200
  -OEChem-05032420002D

 32 34  0     0  0  0  0  0  0999 V2000
    5.3936    1.0645    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.7508   -2.2398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1044   -1.7017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100    1.9919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100    0.2598    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.1258    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2058   -0.7402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3398   -0.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0719   -0.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3398    0.7598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0719    0.7598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2058    1.2598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3936   -0.5449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8100    0.2598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9819    1.2666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1898    2.3013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9899    2.3082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0878    2.8291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0830   -1.4954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3100    1.1258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8073   -1.2151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6044   -1.2151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2839   -0.8228    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6825   -0.1325    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5152    0.9505    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6493    2.6051    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5280    2.6162    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0854    3.4491    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -0.2771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5582   -2.8291    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.6628    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5889    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 14  1  0  0  0  0
  2 19  1  0  0  0  0
  2 30  1  0  0  0  0
  3 19  2  0  0  0  0
  4 20  2  0  0  0  0
  5 14  1  0  0  0  0
  5 20  1  0  0  0  0
  5 29  1  0  0  0  0
  6 20  1  0  0  0  0
  6 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  2  0  0  0  0
  8 13  1  0  0  0  0
  9 11  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 12  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  2  0  0  0  0
 12 16  2  0  0  0  0
 13 14  2  0  0  0  0
 13 19  1  0  0  0  0
 15 17  1  0  0  0  0
 15 25  1  0  0  0  0
 16 18  1  0  0  0  0
 16 26  1  0  0  0  0
 17 18  2  0  0  0  0
 17 27  1  0  0  0  0
 18 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
21091200

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
417

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzMABAAAAAAAAAAAAAAAAAASAAAAAwYAAAAAAAAEjBwAAAHgQQCAAADACB2AAxiYLAAgiMAiDSWACDAIBlCBkIiBEATMiIJjrglZGEcYhmxANo2WeYyPCOgAAAAAAQAACAAAUAACgAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-ureido-4,5-dihydrobenzo[g]benzothiophene-3-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-(carbamoylamino)-4,5-dihydrobenzo[g][1]benzothiole-3-carboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(carbamoylamino)-4,5-dihydrobenzo[g][1]benzothiole-3-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
2-(carbamoylamino)-4,5-dihydrobenzo[g][1]benzothiole-3-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(aminocarbonylamino)-4,5-dihydrobenzo[g][1]benzothiole-3-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-ureido-4,5-dihydrobenzo[g]benzothiophene-3-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H12N2O3S/c15-14(19)16-12-10(13(17)18)9-6-5-7-3-1-2-4-8(7)11(9)20-12/h1-4H,5-6H2,(H,17,18)(H3,15,16,19)

> <PUBCHEM_IUPAC_INCHIKEY>
IYTSYDOYDOMXHG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.6

> <PUBCHEM_EXACT_MASS>
288.05686342

> <PUBCHEM_MOLECULAR_FORMULA>
C14H12N2O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
288.32

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CC2=C(C3=CC=CC=C31)SC(=C2C(=O)O)NC(=O)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CC2=C(C3=CC=CC=C31)SC(=C2C(=O)O)NC(=O)N

> <PUBCHEM_CACTVS_TPSA>
121

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
288.05686342

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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  10  8
1  14  8
11  12  8
11  15  8
12  16  8
13  14  8
15  17  8
16  18  8
17  18  8
8  10  8
8  13  8

$$$$