56842093
  -OEChem-10112120512D

 56 60  0     1  0  0  0  0  0999 V2000
    9.9759    2.3022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1100   -1.9333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3782   -1.2032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5282   -1.7967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1985    1.4785    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    6.5625   -1.6968    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8220    0.6967    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5995   -0.2782    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3498   -0.6991    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8125    1.0190    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3521   -0.9984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5815    0.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9028    1.0107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6985   -0.7121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1985    1.4785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0238    1.9965    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3770   -1.2532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7976   -0.2782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5750    0.6967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1125   -0.9985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2829    2.6681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5843   -1.8735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0780   -0.9525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0544   -2.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8875   -2.9083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5277   -1.8296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0192   -2.7410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.6458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0112    1.5254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5647   -1.5214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6223    1.2774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8531   -1.3664    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6292   -1.5530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1535    0.0771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9152    0.8390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5207    1.0610    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9606    1.6280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3365    2.0830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6399    1.7475    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1547    2.6025    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1885    1.1814    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0164    0.4277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0099   -2.1261    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6993    3.1274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8236    3.0845    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8665    2.2088    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1068    2.9083    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7901   -0.4034    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3549   -3.3054    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831   -2.7703    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7496   -3.5127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4920   -3.0462    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6957   -3.2700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4736   -2.3183    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6725   -3.1722    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5264   -2.9733    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 16  1  1  1  0  0  0
  1 47  1  0  0  0  0
  2 17  1  0  0  0  0
  2 25  1  0  0  0  0
  3 17  2  0  0  0  0
  4 26  1  0  0  0  0
  4 28  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  5 15  1  0  0  0  0
  6 14  1  0  0  0  0
  6 22  1  0  0  0  0
  6 43  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 29  1  6  0  0  0
  8 11  1  0  0  0  0
  8 14  1  0  0  0  0
  8 17  1  6  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 30  1  1  0  0  0
 10 12  1  0  0  0  0
 10 16  1  0  0  0  0
 10 31  1  6  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 21  1  0  0  0  0
 16 40  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 21 44  1  0  0  0  0
 21 45  1  0  0  0  0
 21 46  1  0  0  0  0
 22 24  1  0  0  0  0
 23 26  2  0  0  0  0
 23 48  1  0  0  0  0
 24 27  2  0  0  0  0
 24 49  1  0  0  0  0
 25 50  1  0  0  0  0
 25 51  1  0  0  0  0
 25 52  1  0  0  0  0
 26 27  1  0  0  0  0
 27 53  1  0  0  0  0
 28 54  1  0  0  0  0
 28 55  1  0  0  0  0
 28 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56842093

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
630

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAAWAAAAA8eIEABYAAAFix8AAAHgAQCAAADzzhngYyzvPJlgCoAyTyTACCiCAhIiAImSE+bJgMNvrE9ZuEcChm0BHI6Ae4/f/PgEABAAACAAAQgAYAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl (1S,15R,17S,18S)-17-[(1R)-1-hydroxyethyl]-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
(1S,15R,17S,18S)-17-[(1R)-1-hydroxyethyl]-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylic acid methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
methyl (1<I>S</I>,15<I>R</I>,17<I>S</I>,18<I>S</I>)-17-[(1<I>R</I>)-1-hydroxyethyl]-7-methoxy-3,13-diazapentacyclo[13.3.1.0<SUP>2,10</SUP>.0<SUP>4,9</SUP>.0<SUP>13,18</SUP>]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate

> <PUBCHEM_IUPAC_NAME>
methyl (1S,15R,17S,18S)-17-[(1R)-1-hydroxyethyl]-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl (1S,15R,17S,18S)-7-methoxy-17-[(1R)-1-oxidanylethyl]-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1S,15R,17S,18S)-17-[(1R)-1-hydroxyethyl]-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylic acid methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H28N2O4/c1-12(25)16-8-13-10-22(21(26)28-3)19-15(6-7-24(11-13)20(16)22)17-9-14(27-2)4-5-18(17)23-19/h4-5,9,12-13,16,20,23,25H,6-8,10-11H2,1-3H3/t12-,13-,16-,20+,22-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
OYMQKBZMKFJPMH-MDIKWQLESA-N

> <PUBCHEM_XLOGP3_AA>
2.4

> <PUBCHEM_EXACT_MASS>
384.20490738

> <PUBCHEM_MOLECULAR_FORMULA>
C22H28N2O4

> <PUBCHEM_MOLECULAR_WEIGHT>
384.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C1CC2CC3(C1N(C2)CCC4=C3NC5=C4C=C(C=C5)OC)C(=O)OC)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H]([C@H]1C[C@@H]2C[C@@]3([C@H]1N(C2)CCC4=C3NC5=C4C=C(C=C5)OC)C(=O)OC)O

> <PUBCHEM_CACTVS_TPSA>
74.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
384.20490738

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <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>
16  1  5
10  31  6
14  18  8
18  20  8
20  22  8
20  23  8
22  24  8
23  26  8
24  27  8
26  27  8
6  14  8
6  22  8
7  29  6
8  17  6
9  30  5

$$$$
