5491380
  -OEChem-10112120452D

 45 48  0     1  0  0  0  0  0999 V2000
    6.9464   -2.5450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7202   -1.5209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5381    2.0484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5381    0.0001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5124    1.5152    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    6.0682    0.0242    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9343    1.5242    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9343    0.5242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8652    0.3941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2022    0.5242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0682    2.0242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7815    1.1898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2022    1.5242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0522   -1.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8443    0.0174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3083   -0.0104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7203    2.4933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9502   -1.5450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3083    2.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8523   -1.0242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4022    0.5034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4022    1.5450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8105   -3.0484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5420    3.0484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3593    2.2603    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2704    0.5693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4568    0.5794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4668    2.4992    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6697    2.4992    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5899    1.7794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1751    1.0608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5117   -1.3210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3776    0.3336    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3154   -0.6304    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3267    2.3644    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8492    3.0997    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1138    2.6222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3154    2.6788    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.3080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4984   -3.5841    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3462   -3.3604    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1225   -2.5126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1620    3.0460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5444    3.6684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9220    3.0508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 23  1  0  0  0  0
  2 20  2  0  0  0  0
  3 22  1  0  0  0  0
  3 24  1  0  0  0  0
  4 21  1  0  0  0  0
  4 39  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 14  1  1  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 25  1  1  0  0  0
  8 15  2  0  0  0  0
  9 12  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 13  1  0  0  0  0
 10 16  2  0  0  0  0
 11 13  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 19  2  0  0  0  0
 14 18  2  0  0  0  0
 14 32  1  0  0  0  0
 15 20  1  0  0  0  0
 15 33  1  0  0  0  0
 16 21  1  0  0  0  0
 16 34  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 20  1  0  0  0  0
 19 22  1  0  0  0  0
 19 38  1  0  0  0  0
 21 22  2  0  0  0  0
 23 40  1  0  0  0  0
 23 41  1  0  0  0  0
 23 42  1  0  0  0  0
 24 43  1  0  0  0  0
 24 44  1  0  0  0  0
 24 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5491380

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
613

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OAAAAAAAAAAAAAAAAAAAAAAAAAA8YIEAAAAWAADBAAAAHgAACAAADizBmAYyBoMABgCIAqBSAAKCCAAgIAAAiABOiMgNJiKGsR+EcCMkwBGLuYeQ0PMPoAABAAAQQABQAAaAACCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1R,9R)-4-hydroxy-5,13-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6,10,13-pentaen-12-one

> <PUBCHEM_IUPAC_CAS_NAME>
(1R,9R)-4-hydroxy-5,13-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6,10,13-pentaen-12-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
(1<I>R</I>,9<I>R</I>)-4-hydroxy-5,13-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.0<SUP>1,10</SUP>.0<SUP>2,7</SUP>]heptadeca-2,4,6,10,13-pentaen-12-one

> <PUBCHEM_IUPAC_NAME>
(1R,9R)-4-hydroxy-5,13-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6,10,13-pentaen-12-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1R,9R)-5,13-dimethoxy-17-methyl-4-oxidanyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6,10,13-pentaen-12-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1R,9R)-4-hydroxy-5,13-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6,10,13-pentaen-12-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H21NO4/c1-20-5-4-19-10-18(24-3)16(22)9-13(19)14(20)6-11-7-17(23-2)15(21)8-12(11)19/h7-10,14,21H,4-6H2,1-3H3/t14-,19-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
GSNZKNRMDZYEAI-AUUYWEPGSA-N

> <PUBCHEM_XLOGP3_AA>
1.9

> <PUBCHEM_EXACT_MASS>
327.14705815

> <PUBCHEM_MOLECULAR_FORMULA>
C19H21NO4

> <PUBCHEM_MOLECULAR_WEIGHT>
327.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1CCC23C=C(C(=O)C=C2C1CC4=CC(=C(C=C34)O)OC)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1CC[C@]23C=C(C(=O)C=C2[C@H]1CC4=CC(=C(C=C34)O)OC)OC

> <PUBCHEM_CACTVS_TPSA>
59

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
327.14705815

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
3

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  13  8
10  16  8
13  19  8
16  21  8
19  22  8
21  22  8
6  14  5
7  25  5

$$$$
