23378546
  -OEChem-04242420062D

 52 57  0     0  0  0  0  0  0999 V2000
    8.7649    0.8369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4141   -2.4173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6951    4.2784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0389   -2.0854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0378   -0.9183    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7759   -1.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7759   -0.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6420   -1.9183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6420    0.0817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5080   -1.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8659    0.0885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4328   -2.8901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8579    1.1301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6580    1.1232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4440   -2.9932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4542   -0.1136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0604   -1.8792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0535   -3.7189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6100    1.6438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0075   -3.9322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7516    2.7359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3926   -2.6235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6388   -4.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6912    3.2784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6090   -4.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6267    2.7287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5630    4.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2543    0.1899    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6614   -0.4968    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6444    1.7122    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2479    1.0193    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2 25  1  0  0  0  0
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  9 15  1  0  0  0  0
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 12 32  1  0  0  0  0
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 13 21  2  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
23378546

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
671

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAWLAAAAwYMGAAAAAAFjB/AAAHgAQCAAADAzhngYyxvPMFgCoAyVyVACCiCAlIiAI2KE+bNgONvLEtZuEMShkxhHY6QecyfCe6AADQAASAADQAAaAACQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(2-hydroxyethyl)-20-methoxy-3,13-diazahexacyclo[14.8.0.02,10.04,9.011,15.017,22]tetracosa-1(16),2(10),4,6,8,11(15),17(22),18,20-nonaen-14-one

> <PUBCHEM_IUPAC_CAS_NAME>
3-(2-hydroxyethyl)-20-methoxy-3,13-diazahexacyclo[14.8.0.02,10.04,9.011,15.017,22]tetracosa-1(16),2(10),4,6,8,11(15),17(22),18,20-nonaen-14-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(2-hydroxyethyl)-20-methoxy-3,13-diazahexacyclo[14.8.0.0<SUP>2,10</SUP>.0<SUP>4,9</SUP>.0<SUP>11,15</SUP>.0<SUP>17,22</SUP>]tetracosa-1(16),2(10),4,6,8,11(15),17(22),18,20-nonaen-14-one

> <PUBCHEM_IUPAC_NAME>
3-(2-hydroxyethyl)-20-methoxy-3,13-diazahexacyclo[14.8.0.02,10.04,9.011,15.017,22]tetracosa-1(16),2(10),4,6,8,11(15),17(22),18,20-nonaen-14-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(2-hydroxyethyl)-20-methoxy-3,13-diazahexacyclo[14.8.0.02,10.04,9.011,15.017,22]tetracosa-1(16),2(10),4,6,8,11(15),17(22),18,20-nonaen-14-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(2-hydroxyethyl)-20-methoxy-3,13-diazahexacyclo[14.8.0.02,10.04,9.011,15.017,22]tetracosa-1(16),2(10),4,6,8,11(15),17(22),18,20-nonaen-14-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H22N2O3/c1-30-15-7-9-16-14(12-15)6-8-18-21(16)23-19(13-26-25(23)29)22-17-4-2-3-5-20(17)27(10-11-28)24(18)22/h2-5,7,9,12,28H,6,8,10-11,13H2,1H3,(H,26,29)

> <PUBCHEM_IUPAC_INCHIKEY>
QMLALHXGVBGFIC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.3

> <PUBCHEM_EXACT_MASS>
398.16304257

> <PUBCHEM_MOLECULAR_FORMULA>
C25H22N2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
398.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC2=C(C=C1)C3=C(CC2)C4=C(C5=C3C(=O)NC5)C6=CC=CC=C6N4CCO

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC2=C(C=C1)C3=C(CC2)C4=C(C5=C3C(=O)NC5)C6=CC=CC=C6N4CCO

> <PUBCHEM_CACTVS_TPSA>
63.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
398.16304257

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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  11  8
13  16  8
13  21  8
15  18  8
15  22  8
16  23  8
18  24  8
21  26  8
22  29  8
23  28  8
24  27  8
26  28  8
27  29  8
4  16  8
4  6  8
6  7  8
6  8  8
7  9  8
8  10  8
8  13  8
9  11  8

$$$$