161692
  -OEChem-10112120522D

 54 58  0     1  0  0  0  0  0999 V2000
    7.3852   -1.7099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3729   -2.7600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8248   -1.9218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -0.2243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680    1.8674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8272   -1.7661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4070    1.3215    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    7.4070    0.3215    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5130   -0.2131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2730   -0.1785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2730    1.8215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5130    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6070    0.3007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1390    1.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1390    0.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6070    1.3423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2570   -1.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6758   -0.2562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0490   -0.1853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6758    1.8993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1550   -1.7477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0571   -1.2269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.3640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6874   -1.2561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4028   -2.8674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3736   -2.7099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8718    2.8674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4135   -0.5284    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1194   -0.6922    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9176   -0.6829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6716    2.2965    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8745    2.2965    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9176    2.3260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1194    2.3352    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7496    1.2139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3511    1.9041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5824    0.1309    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6830    2.5192    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9062   -1.8363    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2967   -1.1414    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2741   -3.4738    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9924   -3.0591    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7537   -2.7027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3665   -3.3298    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9936   -2.7170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8344   -2.3861    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079    0.8105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619    0.5803    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6921   -0.2658    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4918    2.8650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8742    3.4874    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2518    2.8697    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 27  1  0  0  0  0
  2 21  1  0  0  0  0
  2 26  1  0  0  0  0
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  3 26  1  0  0  0  0
  4 23  1  0  0  0  0
  4 28  1  0  0  0  0
  5 24  1  0  0  0  0
  5 29  1  0  0  0  0
  6 25  1  0  0  0  0
  6 48  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 30  1  1  0  0  0
  9 13  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 15  1  0  0  0  0
 10 17  2  0  0  0  0
 11 14  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 16  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
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 13 18  2  0  0  0  0
 14 15  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 19  2  0  0  0  0
 16 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 23  1  0  0  0  0
 18 25  1  0  0  0  0
 19 22  1  0  0  0  0
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 20 24  1  0  0  0  0
 20 40  1  0  0  0  0
 21 22  2  0  0  0  0
 23 24  2  0  0  0  0
 25 41  1  0  0  0  0
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 26 43  1  0  0  0  0
 26 44  1  0  0  0  0
 27 45  1  0  0  0  0
 27 46  1  0  0  0  0
 27 47  1  0  0  0  0
 28 49  1  0  0  0  0
 28 50  1  0  0  0  0
 28 51  1  0  0  0  0
 29 52  1  0  0  0  0
 29 53  1  0  0  0  0
 29 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
161692

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
578

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OAAAAAAAAAAAAAAAAAAAASAAAAA8eIEAAAAAAEixQAAAHgAACAAADCzhmAcyDoMABgCAAiBCAACCCAAgIAAAiAAOjIgdNyKEsRukcCpnwBWOuAfw8P8OoAADCAAYQABAAAYQADCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(1S)-3,17,18-trimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15,17,19-hexaen-19-yl]methanol

> <PUBCHEM_IUPAC_CAS_NAME>
[(1S)-3,17,18-trimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]heneicosa-2,4(8),9,15,17,19-hexaen-19-yl]methanol

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(1<I>S</I>)-3,17,18-trimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.0<SUP>2,10</SUP>.0<SUP>4,8</SUP>.0<SUP>15,20</SUP>]henicosa-2,4(8),9,15,17,19-hexaen-19-yl]methanol

> <PUBCHEM_IUPAC_NAME>
[(1S)-3,17,18-trimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15,17,19-hexaen-19-yl]methanol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(1S)-3,17,18-trimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15,17,19-hexaen-19-yl]methanol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[(1S)-3,17,18-trimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]heneicosa-2,4(8),9,15,17,19-hexaen-19-yl]methanol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H25NO6/c1-25-17-7-13-9-23-5-4-12-6-18-21(29-11-28-18)22(27-3)19(12)16(23)8-14(13)15(10-24)20(17)26-2/h6-7,16,24H,4-5,8-11H2,1-3H3/t16-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
RJZGHQFMKACAHM-INIZCTEOSA-N

> <PUBCHEM_XLOGP3_AA>
2.2

> <PUBCHEM_EXACT_MASS>
399.16818752

> <PUBCHEM_MOLECULAR_FORMULA>
C22H25NO6

> <PUBCHEM_MOLECULAR_WEIGHT>
399.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C(=C2CC3C4=C(C5=C(C=C4CCN3CC2=C1)OCO5)OC)CO)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C(=C2C[C@H]3C4=C(C5=C(C=C4CCN3CC2=C1)OCO5)OC)CO)OC

> <PUBCHEM_CACTVS_TPSA>
69.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
399.16818752

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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  15  8
10  17  8
13  16  8
13  18  8
15  19  8
16  20  8
17  21  8
18  23  8
19  22  8
20  24  8
21  22  8
23  24  8
8  30  5

$$$$
