4995951
  -OEChem-05102420152D

 53 57  0     1  0  0  0  0  0999 V2000
    2.9180   -0.0760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7309    4.6207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2236   -3.8318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8534   -2.1398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6501   -0.0760    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    3.1278   -4.1558    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7841    0.4240    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.6501   -1.0760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5601    0.4308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7680    1.4655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7841   -1.5760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5681    1.4724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    1.9933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9180   -1.0760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8001   -2.6175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9021   -3.1453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8161    1.9861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5732   -3.3064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0080   -1.5828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6744    3.0782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.6244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1585   -4.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7348    3.6207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7993    3.0710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5500   -3.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6651   -5.1174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8630    5.1174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2005   -3.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8740   -4.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0447    0.8433    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8621   -1.6586    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2607   -0.9683    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7646   -0.1544    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1717    0.5322    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1781    1.3616    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7817    2.0545    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4747   -1.2667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2125    3.3862    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1306   -5.4315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1997   -4.8032    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3323   -3.9396    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
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  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
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  7 30  1  0  0  0  0
  8 11  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 12  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 13  2  0  0  0  0
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 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
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 17 24  2  0  0  0  0
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 19 21  2  0  0  0  0
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 21 40  1  0  0  0  0
 22 26  1  0  0  0  0
 23 24  1  0  0  0  0
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 26 43  1  0  0  0  0
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 27 46  1  0  0  0  0
 27 47  1  0  0  0  0
 27 48  1  0  0  0  0
 28 29  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
4995951

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
616

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAAWAAAAA8eIEAAAAAAFix9AAAHgAQAAAADAzhngYyzvPJlACoAyTyTACCiCAlIiAImSE+bNgMJvrEtZuOOajm0BHI6Ue8/f/OoEABQAAaAABAgAKAADQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
ethyl 17-methoxy-6-methyl-12-oxa-1,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),5,9,14(19),15,17-heptaene-5-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
17-methoxy-6-methyl-12-oxa-1,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]heneicosa-3(11),4(8),5,9,14(19),15,17-heptaene-5-carboxylic acid ethyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
ethyl 17-methoxy-6-methyl-12-oxa-1,7-diazapentacyclo[11.8.0.0<SUP>3,11</SUP>.0<SUP>4,8</SUP>.0<SUP>14,19</SUP>]henicosa-3(11),4(8),5,9,14(19),15,17-heptaene-5-carboxylate

> <PUBCHEM_IUPAC_NAME>
ethyl 17-methoxy-6-methyl-12-oxa-1,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),5,9,14(19),15,17-heptaene-5-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethyl 17-methoxy-6-methyl-12-oxa-1,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),5,9,14(19),15,17-heptaene-5-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
17-methoxy-6-methyl-12-oxa-1,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]heneicosa-3(11),4(8),5,9,14(19),15,17-heptaene-5-carboxylic acid ethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H24N2O4/c1-4-28-23(26)20-13(2)24-18-7-8-19-17(21(18)20)12-25-10-9-14-11-15(27-3)5-6-16(14)22(25)29-19/h5-8,11,22,24H,4,9-10,12H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
VDDUJINYXKGZLV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.9

> <PUBCHEM_EXACT_MASS>
392.17360725

> <PUBCHEM_MOLECULAR_FORMULA>
C23H24N2O4

> <PUBCHEM_MOLECULAR_WEIGHT>
392.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(=O)C1=C(NC2=C1C3=C(C=C2)OC4C5=C(CCN4C3)C=C(C=C5)OC)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(=O)C1=C(NC2=C1C3=C(C=C2)OC4C5=C(CCN4C3)C=C(C=C5)OC)C

> <PUBCHEM_CACTVS_TPSA>
63.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
392.17360725

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
5

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  13  8
10  17  8
11  14  8
11  15  8
13  20  8
14  19  8
15  16  8
15  18  8
16  21  8
17  24  8
18  22  8
19  21  8
20  23  8
23  24  8
6  16  8
6  22  8
7  30  3

$$$$