56300532
  -OEChem-05132420482D

 36 38  0     0  0  0  0  0  0999 V2000
   10.1921    1.8212    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    9.5708   -0.0799    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.8564    3.3098    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6353   -0.6985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -2.7204    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2781    0.9963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -1.1110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -1.9157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889   -0.1605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.9157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -1.9157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.9157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674    0.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2566    1.2025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5673    2.1530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9244    0.4582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9030    0.6644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5458    2.3592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2136    1.6149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9684    0.4592    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3751   -0.0731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8709   -3.3098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.2957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -2.5357    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8819   -1.9157    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -1.2957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.5357    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.1057    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.7257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8640    1.4578    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1532    2.6145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7318   -0.1311    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 21  1  0  0  0  0
  3 22  1  0  0  0  0
  4 15  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 26  1  0  0  0  0
  6 15  1  0  0  0  0
  6 18  1  0  0  0  0
  6 34  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 11  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  2  0  0  0  0
 11 15  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 16  1  0  0  0  0
 12 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 17  1  0  0  0  0
 14 31  1  0  0  0  0
 16 17  2  0  0  0  0
 16 32  1  0  0  0  0
 17 33  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 22  1  0  0  0  0
 19 35  1  0  0  0  0
 20 21  2  0  0  0  0
 20 36  1  0  0  0  0
 21 23  1  0  0  0  0
 22 23  2  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56300532

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
427

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7IYAAAgAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHwAwAAAADAiDnggywPLJkACoAyVyVACCgCAhAiAImSEwZJgIIPLAlZGEIAhglADIyAccicCegAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(3,5-difluoro-4-iodo-phenyl)-2-(2-methyl-1H-indol-3-yl)acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-(3,5-difluoro-4-iodophenyl)-2-(2-methyl-1H-indol-3-yl)acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(3,5-difluoro-4-iodophenyl)-2-(2-methyl-1<I>H</I>-indol-3-yl)acetamide

> <PUBCHEM_IUPAC_NAME>
N-(3,5-difluoro-4-iodophenyl)-2-(2-methyl-1H-indol-3-yl)acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[3,5-bis(fluoranyl)-4-iodanyl-phenyl]-2-(2-methyl-1H-indol-3-yl)ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(3,5-difluoro-4-iodo-phenyl)-2-(2-methyl-1H-indol-3-yl)acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H13F2IN2O/c1-9-12(11-4-2-3-5-15(11)21-9)8-16(23)22-10-6-13(18)17(20)14(19)7-10/h2-7,21H,8H2,1H3,(H,22,23)

> <PUBCHEM_IUPAC_INCHIKEY>
LNEWVCJDWRUYOY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.1

> <PUBCHEM_EXACT_MASS>
426.00407

> <PUBCHEM_MOLECULAR_FORMULA>
C17H13F2IN2O

> <PUBCHEM_MOLECULAR_WEIGHT>
426.20

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C2=CC=CC=C2N1)CC(=O)NC3=CC(=C(C(=C3)F)I)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C2=CC=CC=C2N1)CC(=O)NC3=CC(=C(C(=C3)F)I)F

> <PUBCHEM_CACTVS_TPSA>
44.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
426.00407

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
10  14  8
12  16  8
14  17  8
16  17  8
18  19  8
18  20  8
19  22  8
20  21  8
21  23  8
22  23  8
5  10  8
5  9  8
7  8  8
7  9  8
8  10  8
8  12  8

$$$$