110635
  -OEChem-05072405462D

 48 53  0     1  0  0  0  0  0999 V2000
    7.0213   -3.5696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2788    0.3005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7995    2.3735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7226    3.5696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9654   -0.8864    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5124    0.2311    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3618   -2.4134    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6564   -1.8374    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2962   -0.1432    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6782   -2.0453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3181   -0.3511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0091   -1.3022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3413   -2.6222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0150   -1.2996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9808   -0.6541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6053    0.8078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6837   -1.4228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7086   -0.3539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3334   -2.0791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5834    1.0158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9361    1.5510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6994   -0.1222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0281   -3.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8924    1.9668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3191   -1.8708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2451    2.5020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.8857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2233    2.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6947    3.3620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3875   -2.6438    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9027   -0.0143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1524   -2.3739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9105   -2.6202    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5113    0.8511    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2319   -1.7124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0629   -0.9323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9983    0.5550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5313   -2.6667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3297    1.4221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5152    0.4698    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5658   -3.5722    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4412   -3.6215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904   -2.7461    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9056   -2.3327    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8303    2.9628    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3942   -0.7539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3147    3.3622    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7597    3.9786    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 15  2  0  0  0  0
  3 24  1  0  0  0  0
  3 29  1  0  0  0  0
  4 28  1  0  0  0  0
  4 29  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 15  1  0  0  0  0
  6 11  1  0  0  0  0
  6 18  1  0  0  0  0
  6 34  1  0  0  0  0
  7 13  1  0  0  0  0
  7 17  1  0  0  0  0
  7 23  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 30  1  6  0  0  0
  9 11  1  0  0  0  0
  9 16  1  1  0  0  0
  9 31  1  0  0  0  0
 10 12  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 12  2  0  0  0  0
 12 14  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  2  0  0  0  0
 15 17  1  0  0  0  0
 16 20  2  0  0  0  0
 16 21  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 18 22  2  0  0  0  0
 19 25  1  0  0  0  0
 19 38  1  0  0  0  0
 20 24  1  0  0  0  0
 20 37  1  0  0  0  0
 21 26  2  0  0  0  0
 21 39  1  0  0  0  0
 22 27  1  0  0  0  0
 22 40  1  0  0  0  0
 23 41  1  0  0  0  0
 23 42  1  0  0  0  0
 23 43  1  0  0  0  0
 24 28  2  0  0  0  0
 25 27  2  0  0  0  0
 25 44  1  0  0  0  0
 26 28  1  0  0  0  0
 26 45  1  0  0  0  0
 27 46  1  0  0  0  0
 29 47  1  0  0  0  0
 29 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
110635

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
702

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAAWJAAAA8eIEAAAAAAFix9AAAHgAQAAAADCzBngcyzvPJlACoAyVyVACCiCAhIiAImSG+7JgdZvLEsbu0MCpk1hHO6Ae42fOeoAABAAACQABAAAIAAASAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R,8R)-2-(1,3-benzodioxol-5-yl)-6-methyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

> <PUBCHEM_IUPAC_CAS_NAME>
(2R,8R)-2-(1,3-benzodioxol-5-yl)-6-methyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>R</I>,8<I>R</I>)-2-(1,3-benzodioxol-5-yl)-6-methyl-3,6,17-triazatetracyclo[8.7.0.0<SUP>3,8</SUP>.0<SUP>11,16</SUP>]heptadeca-1(10),11,13,15-tetraene-4,7-dione

> <PUBCHEM_IUPAC_NAME>
(2R,8R)-2-(1,3-benzodioxol-5-yl)-6-methyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R,8R)-2-(1,3-benzodioxol-5-yl)-6-methyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R,8R)-2-(1,3-benzodioxol-5-yl)-6-methyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-quinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H19N3O4/c1-24-10-19(26)25-16(22(24)27)9-14-13-4-2-3-5-15(13)23-20(14)21(25)12-6-7-17-18(8-12)29-11-28-17/h2-8,16,21,23H,9-11H2,1H3/t16-,21-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
WOXKDUGGOYFFRN-IIBYNOLFSA-N

> <PUBCHEM_XLOGP3_AA>
2.3

> <PUBCHEM_EXACT_MASS>
389.13755610

> <PUBCHEM_MOLECULAR_FORMULA>
C22H19N3O4

> <PUBCHEM_MOLECULAR_WEIGHT>
389.4

> <PUBCHEM_REFERENCE_STANDARDIZATION>
Bypass - this structure was created from CID 110635

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1CC(=O)N2C(C1=O)CC3=C(C2C4=CC5=C(C=C4)OCO5)NC6=CC=CC=C36

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1CC(=O)N2[C@@H](C1=O)CC3=C([C@H]2C4=CC5=C(C=C4)OCO5)NC6=CC=CC=C36

> <PUBCHEM_CACTVS_TPSA>
74.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
389.13755610

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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  12  8
12  14  8
14  18  8
14  19  8
16  20  8
16  21  8
18  22  8
19  25  8
20  24  8
21  26  8
22  27  8
24  28  8
25  27  8
26  28  8
6  11  8
6  18  8
8  30  6
9  16  5

$$$$