5326739
 Wcorina  10100417263D 1   1.00000     0.00000 
CORINA evaluation license 3.40 0067  02.08.2006
 32 35  0     0  0  0  0  0  0999 V2000
   -0.1982   -2.5023   -2.8895 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0178    1.4588    0.0101 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2958   -1.3161   -0.6861 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7490   -1.0161   -4.5072 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0916   -0.8299   -1.1582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7344   -0.6742   -2.4841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2612   -0.5088    0.0114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0404   -0.8315    1.1514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2806   -1.3233    0.6979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1861    0.3634   -3.4273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5349    0.0841   -4.6508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8026   -1.5195   -3.2883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7858   -0.7433    2.5285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2359   -1.7140    1.6298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0500    1.4494   -3.3212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7408   -1.1344    3.4231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9640   -1.6172    2.9798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7766    0.9171   -5.7457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2722    2.2574   -4.4199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6375    1.9899   -5.6224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0387   -1.6041   -1.2393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8365   -0.3673    2.8803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1911   -2.0929    1.2974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5453    1.6590   -2.3847 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5256   -0.3543   -0.7863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5432   -1.0662    4.4827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7105   -1.9217    3.6984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2895    0.7222   -6.6896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9419    3.1009   -4.3408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8185    2.6287   -6.4742 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8602    1.8641    0.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2  4  1  0  0  0  0
  2 32  1  0  0  0  0
  3  6  1  0  0  0  0
  3 10  1  0  0  0  0
  3 22  1  0  0  0  0
  4  8  1  0  0  0  0
  4 26  1  0  0  0  0
  5 12  2  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7 11  2  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  2  0  0  0  0
 10 15  2  0  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
 12 19  1  0  0  0  0
 14 17  1  0  0  0  0
 14 23  1  0  0  0  0
 15 18  1  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 18  2  0  0  0  0
 17 27  1  0  0  0  0
 18 28  1  0  0  0  0
 19 21  2  0  0  0  0
 19 29  1  0  0  0  0
 20 21  1  0  0  0  0
 20 30  1  0  0  0  0
 21 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5326739

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
603

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7MAAAAAAAAAAAAAAAAAAAAWIAAAAwQAAAAAAAAFgB8AAAHgAUCAAADAiBngAwwPLZkACoAyVyVACCgCAhEiAomSEwdNgIYPrA1dGUJAhgkADIyQcciICOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-[3-(hydroxyamino)-1H-indol-2-yl]indol-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
3-[3-(hydroxyamino)-1H-indol-2-yl]-2-indolone

> <PUBCHEM_IUPAC_NAME>
3-[3-(hydroxyamino)-1H-indol-2-yl]indol-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[3-(oxidanylamino)-1H-indol-2-yl]indol-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-[3-(hydroxyamino)-1H-indol-2-yl]indol-2-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H11N3O2/c20-16-13(9-5-1-3-7-11(9)18-16)15-14(19-21)10-6-2-4-8-12(10)17-15/h1-8,17,19,21H

> <PUBCHEM_IUPAC_INCHIKEY>
LDEWQRSYYHTQRA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.2

> <PUBCHEM_EXACT_MASS>
277.085127

> <PUBCHEM_MOLECULAR_FORMULA>
C16H11N3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
277.27744

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C2C(=C1)C(=C(N2)C3=C4C=CC=CC4=NC3=O)NO

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C2C(=C1)C(=C(N2)C3=C4C=CC=CC4=NC3=O)NO

> <PUBCHEM_CACTVS_TPSA>
77.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
277.085127

> <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>
114

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  15  8
11  12  8
11  16  8
12  19  8
14  17  8
15  18  8
16  20  8
17  18  8
19  21  8
20  21  8
3  10  8
3  6  8
6  8  8
8  9  8
9  10  8
9  14  8

$$$$