56642822
  -OEChem-04262414532D

 74 78  0     1  0  0  0  0  0999 V2000
    5.3934   -1.8948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5660    1.9118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5274   -0.3948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1833    2.8357    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2594   -0.3948    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2594    3.2184    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.2594    4.2184    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.2594    0.6052    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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    7.1833    0.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3934    5.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8563    3.2840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3518   -3.7503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7029   -3.7503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3934   -0.8948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0000   -4.5190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1151    2.3180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5634    3.9911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3219   -5.5096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0811    2.0592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5294    3.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1524    4.1047    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4354    4.1814    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7734    5.7184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
56642822

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
799

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB/MAAAAAAAAAAAAAAAAAAAAYAAAAAwYMAAAAAQAGABUAAAHgAQAAAADSjhmAYyCIPABACIAiFSGACCAAAgAAAIiIEIBIkIIDqA0RGMIAhk1gGIiAeYwPAOgAAAAAAQAAAAAAAAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
9H-fluoren-9-ylmethyl N-[(3Z)-1-benzyl-8-oxo-2-sec-butyl-2,5,6,7-tetrahydroazocin-6-yl]carbamate

> <PUBCHEM_IUPAC_CAS_NAME>
N-[(3Z)-2-butan-2-yl-8-oxo-1-(phenylmethyl)-2,5,6,7-tetrahydroazocin-6-yl]carbamic acid 9H-fluoren-9-ylmethyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
9<I>H</I>-fluoren-9-ylmethyl <I>N</I>-[(3<I>Z</I>)-1-benzyl-2-butan-2-yl-8-oxo-2,5,6,7-tetrahydroazocin-6-yl]carbamate

> <PUBCHEM_IUPAC_NAME>
9H-fluoren-9-ylmethyl N-[(3Z)-1-benzyl-2-butan-2-yl-8-oxo-2,5,6,7-tetrahydroazocin-6-yl]carbamate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
9H-fluoren-9-ylmethyl N-[(3Z)-2-butan-2-yl-8-oxidanylidene-1-(phenylmethyl)-2,5,6,7-tetrahydroazocin-6-yl]carbamate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[(3Z)-1-benzyl-8-keto-2-sec-butyl-2,5,6,7-tetrahydroazocin-6-yl]carbamic acid 9H-fluoren-9-ylmethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C33H36N2O3/c1-3-23(2)31-19-11-14-25(20-32(36)35(31)21-24-12-5-4-6-13-24)34-33(37)38-22-30-28-17-9-7-15-26(28)27-16-8-10-18-29(27)30/h4-13,15-19,23,25,30-31H,3,14,20-22H2,1-2H3,(H,34,37)/b19-11-

> <PUBCHEM_IUPAC_INCHIKEY>
FQZVKFHKMSDDDM-ODLFYWEKSA-N

> <PUBCHEM_XLOGP3_AA>
6.5

> <PUBCHEM_EXACT_MASS>
508.27259301

> <PUBCHEM_MOLECULAR_FORMULA>
C33H36N2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
508.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(C)C1C=CCC(CC(=O)N1CC2=CC=CC=C2)NC(=O)OCC3C4=CC=CC=C4C5=CC=CC=C35

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(C)C1/C=C\CC(CC(=O)N1CC2=CC=CC=C2)NC(=O)OCC3C4=CC=CC=C4C5=CC=CC=C35

> <PUBCHEM_CACTVS_TPSA>
58.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
508.27259301

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
38

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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>
18  20  8
18  25  8
19  21  8
19  26  8
20  28  8
21  29  8
24  32  8
24  33  8
25  30  8
26  31  8
28  34  8
29  35  8
30  34  8
31  35  8
32  36  8
33  37  8
36  38  8
37  38  8
8  5  3
6  11  3
7  16  3

$$$$