6918454
  -OEChem-05142407052D

 39 41  0     0  0  0  0  0  0999 V2000
    9.4282    3.4330    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    5.9641    3.4330    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.6962    0.4330    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.6962   -1.5670    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660   -1.0670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320    1.4330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660   -0.0670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9641    1.4330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -2.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -3.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -1.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320    0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981   -0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9641    0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981   -1.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8301   -0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8301    1.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9641   -1.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8301   -1.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8301    2.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6962    1.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6962    3.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5622    1.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5622    2.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0989   -2.4065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4174   -3.2210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8923   -4.0436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1077   -4.0436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5826   -3.2210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2880   -0.9844    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8894   -1.6746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8291    0.2430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5611   -1.3770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4272    1.7430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9641   -2.1870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6962    0.8130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6962    4.0530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0991    1.6230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  2 21  1  0  0  0  0
  3 17  1  0  0  0  0
  4 20  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  2  0  0  0  0
  7 13  1  0  0  0  0
  7 33  1  0  0  0  0
  8 15  1  0  0  0  0
  8 18  1  0  0  0  0
  8 35  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 26  1  0  0  0  0
 10 11  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 19  2  0  0  0  0
 16 34  1  0  0  0  0
 17 20  2  0  0  0  0
 18 21  2  0  0  0  0
 18 22  1  0  0  0  0
 19 20  1  0  0  0  0
 19 36  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  2  0  0  0  0
 22 37  1  0  0  0  0
 23 25  2  0  0  0  0
 23 38  1  0  0  0  0
 24 25  1  0  0  0  0
 24 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6918454

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
472

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7MYAEAgAAAAAAAAAAGAAAAAAAAAAwYAAAAAAAAAABQAAAHwI0AAAADQqjmCowwILQAACIAiVSUACCAAAlBwAoiAEAZsgIIHrB15HEIYhkkADIyccYiACOAAAAAAACABAAAAAAAAQAIAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(2-chloro-4-iodo-anilino)-N-(cyclopropylmethoxy)-3,4-difluoro-benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-(2-chloro-4-iodoanilino)-N-(cyclopropylmethoxy)-3,4-difluorobenzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(2-chloro-4-iodoanilino)-<I>N</I>-(cyclopropylmethoxy)-3,4-difluorobenzamide

> <PUBCHEM_IUPAC_NAME>
2-(2-chloro-4-iodoanilino)-N-(cyclopropylmethoxy)-3,4-difluorobenzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[(2-chloranyl-4-iodanyl-phenyl)amino]-N-(cyclopropylmethoxy)-3,4-bis(fluoranyl)benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(2-chloro-4-iodo-anilino)-N-(cyclopropylmethoxy)-3,4-difluoro-benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H14ClF2IN2O2/c18-12-7-10(21)3-6-14(12)22-16-11(4-5-13(19)15(16)20)17(24)23-25-8-9-1-2-9/h3-7,9,22H,1-2,8H2,(H,23,24)

> <PUBCHEM_IUPAC_INCHIKEY>
GFMMXOIFOQCCGU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.6

> <PUBCHEM_EXACT_MASS>
477.97566

> <PUBCHEM_MOLECULAR_FORMULA>
C17H14ClF2IN2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
478.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CC1CONC(=O)C2=C(C(=C(C=C2)F)F)NC3=C(C=C(C=C3)I)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CC1CONC(=O)C2=C(C(=C(C=C2)F)F)NC3=C(C=C(C=C3)I)Cl

> <PUBCHEM_CACTVS_TPSA>
50.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
477.97566

> <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>
0

> <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>
14  15  8
14  16  8
15  17  8
16  19  8
17  20  8
18  21  8
18  22  8
19  20  8
21  23  8
22  24  8
23  25  8
24  25  8

$$$$