56165613
  -OEChem-05142411462D

 56 59  0     0  0  0  0  0  0999 V2000
    2.0000   -3.1486    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4763   -0.4923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4262    4.3859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443   -4.9533    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8299    0.0458    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0726    3.8478    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443   -3.3439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.6486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1279   -4.1486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8550   -2.3934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.6486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1279   -4.1486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.1486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.1486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4978   -0.6985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.6486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.6486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6279   -5.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6279   -3.2826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1406    0.9963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6279   -5.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6279   -3.2826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1279   -4.1486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1191    1.2025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4727    1.7406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7619    2.8973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4298    2.1530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7834    2.6911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0511    4.0541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4047    4.5922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7154    5.5427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4019   -2.6854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2375   -1.9054    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7369   -5.5427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6402   -1.3570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8046   -2.1370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.5286    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.7686    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -4.9586    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3179   -5.5516    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3179   -2.7456    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2233   -0.0821    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9379   -5.5516    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9379   -2.7456    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7479   -4.1486    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5332    0.7410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8661    1.6127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0364    2.2809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3694    3.1526    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1789    3.4474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6578    4.1819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9232    4.6607    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3047    5.3501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9080    6.1320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1261    5.7353    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 16  2  0  0  0  0
  3 31  2  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  4 35  1  0  0  0  0
  5 16  1  0  0  0  0
  5 21  1  0  0  0  0
  5 43  1  0  0  0  0
  6 27  1  0  0  0  0
  6 30  1  0  0  0  0
  6 31  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  8 14  1  0  0  0  0
  9 13  1  0  0  0  0
 10 12  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 19  2  0  0  0  0
 13 20  1  0  0  0  0
 14 17  2  0  0  0  0
 14 38  1  0  0  0  0
 15 18  2  0  0  0  0
 15 39  1  0  0  0  0
 17 18  1  0  0  0  0
 18 40  1  0  0  0  0
 19 22  1  0  0  0  0
 19 41  1  0  0  0  0
 20 23  2  0  0  0  0
 20 42  1  0  0  0  0
 21 25  2  0  0  0  0
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 22 24  2  0  0  0  0
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 23 45  1  0  0  0  0
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 25 28  1  0  0  0  0
 25 47  1  0  0  0  0
 26 29  2  0  0  0  0
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 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 28 49  1  0  0  0  0
 29 50  1  0  0  0  0
 30 51  1  0  0  0  0
 30 52  1  0  0  0  0
 30 53  1  0  0  0  0
 31 32  1  0  0  0  0
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 32 55  1  0  0  0  0
 32 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56165613

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
645

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MQAAAAAAAAAAAAAAAAAAAWAAAAAwYMAAAAAAAFgB9AAAHwAQAAAADAiBngwywPPJkACoAyVyVACCgCAhAiAImSE4ZJgIIPLAkZGEIAhglgDIyAcYicCegACAAAACAAAAAQAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[4-[acetyl(methyl)amino]phenyl]-3-(5-fluoro-2-phenyl-1H-indol-3-yl)propanamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[4-[acetyl(methyl)amino]phenyl]-3-(5-fluoro-2-phenyl-1H-indol-3-yl)propanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[4-[acetyl(methyl)amino]phenyl]-3-(5-fluoro-2-phenyl-1<I>H</I>-indol-3-yl)propanamide

> <PUBCHEM_IUPAC_NAME>
N-[4-[acetyl(methyl)amino]phenyl]-3-(5-fluoro-2-phenyl-1H-indol-3-yl)propanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[4-[ethanoyl(methyl)amino]phenyl]-3-(5-fluoranyl-2-phenyl-1H-indol-3-yl)propanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[4-[acetyl(methyl)amino]phenyl]-3-(5-fluoro-2-phenyl-1H-indol-3-yl)propionamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H24FN3O2/c1-17(31)30(2)21-11-9-20(10-12-21)28-25(32)15-13-22-23-16-19(27)8-14-24(23)29-26(22)18-6-4-3-5-7-18/h3-12,14,16,29H,13,15H2,1-2H3,(H,28,32)

> <PUBCHEM_IUPAC_INCHIKEY>
IQPCFMOUORLZKE-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.2

> <PUBCHEM_EXACT_MASS>
429.18525518

> <PUBCHEM_MOLECULAR_FORMULA>
C26H24FN3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
429.5

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

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

> <PUBCHEM_CACTVS_TPSA>
65.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
429.18525518

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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>
11  15  8
13  19  8
13  20  8
14  17  8
15  18  8
17  18  8
19  22  8
20  23  8
21  25  8
21  26  8
22  24  8
23  24  8
25  28  8
26  29  8
27  28  8
27  29  8
4  11  8
4  9  8
7  8  8
7  9  8
8  11  8
8  14  8

$$$$