3618472
  -OEChem-10191522422D

 31 32  0     0  0  0  0  0  0999 V2000
    2.5369   -0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.4030   -4.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.5000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 31  1  0  0  0  0
  2 15  2  0  0  0  0
  3  7  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5 15  1  0  0  0  0
  5 22  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 25  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 10 21  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 26  1  0  0  0  0
 17 19  2  0  0  0  0
 17 27  1  0  0  0  0
 18 20  2  0  0  0  0
 18 28  1  0  0  0  0
 19 20  1  0  0  0  0
 19 29  1  0  0  0  0
 20 30  1  0  0  0  0
M  CHG  2   3  -1   7   1
M  END
> <PUBCHEM_COMPOUND_CID>
3618472

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
352

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzOAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHgAUCAAACAyBkAAxxoLQQgCJACRCUwCCAAAhIgAoiAAHbIqKJiLSkZOEcAhu1BtY2CeQUAEAAACAAgAAEAAAAQAEAAAgAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(2-hydroxy-4-nitro-phenyl)-3-phenyl-urea

> <PUBCHEM_IUPAC_CAS_NAME>
1-(2-hydroxy-4-nitrophenyl)-3-phenylurea

> <PUBCHEM_IUPAC_NAME>
1-(2-hydroxy-4-nitrophenyl)-3-phenylurea

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-(4-nitro-2-oxidanyl-phenyl)-3-phenyl-urea

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(2-hydroxy-4-nitro-phenyl)-3-phenyl-urea

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H11N3O4/c17-12-8-10(16(19)20)6-7-11(12)15-13(18)14-9-4-2-1-3-5-9/h1-8,17H,(H2,14,15,18)

> <PUBCHEM_IUPAC_INCHIKEY>
SAUHQYBXEGARCC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2

> <PUBCHEM_EXACT_MASS>
273.074956

> <PUBCHEM_MOLECULAR_FORMULA>
C13H11N3O4

> <PUBCHEM_MOLECULAR_WEIGHT>
273.24414

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)NC(=O)NC2=C(C=C(C=C2)[N+](=O)[O-])O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)NC(=O)NC2=C(C=C(C=C2)[N+](=O)[O-])O

> <PUBCHEM_CACTVS_TPSA>
107

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
273.074956

> <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>
9

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  13  8
11  12  8
11  13  8
14  16  8
14  17  8
16  18  8
17  19  8
18  20  8
19  20  8
8  10  8
8  9  8
9  12  8

$$$$