60363987
  -OEChem-05102407542D

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    6.4763    0.2520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0511    4.7984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443   -4.2090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8299    0.7901    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4083    3.1035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6279   -4.2703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1406    1.7406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1279   -3.4043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1191    1.9468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4727    2.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4298    2.8973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7619    3.6416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7189    4.0541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6974    4.2603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4019   -1.9411    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2375   -1.1611    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7369   -4.7984    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6402   -0.6127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8046   -1.3927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.7843    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.0243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3179   -4.8073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2233    0.6622    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9379   -2.0014    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9379   -4.8073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7479   -3.4043    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5332    1.4853    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8661    2.3570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9545    4.2310    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8223    2.6421    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8253    3.6536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3041    4.3881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5696    4.8670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 17  2  0  0  0  0
  3 30  2  0  0  0  0
  4  9  1  0  0  0  0
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  4 34  1  0  0  0  0
  5 17  1  0  0  0  0
  5 23  1  0  0  0  0
  5 42  1  0  0  0  0
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  6 30  1  0  0  0  0
  6 50  1  0  0  0  0
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  7  9  2  0  0  0  0
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  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 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 15  1  0  0  0  0
 12 17  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
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 13 20  1  0  0  0  0
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 14 37  1  0  0  0  0
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 16 18  1  0  0  0  0
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 23 25  1  0  0  0  0
 23 26  2  0  0  0  0
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 25 27  2  0  0  0  0
 25 46  1  0  0  0  0
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 26 47  1  0  0  0  0
 27 29  1  0  0  0  0
 28 29  2  0  0  0  0
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 29 49  1  0  0  0  0
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 31 51  1  0  0  0  0
 31 52  1  0  0  0  0
 31 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60363987

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
624

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MQAAAAAAAAAAAAAAAAAAAWAAAAAwYMAAAAAAAFgB9AAAHwAQAAAADAiBnggywPLJkACoAyVyVACCgCAhAiAImSEwZJgIIPLA0dGEIAhglADIyAcYicCegAAAAAQCAAAAAAAACAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(3-acetamidophenyl)-3-(5-fluoro-2-phenyl-1H-indol-3-yl)propanamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-(3-acetamidophenyl)-3-(5-fluoro-2-phenyl-1H-indol-3-yl)propanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(3-acetamidophenyl)-3-(5-fluoro-2-phenyl-1<I>H</I>-indol-3-yl)propanamide

> <PUBCHEM_IUPAC_NAME>
N-(3-acetamidophenyl)-3-(5-fluoro-2-phenyl-1H-indol-3-yl)propanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(3-acetamidophenyl)-3-(5-fluoranyl-2-phenyl-1H-indol-3-yl)propanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(3-acetamidophenyl)-3-(5-fluoro-2-phenyl-1H-indol-3-yl)propionamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H22FN3O2/c1-16(30)27-19-8-5-9-20(15-19)28-24(31)13-11-21-22-14-18(26)10-12-23(22)29-25(21)17-6-3-2-4-7-17/h2-10,12,14-15,29H,11,13H2,1H3,(H,27,30)(H,28,31)

> <PUBCHEM_IUPAC_INCHIKEY>
VMDINUUFKBMLCP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.1

> <PUBCHEM_EXACT_MASS>
415.16960512

> <PUBCHEM_MOLECULAR_FORMULA>
C25H22FN3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
415.5

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

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

> <PUBCHEM_CACTVS_TPSA>
74

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
415.16960512

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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  16  8
15  18  8
16  18  8
19  21  8
20  22  8
21  24  8
22  24  8
23  25  8
23  26  8
25  27  8
26  28  8
27  29  8
28  29  8
4  11  8
4  9  8
7  8  8
7  9  8
8  11  8
8  14  8

$$$$