60226297
  -OEChem-05092404302D

 54 57  0     0  0  0  0  0  0999 V2000
    2.5093   -2.3896    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.5819    4.6068    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9856    0.2666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9785    4.7325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3357    3.0376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0536   -4.1944    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3392    0.8047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6249    4.1944    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0536   -2.5849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1074   -2.8896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6372   -3.3896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3642   -1.6344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1074   -3.8896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6964   -0.8901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6372   -3.3896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2413   -2.3896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2413   -4.3896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3753   -2.8896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0071    0.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3753   -3.8896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1372   -4.2557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1372   -2.5236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1372   -4.2557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1372   -2.5236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6499    1.7552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6372   -3.3896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9820    2.4996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6284    1.9615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2927    3.4501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9390    2.9120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2712    3.6563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6464    3.9882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.5262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9112   -1.9264    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7468   -1.1465    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2462   -4.7837    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1495   -0.5981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3138   -1.3780    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2413   -1.7696    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2413   -5.0096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8384   -4.1996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8272   -4.7926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8272   -1.9867    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7325    0.6769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4472   -4.7926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4472   -1.9867    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2572   -3.3896    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3754    2.3717    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0424    1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5457    3.0398    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8175    4.7837    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8721    5.1329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3933    4.3984    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1279    3.9196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 31  1  0  0  0  0
  3 19  2  0  0  0  0
  4 32  1  0  0  0  0
  4 33  1  0  0  0  0
  5 32  2  0  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  6 36  1  0  0  0  0
  7 19  1  0  0  0  0
  7 25  1  0  0  0  0
  7 44  1  0  0  0  0
  8 29  1  0  0  0  0
  8 32  1  0  0  0  0
  8 51  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 10 16  1  0  0  0  0
 11 15  1  0  0  0  0
 12 14  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 17  1  0  0  0  0
 14 19  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 21  2  0  0  0  0
 15 22  1  0  0  0  0
 16 18  2  0  0  0  0
 16 39  1  0  0  0  0
 17 20  2  0  0  0  0
 17 40  1  0  0  0  0
 18 20  1  0  0  0  0
 20 41  1  0  0  0  0
 21 23  1  0  0  0  0
 21 42  1  0  0  0  0
 22 24  2  0  0  0  0
 22 43  1  0  0  0  0
 23 26  2  0  0  0  0
 23 45  1  0  0  0  0
 24 26  1  0  0  0  0
 24 46  1  0  0  0  0
 25 27  2  0  0  0  0
 25 28  1  0  0  0  0
 26 47  1  0  0  0  0
 27 29  1  0  0  0  0
 27 48  1  0  0  0  0
 28 30  2  0  0  0  0
 28 49  1  0  0  0  0
 29 31  2  0  0  0  0
 30 31  1  0  0  0  0
 30 50  1  0  0  0  0
 33 52  1  0  0  0  0
 33 53  1  0  0  0  0
 33 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60226297

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
675

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MYAAAAAAAAAAAAAAAAAAAWAAAAAwYMAAAAAAAFgB9AAAHwAQAAAADAiBngoyyPLJlACoAyVyXACCgCAhAiAImSEwZJkIIPLA0dGEIAhglADIyAcYicCegAAAAAQCAAAAAAAACAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl N-[2-fluoro-5-[3-(5-fluoro-2-phenyl-1H-indol-3-yl)propanoylamino]phenyl]carbamate

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-fluoro-5-[[3-(5-fluoro-2-phenyl-1H-indol-3-yl)-1-oxopropyl]amino]phenyl]carbamic acid methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
methyl <I>N</I>-[2-fluoro-5-[3-(5-fluoro-2-phenyl-1<I>H</I>-indol-3-yl)propanoylamino]phenyl]carbamate

> <PUBCHEM_IUPAC_NAME>
methyl N-[2-fluoro-5-[3-(5-fluoro-2-phenyl-1H-indol-3-yl)propanoylamino]phenyl]carbamate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl N-[2-fluoranyl-5-[3-(5-fluoranyl-2-phenyl-1H-indol-3-yl)propanoylamino]phenyl]carbamate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-fluoro-5-[3-(5-fluoro-2-phenyl-1H-indol-3-yl)propanoylamino]phenyl]carbamic acid methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H21F2N3O3/c1-33-25(32)30-22-14-17(8-10-20(22)27)28-23(31)12-9-18-19-13-16(26)7-11-21(19)29-24(18)15-5-3-2-4-6-15/h2-8,10-11,13-14,29H,9,12H2,1H3,(H,28,31)(H,30,32)

> <PUBCHEM_IUPAC_INCHIKEY>
XOCOGDNPOCELOH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.6

> <PUBCHEM_EXACT_MASS>
449.15509786

> <PUBCHEM_MOLECULAR_FORMULA>
C25H21F2N3O3

> <PUBCHEM_MOLECULAR_WEIGHT>
449.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC(=O)NC1=C(C=CC(=C1)NC(=O)CCC2=C(NC3=C2C=C(C=C3)F)C4=CC=CC=C4)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC(=O)NC1=C(C=CC(=C1)NC(=O)CCC2=C(NC3=C2C=C(C=C3)F)C4=CC=CC=C4)F

> <PUBCHEM_CACTVS_TPSA>
83.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
449.15509786

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <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  13  8
10  16  8
13  17  8
15  21  8
15  22  8
16  18  8
17  20  8
18  20  8
21  23  8
22  24  8
23  26  8
24  26  8
25  27  8
25  28  8
27  29  8
28  30  8
29  31  8
30  31  8
6  11  8
6  13  8
9  10  8
9  11  8

$$$$