5326739
  -OEChem-10101305032D

 32 35  0     0  0  0  0  0  0999 V2000
    6.5348   -2.4221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3211    1.8327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -1.4715    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889    1.0884    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7917   -1.1668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -0.6668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -0.6668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    0.1379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.1668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.1668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8455    0.1379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7960   -0.1727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8455   -1.4715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.3332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.6668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6393    1.1164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.1668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.1668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5403    0.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3836    1.7843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3341    1.4736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8709   -2.0609    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.9532    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.2868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0500    1.3090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5956    1.2163    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.1432    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.4768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1296    0.3025    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2557    2.3909    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7956    1.8877    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5137    2.4221    0.0000 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

$$$$