441979
  -OEChem-05092405562D

 46 50  0     1  0  0  0  0  0999 V2000
    9.7248   -0.3112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5596   -2.5737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2860   -1.3999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9654    2.1163    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5124    0.9988    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3170    0.9273    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6200    0.1532    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9875    1.9154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6028    0.3776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3816    0.7181    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2962    1.3731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9393   -0.8837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3181    1.5810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0421    1.4689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9988   -1.1175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6564    3.0673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0091    2.5321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6782    3.2752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2616   -1.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0150    2.5295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7086    1.5838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3334    3.3090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6994    1.3521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3191    3.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.1156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8820   -3.3090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8784    1.5655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0440   -0.4718    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6005    2.0080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0011    2.5353    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9878    0.2992    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5748   -0.2417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9893    0.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5076    1.0594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4516    1.9344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5766    1.8784    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1881   -1.7079    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0712    3.5281    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4866    3.8649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5313    3.8966    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5152    0.7601    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9056    3.5626    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3942    1.9838    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4260   -2.8888    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4618   -3.7649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3379   -3.7292    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 15  1  0  0  0  0
  2 19  1  0  0  0  0
  2 26  1  0  0  0  0
  3 19  2  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  4 16  1  0  0  0  0
  5 13  1  0  0  0  0
  5 21  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 27  1  6  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  7 28  1  6  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 11  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 14  1  6  0  0  0
 10 33  1  0  0  0  0
 11 13  2  0  0  0  0
 12 15  2  0  0  0  0
 12 19  1  0  0  0  0
 13 17  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 18  2  0  0  0  0
 16 38  1  0  0  0  0
 17 18  1  0  0  0  0
 17 20  2  0  0  0  0
 18 39  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  2  0  0  0  0
 22 40  1  0  0  0  0
 23 25  2  0  0  0  0
 23 41  1  0  0  0  0
 24 25  1  0  0  0  0
 24 42  1  0  0  0  0
 25 43  1  0  0  0  0
 26 44  1  0  0  0  0
 26 45  1  0  0  0  0
 26 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
441979

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
606

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAWAAAAA8WIEAAAAAAFixwAAAHgAAAAAADRzhngY+yPMMFACoAzT3TACCiCQxMiAI2CE4dNgIZPLAsZGUIAhmgADI6IeY/e/egAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl (15S,16S,20S)-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1,3,5,7,9,11,18-heptaene-19-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
(15S,16S,20S)-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]heneicosa-1,3,5,7,9,11,18-heptaene-19-carboxylic acid methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
methyl (15<I>S</I>,16<I>S</I>,20<I>S</I>)-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.0<SUP>2,10</SUP>.0<SUP>4,9</SUP>.0<SUP>15,20</SUP>]henicosa-1,3,5,7,9,11,18-heptaene-19-carboxylate

> <PUBCHEM_IUPAC_NAME>
methyl (15S,16S,20S)-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1,3,5,7,9,11,18-heptaene-19-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl (15S,16S,20S)-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1,3,5,7,9,11,18-heptaene-19-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(15S,16S,20S)-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]heneicosa-1,3,5,7,9,11,18-heptaene-19-carboxylic acid methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H20N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-8,11-12,15-16H,9-10H2,1-2H3/t12-,15-,16-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
WYTGDNHDOZPMIW-RCBQFDQVSA-N

> <PUBCHEM_XLOGP3_AA>
2.6

> <PUBCHEM_EXACT_MASS>
348.14739250

> <PUBCHEM_MOLECULAR_FORMULA>
C21H20N2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
348.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1C2CN3C=CC4=C5C=CC=CC5=NC4=C3CC2C(=CO1)C(=O)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H]1[C@@H]2CN3C=CC4=C5C=CC=CC5=NC4=C3C[C@@H]2C(=CO1)C(=O)OC

> <PUBCHEM_CACTVS_TPSA>
53.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
348.14739250

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
10  14  6
11  13  8
16  18  8
17  18  8
17  20  8
20  21  8
20  22  8
21  23  8
22  24  8
23  25  8
24  25  8
4  11  8
4  16  8
5  13  8
5  21  8
6  27  6
7  28  6

$$$$