71204
  -OEChem-04252407452D

 49 53  0     1  0  0  0  0  0999 V2000
    6.3474    2.2715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2134    0.7715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8393   -0.7354    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    5.4814   -0.2285    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7493    0.7715    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7493   -0.2285    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8911    1.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6153   -0.7285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.2072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0256    0.7842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7493    1.7715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8313   -1.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6314   -1.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6153    1.2715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7334   -2.2978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4814    0.7715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6194   -1.8772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0993   -1.0069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8833    2.2715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1408   -2.7715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3474    1.2715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1338   -0.9706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1760   -2.7591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6758   -1.8525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2134    2.7715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7493   -1.0785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2922    1.7412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4971    1.7471    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3929   -0.0813    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7682   -0.7822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8239    1.3705    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4128    0.6899    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3599    1.6638    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9614    2.3541    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2213   -1.6662    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6177   -2.3590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6153    1.8915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3361   -2.7738    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1343   -2.7707    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1933    2.8084    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3464    2.5815    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5733    1.7345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8352   -3.3109    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4269   -0.4242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4944   -3.2910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2956   -1.8379    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5234    2.2345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7504    3.0815    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9034    3.3084    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  1 25  1  0  0  0  0
  2 21  2  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  3 12  1  0  0  0  0
  4  8  1  0  0  0  0
  4 16  1  0  0  0  0
  4 18  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  6  0  0  0
  5 14  1  0  0  0  0
  6  8  1  0  0  0  0
  6 26  1  6  0  0  0
  7 10  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 13  2  0  0  0  0
  9 10  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 19  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 15  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 16  2  0  0  0  0
 14 37  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
 17 18  1  0  0  0  0
 17 20  2  0  0  0  0
 18 22  2  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 20 23  1  0  0  0  0
 20 43  1  0  0  0  0
 22 24  1  0  0  0  0
 22 44  1  0  0  0  0
 23 24  2  0  0  0  0
 23 45  1  0  0  0  0
 24 46  1  0  0  0  0
 25 47  1  0  0  0  0
 25 48  1  0  0  0  0
 25 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71204

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
603

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAWAAAAA8WIEAAAAAAFix8AAAHgAAAAAADijBngYyyPMMFACoAyTyTACCgCAhAiAImCC4ZNgKZOLAsbGVMAhggADY6YcQgMAPgAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl (15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene-17-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene-17-carboxylic acid methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
methyl (15<I>S</I>,19<I>S</I>)-15-ethyl-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-17-carboxylate

> <PUBCHEM_IUPAC_NAME>
methyl (15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene-17-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl (15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene-17-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene-17-carboxylic acid methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H24N2O2/c1-3-21-10-6-11-22-12-9-15-14-7-4-5-8-16(14)23(18(15)19(21)22)17(13-21)20(24)25-2/h4-5,7-8,13,19H,3,6,9-12H2,1-2H3/t19-,21+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
OZDNDGXASTWERN-CTNGQTDRSA-N

> <PUBCHEM_XLOGP3_AA>
3.8

> <PUBCHEM_EXACT_MASS>
336.183778013

> <PUBCHEM_MOLECULAR_FORMULA>
C21H24N2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
336.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC12CCCN3C1C4=C(CC3)C5=CC=CC=C5N4C(=C2)C(=O)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC[C@@]12CCCN3[C@@H]1C4=C(CC3)C5=CC=CC=C5N4C(=C2)C(=O)OC

> <PUBCHEM_CACTVS_TPSA>
34.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
336.183778013

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
13  17  8
17  18  8
17  20  8
18  22  8
20  23  8
22  24  8
23  24  8
4  18  8
4  8  8
5  11  6
6  26  6
8  13  8

$$$$