67824691
  -OEChem-04252406542D

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    8.6755   -0.2193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6896   -2.0073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7493    2.3812    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    4.6314   -0.1603    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7493    1.3812    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8393    0.8743    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6153    0.8812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.4026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8911    2.8781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4814    1.3812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6153    2.8812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0256    2.3939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4814    2.3812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8313   -0.1673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0993    0.6028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6194   -0.2675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7334   -0.6881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1338    0.6392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1408   -1.1618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6758   -0.2428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1760   -1.1494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1550    0.6583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2034   -2.8812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7493    0.5312    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0936    0.4663    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3929    1.5284    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7682    0.8275    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2922    3.3509    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4971    3.3568    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0139    3.3561    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2168    3.3561    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8239    2.9802    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4128    2.2996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0920    2.2735    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6934    2.9638    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2932   -0.4752    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7358   -1.3081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4269    1.1855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8352   -1.7012    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6991    0.3610    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4523    1.2024    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6109    0.9555    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6616   -2.5797    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9019   -3.4230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7452   -3.1826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 22  1  0  0  0  0
  2 21  1  0  0  0  0
  2 23  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 11  1  0  0  0  0
  4  7  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 24  1  6  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  6 25  1  6  0  0  0
  7 10  2  0  0  0  0
  8 12  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 12  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 13  1  0  0  0  0
 10 15  1  0  0  0  0
 11 13  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
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 12 33  1  0  0  0  0
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 16 19  2  0  0  0  0
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 18 20  1  0  0  0  0
 18 38  1  0  0  0  0
 19 21  1  0  0  0  0
 19 39  1  0  0  0  0
 20 21  2  0  0  0  0
 22 40  1  0  0  0  0
 22 41  1  0  0  0  0
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 23 44  1  0  0  0  0
 23 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67824691

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
496

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAWAAAAA8WIEAAAAAAFix8AAAHgAAAAAADSzBngYyxvMMFACgAyRmRACCiCAhIiAI2CA+7JgNZuLEsZuUMCpmwBnK6Aew0PMOoEABAgACQABAgAIEAASAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(15R,19R)-4,5-dimethoxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene

> <PUBCHEM_IUPAC_CAS_NAME>
(15R,19R)-4,5-dimethoxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene

> <PUBCHEM_IUPAC_NAME_MARKUP>
(15<I>R</I>,19<I>R</I>)-4,5-dimethoxy-1,11-diazapentacyclo[9.6.2.0<SUP>2,7</SUP>.0<SUP>8,18</SUP>.0<SUP>15,19</SUP>]nonadeca-2,4,6,8(18),16-pentaene

> <PUBCHEM_IUPAC_NAME>
(15R,19R)-4,5-dimethoxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(15R,19R)-4,5-dimethoxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(15R,19R)-4,5-dimethoxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H22N2O2/c1-22-16-10-14-13-6-8-20-7-3-4-12-5-9-21(19(13)18(12)20)15(14)11-17(16)23-2/h5,9-12,18H,3-4,6-8H2,1-2H3/t12-,18-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
HNQUQAJQCXLQEG-KZULUSFZSA-N

> <PUBCHEM_XLOGP3_AA>
2.7

> <PUBCHEM_EXACT_MASS>
310.168127949

> <PUBCHEM_MOLECULAR_FORMULA>
C19H22N2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
310.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=C2C(=C1)C3=C4N2C=CC5C4N(CCC5)CC3)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=C2C(=C1)C3=C4N2C=C[C@@H]5[C@H]4N(CCC5)CC3)OC

> <PUBCHEM_CACTVS_TPSA>
26.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
310.168127949

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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  15  8
15  16  8
15  18  8
16  19  8
18  20  8
19  21  8
20  21  8
4  16  8
4  7  8
5  24  6
6  25  6
7  10  8

$$$$