3035462
 Wcorina  10100417233D 1   1.00000     0.00000 
CORINA evaluation license 3.40 0067  02.08.2006
 29 31  0     0  0  0  0  0  0999 V2000
    6.3178    0.5590   -0.3666 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.1539    3.3464    0.2853 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1392   -0.4472   -4.0308 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0177    1.4506    0.0100 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6312    1.5274    0.1414 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9091    1.1736   -4.3132 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1558    0.6654   -5.5578 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9018    1.8679   -6.6251 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1878    0.1656   -2.1746 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1300   -0.5999   -1.4036 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3965    0.5529   -1.4389 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3730    1.4503   -0.3593 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0240    0.4778   -3.4847 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7307    0.1560   -1.6013 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1395    2.1626    0.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4551    0.7576   -0.6250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1291    0.1578   -4.3507 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3323    1.2539   -5.5436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8261   -0.5212   -1.9210 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4202   -1.6480   -1.3300 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8434   -0.3459    0.6049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9202   -0.3690    0.4541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8676    1.9180    0.0166 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1121   -0.5071   -2.3636 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9004    2.0449    0.9164 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7720    1.5355   -4.0578 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7744    2.2835   -6.5431 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4331    1.8876   -7.4741 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 16  2  0  0  0  0
  3 18  2  0  0  0  0
  4 12  1  0  0  0  0
  4 16  1  0  0  0  0
  4 24  1  0  0  0  0
  5 13  1  0  0  0  0
  5 17  1  0  0  0  0
  5 26  1  0  0  0  0
  6 14  1  0  0  0  0
  6 19  1  0  0  0  0
  6 27  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  2  0  0  0  0
  8 19  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  2  0  0  0  0
 10 12  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 13  2  0  0  0  0
 11 15  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 16  1  0  0  0  0
 14 18  1  0  0  0  0
 15 17  2  0  0  0  0
 15 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3035462

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
515

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzsAAAEAAAAAAAAAAAAAAAAWIAAAAAAAAABYAAAACxgAAAHgBQAAABPAjBngQxgJLJkACoAyVydACCgCEnAiQBmaG4ZPiIYPLAnLGUAQhglgLIyxcYCQAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(4Z)-4-(2-amino-4-oxo-1H-imidazol-5-ylidene)-2-bromo-1,5,6,7-tetrahydropyrrolo[2,3-c]azepin-8-one

> <PUBCHEM_IUPAC_CAS_NAME>
(4Z)-4-(2-amino-4-oxo-1H-imidazol-5-ylidene)-2-bromo-1,5,6,7-tetrahydropyrrolo[2,3-c]azepin-8-one

> <PUBCHEM_IUPAC_NAME>
(4Z)-4-(2-amino-4-oxo-1H-imidazol-5-ylidene)-2-bromo-1,5,6,7-tetrahydropyrrolo[2,3-c]azepin-8-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(4Z)-4-(2-azanyl-4-oxidanylidene-1H-imidazol-5-ylidene)-2-bromanyl-1,5,6,7-tetrahydropyrrolo[2,3-c]azepin-8-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(4Z)-4-(2-amino-5-keto-2-imidazolin-4-ylidene)-2-bromo-1,5,6,7-tetrahydropyrrol[2,3-c]azepin-8-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H10BrN5O2/c12-6-3-5-4(7-10(19)17-11(13)16-7)1-2-14-9(18)8(5)15-6/h3,15H,1-2H2,(H,14,18)(H3,13,16,17,19)/b7-4-

> <PUBCHEM_IUPAC_INCHIKEY>
ATBAETXFFCOZOY-DAXSKMNVSA-N

> <PUBCHEM_XLOGP3_AA>
-0.7

> <PUBCHEM_EXACT_MASS>
323.001787

> <PUBCHEM_MOLECULAR_FORMULA>
C11H10BrN5O2

> <PUBCHEM_MOLECULAR_WEIGHT>
324.1334

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CNC(=O)C2=C(C1=C3C(=O)N=C(N3)N)C=C(N2)Br

> <PUBCHEM_OPENEYE_ISO_SMILES>
C\1CNC(=O)C2=C(/C1=C\3/C(=O)N=C(N3)N)C=C(N2)Br

> <PUBCHEM_CACTVS_TPSA>
112

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
323.001787

> <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>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
151

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  13  8
11  15  8
15  17  8
5  13  8
5  17  8

$$$$