53301229
  -OEChem-05102418072D

 59 64  0     1  0  0  0  0  0999 V2000
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    8.0622    2.0290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.5291    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3301    0.0291    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7271   -0.1380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1209   -0.9428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4641    1.5290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3301    2.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5461    3.0775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4482    3.5983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9535   -3.5983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7942    2.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    0.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    1.5290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0171   -0.4715    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1906   -0.4488    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636   -0.4459    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0208    1.7197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0423   -3.3929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4675    1.5040    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  3 14  2  0  0  0  0
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  5  7  1  0  0  0  0
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  6  8  1  0  0  0  0
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  7  9  1  0  0  0  0
  7 36  1  0  0  0  0
  7 37  1  0  0  0  0
  8  9  2  0  0  0  0
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  9 16  1  0  0  0  0
 10 12  1  0  0  0  0
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 12 14  1  0  0  0  0
 12 20  2  0  0  0  0
 13 18  1  0  0  0  0
 13 21  2  0  0  0  0
 15 22  1  0  0  0  0
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 15 39  1  0  0  0  0
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 17 23  1  0  0  0  0
 17 41  1  0  0  0  0
 18 19  1  0  0  0  0
 18 25  2  0  0  0  0
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 20 24  1  0  0  0  0
 20 43  1  0  0  0  0
 21 26  1  0  0  0  0
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 22 29  2  0  0  0  0
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 23 24  2  0  0  0  0
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 29 52  1  0  0  0  0
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 31 55  1  0  0  0  0
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 32 34  2  0  0  0  0
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 34 59  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53301229

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
775

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MAAAAAAAAAAAAAAAAAAAAYAAAAA8YMGCAAAAAHjxVAAAHgAAAAAADijhmAYyCMMABACIAiHSGACCAAAkAAAIiAEIBMgIIDqAlRGGIQhmxgGIiYeY3/KfwAACAAAQAACAAAQAACAAASAACQAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
ethyl (1R,13S)-21-benzyl-20-oxo-21-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-2(11),3,5,7,9,14,16,18-octaene-13-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
(1R,13S)-20-oxo-21-(phenylmethyl)-21-azapentacyclo[11.8.0.02,11.03,8.014,19]heneicosa-2(11),3,5,7,9,14,16,18-octaene-13-carboxylic acid ethyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
ethyl (1<I>R</I>,13<I>S</I>)-21-benzyl-20-oxo-21-azapentacyclo[11.8.0.0<SUP>2,11</SUP>.0<SUP>3,8</SUP>.0<SUP>14,19</SUP>]henicosa-2(11),3,5,7,9,14,16,18-octaene-13-carboxylate

> <PUBCHEM_IUPAC_NAME>
ethyl (1R,13S)-21-benzyl-20-oxo-21-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-2(11),3,5,7,9,14,16,18-octaene-13-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethyl (1R,13S)-20-oxidanylidene-21-(phenylmethyl)-21-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-2(11),3,5,7,9,14,16,18-octaene-13-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1R,13S)-21-benzyl-20-keto-21-azapentacyclo[11.8.0.02,11.03,8.014,19]heneicosa-2(11),3,5,7,9,14,16,18-octaene-13-carboxylic acid ethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C30H25NO3/c1-2-34-29(33)30-18-22-17-16-21-12-6-7-13-23(21)26(22)27(30)31(19-20-10-4-3-5-11-20)28(32)24-14-8-9-15-25(24)30/h3-17,27H,2,18-19H2,1H3/t27-,30+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
QQHBYTLNTVQEAL-OFSOJUDTSA-N

> <PUBCHEM_XLOGP3_AA>
5.5

> <PUBCHEM_EXACT_MASS>
447.18344366

> <PUBCHEM_MOLECULAR_FORMULA>
C30H25NO3

> <PUBCHEM_MOLECULAR_WEIGHT>
447.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(=O)C12CC3=C(C1N(C(=O)C4=CC=CC=C24)CC5=CC=CC=C5)C6=CC=CC=C6C=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(=O)[C@]12CC3=C([C@H]1N(C(=O)C4=CC=CC=C24)CC5=CC=CC=C5)C6=CC=CC=C6C=C3

> <PUBCHEM_CACTVS_TPSA>
46.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
447.18344366

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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  12  8
10  17  8
12  20  8
13  18  8
13  21  8
16  19  8
17  23  8
18  19  8
18  25  8
20  24  8
21  26  8
22  29  8
22  30  8
23  24  8
25  28  8
26  28  8
29  32  8
30  33  8
32  34  8
33  34  8
5  11  5
6  35  5
8  13  8
8  9  8
9  16  8

$$$$