3035462
  -OEChem-10101305022D

 29 31  0     0  0  0  0  0  0999 V2000
    6.7568   -1.3158    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.6781   -3.4296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.4223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4747   -2.2382    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1772   -2.1285    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5748    1.1647    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5041    2.3779    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2299    2.8219    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4395   -0.2089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4657   -0.4363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2245   -0.8285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0364   -1.3394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2295   -1.8285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6572    0.7671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1692   -0.5190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4508   -2.4558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7568   -1.3208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9955    1.5169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4802    2.1603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4626    0.1837    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8606   -0.3013    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5497   -0.9552    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5536   -1.7284    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0906   -2.7248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3588    0.0712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3727   -2.7168    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1086    0.8494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1071    3.4296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8177    2.6245    0.0000 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

$$$$