1789058
  -OEChem-04262414402D

 43 46  0     0  0  0  0  0  0999 V2000
    4.6660   -4.2556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5442    1.3137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0116    3.2556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4501   -0.2071    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7782    0.2759    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.2556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -1.7556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -1.7556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6500   -0.2141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -2.7556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4421   -1.2487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -2.7556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -3.2556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5480    0.3137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7667    1.2758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3903   -3.2525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2814   -1.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -1.2209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -3.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8949    1.7658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2558   -2.7683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.7348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.7764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8834    2.7657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.2556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9882    0.1008    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2449   -0.0403    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3784    1.1752    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9720    1.8608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3857   -3.8725    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8280   -1.4843    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -0.6010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2831    1.8664    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6896    1.1807    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -3.9102    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7865   -3.0888    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -1.4227    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -3.0885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4951    2.6651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0886    3.3507    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200    4.2627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9929    4.8755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3801    4.2484    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 14  2  0  0  0  0
  3 24  1  0  0  0  0
  3 25  1  0  0  0  0
  4 11  1  0  0  0  0
  4 14  1  0  0  0  0
  4 26  1  0  0  0  0
  5  9  1  0  0  0  0
  5 15  1  0  0  0  0
  5 27  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 18  2  0  0  0  0
  9 14  1  0  0  0  0
 10 13  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  2  0  0  0  0
 12 13  1  0  0  0  0
 12 19  2  0  0  0  0
 15 20  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 16 21  2  0  0  0  0
 16 30  1  0  0  0  0
 17 21  1  0  0  0  0
 17 31  1  0  0  0  0
 18 22  1  0  0  0  0
 18 32  1  0  0  0  0
 19 23  1  0  0  0  0
 19 35  1  0  0  0  0
 20 24  1  0  0  0  0
 20 33  1  0  0  0  0
 20 34  1  0  0  0  0
 21 36  1  0  0  0  0
 22 23  2  0  0  0  0
 22 37  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
 25 41  1  0  0  0  0
 25 42  1  0  0  0  0
 25 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1789058

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
586

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAAAAAAAwYMEAAAAAAADBQAAAHgAQAAAADAzhmAYywILABACIAqVSUACCAAAlAgAIiIGIZMgIYDLAlbGUIQhilADIyYcciMCOgAAAQAASAACAAASAACQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
16-(3-methoxypropylamino)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaene-8,15-dione

> <PUBCHEM_IUPAC_CAS_NAME>
16-(3-methoxypropylamino)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaene-8,15-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
16-(3-methoxypropylamino)-14-azatetracyclo[7.7.1.0<SUP>2,7</SUP>.0<SUP>13,17</SUP>]heptadeca-1(16),2,4,6,9(17),10,12-heptaene-8,15-dione

> <PUBCHEM_IUPAC_NAME>
16-(3-methoxypropylamino)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaene-8,15-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
16-(3-methoxypropylamino)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaene-8,15-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
16-(3-methoxypropylamino)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaene-8,15-quinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H18N2O3/c1-25-11-5-10-21-18-17-12-6-2-3-7-13(12)19(23)14-8-4-9-15(16(14)17)22-20(18)24/h2-4,6-9,21H,5,10-11H2,1H3,(H,22,24)

> <PUBCHEM_IUPAC_INCHIKEY>
SGAPBLVHCYMHCF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.4

> <PUBCHEM_EXACT_MASS>
334.13174244

> <PUBCHEM_MOLECULAR_FORMULA>
C20H18N2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
334.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
COCCCNC1=C2C3=CC=CC=C3C(=O)C4=C2C(=CC=C4)NC1=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
COCCCNC1=C2C3=CC=CC=C3C(=O)C4=C2C(=CC=C4)NC1=O

> <PUBCHEM_CACTVS_TPSA>
67.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
334.13174244

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
10  16  8
11  17  8
12  19  8
16  21  8
17  21  8
18  22  8
19  23  8
22  23  8
4  11  8
4  14  8
6  7  8
6  9  8
7  10  8
7  11  8
8  12  8
8  18  8
9  14  8

$$$$