49843203
  -OEChem-06181300472D

 31 32  0     0  0  0  0  0  0999 V2000
    5.4641   -2.0194    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.0194    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.0194    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.9806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.9806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.9806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5211    4.0684    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1391    4.0684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8301    5.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8301    5.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -1.1020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -0.4118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.8294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -3.8294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.6706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    2.2906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.1706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7288    3.8768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1946    5.5210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4657    5.5210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3 16  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 13  2  0  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  6 26  1  0  0  0  0
  7 18  1  0  0  0  0
  7 27  1  0  0  0  0
  8 17  1  0  0  0  0
  8 21  2  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  2  0  0  0  0
 14 16  2  0  0  0  0
 14 24  1  0  0  0  0
 15 16  1  0  0  0  0
 15 25  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 28  1  0  0  0  0
 19 20  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>
49843203

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_MOLECULAR_WEIGHT>
346.5964

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
344.98386

> <PUBCHEM_EXACT_MASS>
344.98386

> <PUBCHEM_MOLECULAR_FORMULA>
C13H10Cl3N3O2

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H10Cl3N3O2/c14-8-4-10(15)13(11(16)5-8)21-7-12(20)19-18-6-9-2-1-3-17-9/h1-6,18H,7H2,(H,19,20)/b9-6-

> <PUBCHEM_IUPAC_INCHIKEY>
SZYDKEIZVCSYNB-TWGQIWQCSA-N

> <PUBCHEM_XLOGP3_AA>
3.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CNNC(=O)COC2=C(C=C(C=C2Cl)Cl)Cl)N=C1

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=C/C(=C/NNC(=O)COC2=C(C=C(C=C2Cl)Cl)Cl)/N=C1

> <PUBCHEM_IUPAC_NAME>
N'-[(Z)-pyrrol-2-ylidenemethyl]-2-(2,4,6-trichlorophenoxy)acetohydrazide

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N'-[(Z)-pyrrol-2-ylidenemethyl]-2-(2,4,6-trichlorophenoxy)acetohydrazide

> <PUBCHEM_IUPAC_CAS_NAME>
N'-[(Z)-2-pyrrolylidenemethyl]-2-(2,4,6-trichlorophenoxy)acetohydrazide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N'-[(Z)-pyrrol-2-ylidenemethyl]-2-(2,4,6-trichlorophenoxy)acetohydrazide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N'-[(Z)-pyrrol-2-ylidenemethyl]-2-[2,4,6-tris(chloranyl)phenoxy]ethanehydrazide

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_COMPLEXITY>
456

> <PUBCHEM_CACTVS_TPSA>
62.7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzMAAGAAAAAAAAAAAAAAAAAQAAAAAwAAAAAAAAAAABAAAAHgIYAAAACA7hkCYwBoJiBACoADV3VAKCCAAgJ0IaqIBUC5gOJiOFMx6DOCCk0BEIqAeAQAAAACAAAACACAAAQAAAAQAQAAAAAAAAAA==

> <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>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
7

> <PUBCHEM_COORDINATE_TYPE>
1
3

> <PUBCHEM_BONDANNOTATIONS>
11  14  8
12  15  8
14  16  8
15  16  8
9  11  8
9  12  8

$$$$