197771
  -OEChem-05112408382D

 49 53  0     1  0  0  0  0  0999 V2000
    6.5824   -1.6303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8506   -0.9002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6708    1.7815    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    5.0349   -1.3938    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0718    0.0248    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2943    0.9997    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8221   -0.3961    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8244   -0.6954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3751    1.3137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2848    1.3220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1708   -0.4091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0538    0.6195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6708    1.7815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2699    0.0248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0474    0.9997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8493   -0.9502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4961    2.2995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5848   -0.6955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0566   -1.5705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4482    2.6053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5503   -0.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5267   -2.4601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3598   -2.6053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4915   -2.4380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4835    1.8284    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0371   -1.2184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3254   -1.0634    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1015   -1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9930    1.3640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4329    1.9310    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6456    0.8045    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8088    2.3860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1123    2.0505    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6608    1.4844    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4888    0.7307    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4119    2.9137    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8765    2.3232    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4822   -1.8231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6378    2.0149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0385    2.7948    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2586    3.1956    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2624   -0.1004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8272   -3.0024    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3803   -1.5062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7554   -2.4673    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2219   -3.2097    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9643   -2.7432    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1680   -2.9670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 24  1  0  0  0  0
  2 16  2  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  3 13  1  0  0  0  0
  4 11  1  0  0  0  0
  4 19  1  0  0  0  0
  4 39  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  5 16  1  1  0  0  0
  6 10  1  0  0  0  0
  6 26  1  1  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  7 27  1  1  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 12  2  0  0  0  0
 10 17  1  0  0  0  0
 11 14  2  0  0  0  0
 12 32  1  0  0  0  0
 13 15  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 17 20  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 19  1  0  0  0  0
 18 21  2  0  0  0  0
 19 22  2  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
 21 23  1  0  0  0  0
 21 43  1  0  0  0  0
 22 25  1  0  0  0  0
 22 44  1  0  0  0  0
 23 25  2  0  0  0  0
 23 45  1  0  0  0  0
 24 46  1  0  0  0  0
 24 47  1  0  0  0  0
 24 48  1  0  0  0  0
 25 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
197771

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
603

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAWAAAAA8QIEABYAAAFix8AAAHgAQAAAADyjBngYyyPPJlACoAyTyTACCgCAhAiAImSE4ZJgIIPrA1ZGEIAhm0AHIyAeY2fKPgAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl (1R,15S,18R)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8,16-pentaene-1-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
(1R,15S,18R)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8,16-pentaene-1-carboxylic acid methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
methyl (1<I>R</I>,15<I>S</I>,18<I>R</I>)-17-ethyl-3,13-diazapentacyclo[13.3.1.0<SUP>2,10</SUP>.0<SUP>4,9</SUP>.0<SUP>13,18</SUP>]nonadeca-2(10),4,6,8,16-pentaene-1-carboxylate

> <PUBCHEM_IUPAC_NAME>
methyl (1R,15S,18R)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8,16-pentaene-1-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl (1R,15S,18R)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8,16-pentaene-1-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1R,15S,18R)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8,16-pentaene-1-carboxylic acid methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H24N2O2/c1-3-14-10-13-11-21(20(24)25-2)18-16(8-9-23(12-13)19(14)21)15-6-4-5-7-17(15)22-18/h4-7,10,13,19,22H,3,8-9,11-12H2,1-2H3/t13-,19-,21+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
CMKFQVZJOWHHDV-DYHNYNMBSA-N

> <PUBCHEM_XLOGP3_AA>
2.8

> <PUBCHEM_EXACT_MASS>
336.183778013

> <PUBCHEM_MOLECULAR_FORMULA>
C21H24N2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
336.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1=CC2CC3(C1N(C2)CCC4=C3NC5=CC=CC=C45)C(=O)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC1=C[C@@H]2C[C@]3([C@@H]1N(C2)CCC4=C3NC5=CC=CC=C45)C(=O)OC

> <PUBCHEM_CACTVS_TPSA>
45.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
336.183778013

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
11  14  8
14  18  8
18  19  8
18  21  8
19  22  8
21  23  8
22  25  8
23  25  8
4  11  8
4  19  8
5  16  5
6  26  5
7  27  5

$$$$