4970
  -OEChem-05082414192D

 45 49  0     1  0  0  0  0  0999 V2000
    4.5732   -3.4852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1278   -4.3346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5502    4.3267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0983    3.4885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7841   -0.7548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6501   -0.2548    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    4.6501   -1.2548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7841   -1.7548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5161    0.2452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5161    1.2452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9180   -1.2548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6501    1.7452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9180   -0.2548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7841    1.2452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8001   -2.7963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7841    0.2452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9021   -3.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6661    2.7867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0080   -1.7617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6501    0.7452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8741    1.7520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7681    3.3144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.7936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.8033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1585   -4.4340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5203    4.4340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8621   -1.8374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2607   -1.1472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7282   -0.3374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1267    0.3528    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1267    1.1375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7282    1.8278    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7060    0.3278    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3074   -0.3625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2066    3.0904    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4747   -1.4455    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2701    0.7452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6501    1.3652    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0301    0.7452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3407    1.4358    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619   -3.1112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0344   -5.0415    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7495   -4.6213    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6490    5.0405    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9307    4.6258    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 25  1  0  0  0  0
  2 17  1  0  0  0  0
  2 25  1  0  0  0  0
  3 22  1  0  0  0  0
  3 26  1  0  0  0  0
  4 23  1  0  0  0  0
  4 26  1  0  0  0  0
  5 16  2  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 11  2  0  0  0  0
  8 15  1  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 12  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 13  1  0  0  0  0
 11 19  1  0  0  0  0
 12 14  1  0  0  0  0
 12 18  2  0  0  0  0
 13 16  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 16  1  0  0  0  0
 14 21  2  0  0  0  0
 15 17  2  0  0  0  0
 17 24  1  0  0  0  0
 18 22  1  0  0  0  0
 18 35  1  0  0  0  0
 19 24  2  0  0  0  0
 19 36  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
 21 23  1  0  0  0  0
 21 40  1  0  0  0  0
 22 23  2  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
 26 44  1  0  0  0  0
 26 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4970

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
542

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OAAAAAAAAAAAAAAAAAAAASJAAAAwYAAAAAAAAEixQAAAHgAAAAAADATBmAcyDoMABACIAqBSAACCCAAkIAAIiAEOjMgdJjKEtRukMSpmwBGOqYe63fLOoAABAAAYQABAAAIAADCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
15-methyl-7,9,19,21-tetraoxa-15-azapentacyclo[15.7.0.04,12.06,10.018,22]tetracosa-1(17),4,6(10),11,18(22),23-hexaen-3-one

> <PUBCHEM_IUPAC_CAS_NAME>
15-methyl-7,9,19,21-tetraoxa-15-azapentacyclo[15.7.0.04,12.06,10.018,22]tetracosa-1(17),4,6(10),11,18(22),23-hexaen-3-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
15-methyl-7,9,19,21-tetraoxa-15-azapentacyclo[15.7.0.0<SUP>4,12</SUP>.0<SUP>6,10</SUP>.0<SUP>18,22</SUP>]tetracosa-1(17),4,6(10),11,18(22),23-hexaen-3-one

> <PUBCHEM_IUPAC_NAME>
15-methyl-7,9,19,21-tetraoxa-15-azapentacyclo[15.7.0.04,12.06,10.018,22]tetracosa-1(17),4,6(10),11,18(22),23-hexaen-3-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
15-methyl-7,9,19,21-tetraoxa-15-azapentacyclo[15.7.0.04,12.06,10.018,22]tetracosa-1(17),4,6(10),11,18(22),23-hexaen-3-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
15-methyl-7,9,19,21-tetraoxa-15-azapentacyclo[15.7.0.04,12.06,10.018,22]tetracosa-1(17),4,6(10),11,18(22),23-hexaen-3-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H19NO5/c1-21-5-4-13-7-18-19(25-10-24-18)8-14(13)16(22)6-12-2-3-17-20(15(12)9-21)26-11-23-17/h2-3,7-8H,4-6,9-11H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
GPTFURBXHJWNHR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.8

> <PUBCHEM_EXACT_MASS>
353.12632271

> <PUBCHEM_MOLECULAR_FORMULA>
C20H19NO5

> <PUBCHEM_MOLECULAR_WEIGHT>
353.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1CCC2=CC3=C(C=C2C(=O)CC4=C(C1)C5=C(C=C4)OCO5)OCO3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1CCC2=CC3=C(C=C2C(=O)CC4=C(C1)C5=C(C=C4)OCO5)OCO3

> <PUBCHEM_CACTVS_TPSA>
57.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
353.12632271

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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  19  8
12  14  8
12  18  8
14  21  8
15  17  8
17  24  8
18  22  8
19  24  8
21  23  8
22  23  8
8  11  8
8  15  8

$$$$