44201890
  -OEChem-04192418382D

 82 85  0     1  0  0  0  0  0999 V2000
    2.0000    2.8069    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9824    0.0090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0244    1.1593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2497    0.8444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9065   -2.7422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1895   -1.5641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1999   -0.1128    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5555   -0.1981    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    9.1980    0.6821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5105   -0.4948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5000    1.9409    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    6.0000    2.8069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2449    0.1839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3320    2.1820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8153   -2.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000    2.8069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9343    0.5659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4204   -1.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2066   -1.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.8893    0.2692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6860   -1.7669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000    1.9409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8100    1.4039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
44201890

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
893

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB/OQAAAAAAAAAAAAAAAAAAAAAAAAAwYMAAAAAAAAABUAAAHwAQCAAADSjhmA4wCIPABgCIAiHSGACCAAAgAAAIiIEIBIgKMDKAkRGHIAhklgCYiAedyOCOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-benzyl-2-[(3S,6R,8Z,11S)-3-benzyl-11-[(4-fluorophenyl)methyl]-5,12-dioxo-1-oxa-4-azacyclododec-8-en-6-yl]-N-(2-hydroxyethyl)acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-[(3S,6R,8Z,11S)-11-[(4-fluorophenyl)methyl]-5,12-dioxo-3-(phenylmethyl)-1-oxa-4-azacyclododec-8-en-6-yl]-N-(2-hydroxyethyl)-N-(phenylmethyl)acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-benzyl-2-[(3<I>S</I>,6<I>R</I>,8<I>Z</I>,11<I>S</I>)-3-benzyl-11-[(4-fluorophenyl)methyl]-5,12-dioxo-1-oxa-4-azacyclododec-8-en-6-yl]-<I>N</I>-(2-hydroxyethyl)acetamide

> <PUBCHEM_IUPAC_NAME>
N-benzyl-2-[(3S,6R,8Z,11S)-3-benzyl-11-[(4-fluorophenyl)methyl]-5,12-dioxo-1-oxa-4-azacyclododec-8-en-6-yl]-N-(2-hydroxyethyl)acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[(3S,6R,8Z,11S)-11-[(4-fluorophenyl)methyl]-5,12-bis(oxidanylidene)-3-(phenylmethyl)-1-oxa-4-azacyclododec-8-en-6-yl]-N-(2-hydroxyethyl)-N-(phenylmethyl)ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-benzyl-2-[(3S,6R,8Z,11S)-3-benzyl-11-(4-fluorobenzyl)-5,12-diketo-1-oxa-4-azacyclododec-8-en-6-yl]-N-(2-hydroxyethyl)acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C35H39FN2O5/c36-31-17-15-27(16-18-31)21-30-14-8-7-13-29(23-33(40)38(19-20-39)24-28-11-5-2-6-12-28)34(41)37-32(25-43-35(30)42)22-26-9-3-1-4-10-26/h1-12,15-18,29-30,32,39H,13-14,19-25H2,(H,37,41)/b8-7-/t29-,30+,32+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
XABDCFJCEBWXGA-CPBGVAOKSA-N

> <PUBCHEM_XLOGP3_AA>
4.8

> <PUBCHEM_EXACT_MASS>
586.28430051

> <PUBCHEM_MOLECULAR_FORMULA>
C35H39FN2O5

> <PUBCHEM_MOLECULAR_WEIGHT>
586.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C=CCC(C(=O)NC(COC(=O)C1CC2=CC=C(C=C2)F)CC3=CC=CC=C3)CC(=O)N(CCO)CC4=CC=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1/C=C\C[C@@H](C(=O)N[C@H](COC(=O)[C@@H]1CC2=CC=C(C=C2)F)CC3=CC=CC=C3)CC(=O)N(CCO)CC4=CC=CC=C4

> <PUBCHEM_CACTVS_TPSA>
95.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
586.28430051

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
43

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <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  5
13  18  6
23  27  8
23  28  8
24  31  8
24  32  8
27  33  8
28  34  8
29  38  8
29  39  8
31  35  8
32  36  8
33  37  8
34  37  8
35  40  8
36  40  8
38  41  8
39  42  8
41  43  8
42  43  8
9  12  6

$$$$