2734467
  -OEChem-08192221052D

 51 54  0     1  0  0  0  0  0999 V2000
    5.3934   -2.0882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5274   -0.5882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5274    0.4118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3934    1.9118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2594   -0.5882    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1254    5.9118    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5274   -3.5882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3364   -4.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7183   -4.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0274   -5.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0274   -5.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5274   -2.5882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3518   -3.9438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7029   -3.9438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7123   -5.9118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3424   -5.9118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0547   -4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7328   -5.7031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3219   -5.7031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2594    0.4118    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1254    0.9118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3934   -1.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1254    1.9118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3934    0.9118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2594    2.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9915    2.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2594    3.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9915    3.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1254    3.9118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1254    4.9118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0798   -3.3067    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3153   -2.0056    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9168   -2.6959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5365   -3.3519    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5182   -3.3519    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5139   -6.4992    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5408   -6.4992    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6607   -4.5812    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3940   -4.5812    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1459   -6.1654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9088   -6.1654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7964    0.1018    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3375    0.3292    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7360    1.0194    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7964   -0.8982    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7225    2.1018    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5284    2.1018    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7225    3.7218    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5284    3.7218    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9904    0.7218    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 23  1  0  0  0  0
  2 23  2  0  0  0  0
  3 25  1  0  0  0  0
  3 51  1  0  0  0  0
  4 25  2  0  0  0  0
 21  5  1  1  0  0  0
  5 23  1  0  0  0  0
  5 46  1  0  0  0  0
  6 31  3  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  7 32  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  2  0  0  0  0
  9 11  1  0  0  0  0
  9 14  2  0  0  0  0
 10 11  1  0  0  0  0
 10 15  2  0  0  0  0
 11 16  2  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 17  1  0  0  0  0
 13 35  1  0  0  0  0
 14 18  1  0  0  0  0
 14 36  1  0  0  0  0
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 15 37  1  0  0  0  0
 16 20  1  0  0  0  0
 16 38  1  0  0  0  0
 17 19  2  0  0  0  0
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 18 20  2  0  0  0  0
 18 40  1  0  0  0  0
 19 41  1  0  0  0  0
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 21 22  1  0  0  0  0
 21 25  1  0  0  0  0
 21 43  1  0  0  0  0
 22 24  1  0  0  0  0
 22 44  1  0  0  0  0
 22 45  1  0  0  0  0
 24 26  2  0  0  0  0
 24 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 47  1  0  0  0  0
 27 29  2  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 30  1  0  0  0  0
 29 50  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2734467

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
671

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAAYAAAAAwYMAAAAAAAGABUAAAHgAQCAAADSjhmAYwCILABgCYBiDSGAAiAAAgAAAIiIGIAIkKoDKAkTGMYAAk1gEYiA+YyPCOwAAAAAAQAACAAAAAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R)-3-(4-cyanophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(2R)-3-(4-cyanophenyl)-2-[[9H-fluoren-9-ylmethoxy(oxo)methyl]amino]propanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>R</I>)-3-(4-cyanophenyl)-2-(9<I>H</I>-fluoren-9-ylmethoxycarbonylamino)propanoic acid

> <PUBCHEM_IUPAC_NAME>
(2R)-3-(4-cyanophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R)-3-(4-cyanophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R)-3-(4-cyanophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propionic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H20N2O4/c26-14-17-11-9-16(10-12-17)13-23(24(28)29)27-25(30)31-15-22-20-7-3-1-5-18(20)19-6-2-4-8-21(19)22/h1-12,22-23H,13,15H2,(H,27,30)(H,28,29)/t23-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
JOPKKUTWCGYCDA-HSZRJFAPSA-N

> <PUBCHEM_XLOGP3_AA>
4.4

> <PUBCHEM_EXACT_MASS>
412.14230712

> <PUBCHEM_MOLECULAR_FORMULA>
C25H20N2O4

> <PUBCHEM_MOLECULAR_WEIGHT>
412.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C2C(=C1)C(C3=CC=CC=C32)COC(=O)NC(CC4=CC=C(C=C4)C#N)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C2C(=C1)C(C3=CC=CC=C32)COC(=O)N[C@H](CC4=CC=C(C=C4)C#N)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
99.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
412.14230712

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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  15  8
11  16  8
13  17  8
14  18  8
15  19  8
16  20  8
17  19  8
18  20  8
24  26  8
24  27  8
26  28  8
27  29  8
28  30  8
29  30  8
21  5  5
8  10  8
8  13  8
9  11  8
9  14  8

$$$$