5287844
 Wcorina  10100417253D 1   1.00000     0.00000 
CORINA evaluation license 3.40 0067  02.08.2006
 32 35  0     0  0  0  0  0  0999 V2000
    5.5066   -3.1521   -2.0663 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3207   -5.1562    0.5150 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0015    1.3855    0.2900 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8486   -5.0733   -0.1898 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6467   -2.4383   -0.1443 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0076   -0.0287    0.2192 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3095   -3.1040   -0.2320 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0587   -2.8645   -0.7158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3401   -2.1693   -0.0995 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7218   -4.1036   -0.6684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1655   -0.7129    0.1137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4696   -0.1870    0.1850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3588   -4.5500    0.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3783   -1.3257    0.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7282   -1.7241   -1.1653 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0478   -4.1748   -1.0746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0014    1.0968    0.3705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7583   -1.0845    0.0440 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0440   -1.8179   -1.5648 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7005   -3.0391   -1.5177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3548    1.2706    0.3905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2229    0.1975    0.2287 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0795   -6.0081   -0.0726 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2169   -0.7735   -1.2008 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5706   -5.1193   -1.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3434    1.9438    0.4972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4543   -1.9013   -0.0785 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5655   -0.9387   -1.9131 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8492   -0.5103    0.2458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7592    2.2617    0.5338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2882    0.3738    0.2497 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8778    1.7813    0.3631 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 13  2  0  0  0  0
  3  6  1  0  0  0  0
  3 32  1  0  0  0  0
  4 10  1  0  0  0  0
  4 13  1  0  0  0  0
  4 23  1  0  0  0  0
  5  9  1  0  0  0  0
  5 14  2  0  0  0  0
  6 11  1  0  0  0  0
  6 29  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 13  1  0  0  0  0
  8 10  2  0  0  0  0
  8 15  1  0  0  0  0
  9 11  1  0  0  0  0
 10 16  1  0  0  0  0
 11 12  2  0  0  0  0
 12 14  1  0  0  0  0
 12 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  2  0  0  0  0
 15 24  1  0  0  0  0
 16 20  2  0  0  0  0
 16 25  1  0  0  0  0
 17 21  2  0  0  0  0
 17 26  1  0  0  0  0
 18 22  2  0  0  0  0
 18 27  1  0  0  0  0
 19 20  1  0  0  0  0
 19 28  1  0  0  0  0
 21 22  1  0  0  0  0
 21 30  1  0  0  0  0
 22 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5287844

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
702

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7MAAAEAAAAAAAAAAAAAAAAWIAAAAwQAAAAAAAAFgBAAAAHgBUCAABrAiBmAAwwILQAACoAyVyVACCAAAhAgQoiAEwZPgIYDLAlZGEIAhglADIy1cciICOAgAAAAECAAAEAAAAAgQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3Z)-6-bromo-3-[3-(hydroxyamino)indol-2-ylidene]indolin-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
(3Z)-6-bromo-3-[3-(hydroxyamino)-2-indolylidene]-1H-indol-2-one

> <PUBCHEM_IUPAC_NAME>
(3Z)-6-bromo-3-[3-(hydroxyamino)indol-2-ylidene]-1H-indol-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3Z)-6-bromanyl-3-[3-(oxidanylamino)indol-2-ylidene]-1H-indol-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3Z)-6-bromo-3-[3-(hydroxyamino)indol-2-ylidene]oxindole

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H10BrN3O2/c17-8-5-6-9-12(7-8)19-16(21)13(9)15-14(20-22)10-3-1-2-4-11(10)18-15/h1-7,20,22H,(H,19,21)/b15-13-

> <PUBCHEM_IUPAC_INCHIKEY>
WNWSUJQVZJJGLF-SQFISAMPSA-N

> <PUBCHEM_XLOGP3_AA>
2

> <PUBCHEM_EXACT_MASS>
354.995639

> <PUBCHEM_MOLECULAR_FORMULA>
C16H10BrN3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
356.1735

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC2=C(C(=C3C4=C(C=C(C=C4)Br)NC3=O)N=C2C=C1)NO

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC2=C(/C(=C/3\C4=C(C=C(C=C4)Br)NC3=O)/N=C2C=C1)NO

> <PUBCHEM_CACTVS_TPSA>
73.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
354.995639

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
119

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  16  8
12  14  8
12  17  8
14  18  8
15  19  8
16  20  8
17  21  8
18  22  8
19  20  8
21  22  8
8  10  8
8  15  8

$$$$