6450546
  -OEChem-05102407002D

 37 39  0     0  0  0  0  0  0999 V2000
    3.7320   -0.2879    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.2879    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.6279   -3.1539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6279   -1.4218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4763    1.3684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443   -3.0926    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1226    0.8304    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443   -1.4831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1279   -2.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8550   -0.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1279   -2.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8335   -0.3264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1441    0.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4333    1.7809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4118    1.9871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7654    2.5252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7225    2.9376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0761    3.4757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0546    3.6819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7369   -3.6819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.9079    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4409   -0.0711    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.4779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2475   -0.7879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5367    0.3689    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8259    1.5256    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1588    2.3973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2479   -3.1539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3291    3.0655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6620    3.9372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2472    4.2712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 16  1  0  0  0  0
  3 17  1  0  0  0  0
  3 34  1  0  0  0  0
  4 17  2  0  0  0  0
  5 19  2  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 26  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 31  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 11  2  0  0  0  0
 10 14  1  0  0  0  0
 11 17  1  0  0  0  0
 12 15  2  0  0  0  0
 13 16  2  0  0  0  0
 13 27  1  0  0  0  0
 14 18  2  0  0  0  0
 14 28  1  0  0  0  0
 15 16  1  0  0  0  0
 15 29  1  0  0  0  0
 18 19  1  0  0  0  0
 18 30  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 32  1  0  0  0  0
 22 24  2  0  0  0  0
 22 33  1  0  0  0  0
 23 25  2  0  0  0  0
 23 35  1  0  0  0  0
 24 25  1  0  0  0  0
 24 36  1  0  0  0  0
 25 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6450546

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
536

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7MAAGAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHgIQCAAADAqBniAwyPLJkgCoAyXyXASCgCAnByAImSGwbtgKJnLBl7GEcQhk1AHY2YeY2eGehAAAAAKDAAAIAAAABQYAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-[(E)-3-anilino-3-oxo-prop-1-enyl]-4,6-dichloro-1H-indole-2-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
3-[(E)-3-anilino-3-oxoprop-1-enyl]-4,6-dichloro-1H-indole-2-carboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-[(<I>E</I>)-3-anilino-3-oxoprop-1-enyl]-4,6-dichloro-1<I>H</I>-indole-2-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
3-[(E)-3-anilino-3-oxoprop-1-enyl]-4,6-dichloro-1H-indole-2-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4,6-bis(chloranyl)-3-[(E)-3-oxidanylidene-3-phenylazanyl-prop-1-enyl]-1H-indole-2-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-[(E)-3-anilino-3-keto-prop-1-enyl]-4,6-dichloro-1H-indole-2-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H12Cl2N2O3/c19-10-8-13(20)16-12(17(18(24)25)22-14(16)9-10)6-7-15(23)21-11-4-2-1-3-5-11/h1-9,22H,(H,21,23)(H,24,25)/b7-6+

> <PUBCHEM_IUPAC_INCHIKEY>
WZBNEZWCNKUOSM-VOTSOKGWSA-N

> <PUBCHEM_XLOGP3_AA>
4.4

> <PUBCHEM_EXACT_MASS>
374.0224976

> <PUBCHEM_MOLECULAR_FORMULA>
C18H12Cl2N2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
375.2

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)NC(=O)C=CC2=C(NC3=C2C(=CC(=C3)Cl)Cl)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)NC(=O)/C=C/C2=C(NC3=C2C(=CC(=C3)Cl)Cl)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
82.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
374.0224976

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  11  8
12  15  8
13  16  8
15  16  8
20  21  8
20  22  8
21  23  8
22  24  8
23  25  8
24  25  8
6  11  8
6  9  8
8  10  8
8  12  8
8  9  8
9  13  8

$$$$