3854666
  -OEChem-10121501552D

 31 32  0     0  0  0  0  0  0999 V2000
    6.8671    1.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    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
    6.0010    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
    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
    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 17  1  0  0  0  0
  2 10  1  0  0  0  0
  2 31  1  0  0  0  0
  3 16  2  0  0  0  0
  4  8  1  0  0  0  0
  5  8  2  0  0  0  0
  6  9  1  0  0  0  0
  6 16  1  0  0  0  0
  6 23  1  0  0  0  0
  7 13  1  0  0  0  0
  7 16  1  0  0  0  0
  7 26  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  2  0  0  0  0
 11 22  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  2  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 27  1  0  0  0  0
 19 21  1  0  0  0  0
 19 28  1  0  0  0  0
 20 21  2  0  0  0  0
 20 29  1  0  0  0  0
 21 30  1  0  0  0  0
M  CHG  2   4  -1   8   1
M  END
> <PUBCHEM_COMPOUND_CID>
3854666

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
390

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzOAAAEAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHgBUCAABqAyBkAAxxoLQQgCJACRCUwCCAAAhIgQoiAAHbKqKJiLSkZOEcAhu1BtY2jeQUAEAAACAAgAAEAgAAQAEAAAgEAAAAAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H10BrN3O4/c14-9-3-1-2-4-10(9)15-13(19)16-11-6-5-8(17(20)21)7-12(11)18/h1-7,18H,(H2,15,16,19)

> <PUBCHEM_IUPAC_INCHIKEY>
MQBZVUNNWUIPMK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.6

> <PUBCHEM_EXACT_MASS>
350.985468

> <PUBCHEM_MOLECULAR_FORMULA>
C13H10BrN3O4

> <PUBCHEM_MOLECULAR_WEIGHT>
352.1402

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

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

> <PUBCHEM_CACTVS_TPSA>
107

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
350.985468

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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  14  8
11  15  8
12  14  8
12  15  8
13  17  8
13  18  8
17  19  8
18  20  8
19  21  8
20  21  8
9  10  8
9  11  8

$$$$