59843659
  -OEChem-04162417572D

 47 49  0     1  0  0  0  0  0999 V2000
    5.0841   -2.2731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7675   -3.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6130   -2.5513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4084    1.2084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2794    4.0065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1499    2.2793    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5838    1.3783    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5838    1.3783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2073    0.5965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9603    0.5965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9848   -0.3784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0838   -0.8123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1829   -0.3784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9900   -1.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8544   -0.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0738    1.0161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5662   -1.1411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8461   -2.4431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7845   -1.9912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1919    0.5870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5854   -1.1372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9749   -0.3695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7133    3.1055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9978   -3.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5916   -4.0065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5122   -2.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5920    0.0000 B   0  0  0  0  0  1  0  0  0  0  0  0
    4.9677    1.4478    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1424    1.6473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4459    1.9828    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7659    0.3275    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5939    1.0812    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4098   -0.6764    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5317    2.3256    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0705    1.6361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8322   -1.7012    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3149   -1.6950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3315    3.0592    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3801   -3.2159    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9443   -3.8871    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6155   -3.3229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2403   -4.5174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1025   -4.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9428   -3.4956    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7834   -2.6715    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0698   -1.8428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2411   -1.5564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 24  1  0  0  0  0
  2 18  1  0  0  0  0
  2 25  1  0  0  0  0
  3 19  1  0  0  0  0
  3 26  1  0  0  0  0
  4 20  2  0  0  0  0
  5 23  2  0  0  0  0
  7  6  1  1  0  0  0
  6 23  1  0  0  0  0
  6 34  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 28  1  0  0  0  0
  8  9  1  0  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 13  1  0  0  0  0
 10 16  2  0  0  0  0
 11 12  1  0  0  0  0
 11 15  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 33  1  0  0  0  0
 16 20  1  0  0  0  0
 16 35  1  0  0  0  0
 17 21  1  0  0  0  0
 17 36  1  0  0  0  0
 18 19  2  0  0  0  0
 20 22  1  0  0  0  0
 21 22  2  0  0  0  0
 21 37  1  0  0  0  0
 22 27  1  0  0  0  0
 23 38  1  0  0  0  0
 24 39  1  0  0  0  0
 24 40  1  0  0  0  0
 24 41  1  0  0  0  0
 25 42  1  0  0  0  0
 25 43  1  0  0  0  0
 25 44  1  0  0  0  0
 26 45  1  0  0  0  0
 26 46  1  0  0  0  0
 26 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
59843659

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
686

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceJ6OAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAABggAAAABAAAgHgAQAAAADCzBmAYyBoLABACIAqBSkACCCAAgIAAAiIAOiMgNJyKEsRqEMCIl1hUKqYeQ8P8OoAABCAAYQABAAAIQADCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H20BNO5/c1-25-17-8-11-4-7-15(22-10-23)13-9-16(24)14(21)6-5-12(13)18(11)20(27-3)19(17)26-2/h5-6,8-10,15H,4,7H2,1-3H3,(H,22,23)/t15-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
AOLVAJSSRAXNGF-HNNXBMFYSA-N

> <PUBCHEM_EXACT_MASS>
365.1434529

> <PUBCHEM_MOLECULAR_FORMULA>
C20H20BNO5

> <PUBCHEM_MOLECULAR_WEIGHT>
365.2

> <PUBCHEM_OPENEYE_CAN_SMILES>
[B]C1=CC=C2C(=CC1=O)C(CCC3=CC(=C(C(=C32)OC)OC)OC)NC=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
[B]C1=CC=C2C(=CC1=O)[C@H](CCC3=CC(=C(C(=C32)OC)OC)OC)NC=O

> <PUBCHEM_CACTVS_TPSA>
73.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
365.1434529

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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  13  8
10  16  8
11  12  8
11  15  8
12  14  8
13  17  8
14  18  8
15  19  8
16  20  8
17  21  8
18  19  8
20  22  8
21  22  8
7  6  5

$$$$