57413192
  -OEChem-05112408582D

 39 42  0     1  0  0  0  0  0999 V2000
    2.8779   -1.8646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2392    3.4534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8454    4.2581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.7895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0061   -3.3612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8522    0.2379    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7542   -0.2829    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6523    0.2448    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7459   -1.3679    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6362    1.2863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6855   -1.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6042   -0.2758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7702    1.7863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6209   -1.3607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8602    1.2795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5022    1.7863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7702    2.7863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5022    2.7863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6362    3.2863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8741   -2.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8341    4.3612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0023   -4.3612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0165   -0.7051    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3801    0.6839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2107   -1.0548    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2882   -2.3864    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0865   -2.3833    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1351    0.0445    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3140   -0.0700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1614   -1.6644    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0392    1.4763    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2332    3.0963    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0839   -3.4480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4851   -2.7592    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4237    4.5530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7054    4.9677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3823   -4.3588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9999   -4.9812    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6223   -4.3636    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  1  1  1  0  0  0
  1 20  1  0  0  0  0
  2 18  1  0  0  0  0
  2 21  1  0  0  0  0
  3 19  1  0  0  0  0
  3 21  1  0  0  0  0
  4 15  2  0  0  0  0
  5 20  1  0  0  0  0
  5 22  1  0  0  0  0
  6  7  1  0  0  0  0
  6 15  1  0  0  0  0
  6 29  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 23  1  6  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 24  1  6  0  0  0
  9 11  1  0  0  0  0
  9 25  1  0  0  0  0
 10 13  1  0  0  0  0
 10 16  2  0  0  0  0
 11 14  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 14  2  0  0  0  0
 12 28  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  2  0  0  0  0
 14 30  1  0  0  0  0
 16 18  1  0  0  0  0
 16 31  1  0  0  0  0
 17 19  1  0  0  0  0
 17 32  1  0  0  0  0
 18 19  2  0  0  0  0
 20 33  1  0  0  0  0
 20 34  1  0  0  0  0
 21 35  1  0  0  0  0
 21 36  1  0  0  0  0
 22 37  1  0  0  0  0
 22 38  1  0  0  0  0
 22 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57413192

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
468

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OAAAAAAAAAAAAAAAAAAAASAAAAA8QIAAAAAAAEixAAAAHgAQAAAADTzhmAcyDoLABACIAiFSEACCCAAkIAAIiIEOjMgfJjKEtRulMSpk1hGeqYe63fPeoAABAAAQQABAAAIAACCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(4R,4aS,11bR)-4-(methoxymethoxy)-4,4a,5,11b-tetrahydro-3H-[1,3]dioxolo[4,5-j]phenanthridin-6-one

> <PUBCHEM_IUPAC_CAS_NAME>
(4R,4aS,11bR)-4-(methoxymethoxy)-4,4a,5,11b-tetrahydro-3H-[1,3]dioxolo[4,5-j]phenanthridin-6-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
(4<I>R</I>,4<I>a</I><I>S</I>,11<I>b</I><I>R</I>)-4-(methoxymethoxy)-4,4<I>a</I>,5,11<I>b</I>-tetrahydro-3<I>H</I>-[1,3]dioxolo[4,5-j]phenanthridin-6-one

> <PUBCHEM_IUPAC_NAME>
(4R,4aS,11bR)-4-(methoxymethoxy)-4,4a,5,11b-tetrahydro-3H-[1,3]dioxolo[4,5-j]phenanthridin-6-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(4R,4aS,11bR)-4-(methoxymethoxy)-4,4a,5,11b-tetrahydro-3H-[1,3]dioxolo[4,5-j]phenanthridin-6-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(4R,4aS,11bR)-4-(methoxymethoxy)-4,4a,5,11b-tetrahydro-3H-[1,3]dioxolo[4,5-j]phenanthridin-6-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H17NO5/c1-19-7-20-12-4-2-3-9-10-5-13-14(22-8-21-13)6-11(10)16(18)17-15(9)12/h2-3,5-6,9,12,15H,4,7-8H2,1H3,(H,17,18)/t9-,12-,15+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
CMLVPKDKUZLVRM-BCQZVRRWSA-N

> <PUBCHEM_XLOGP3_AA>
1.6

> <PUBCHEM_EXACT_MASS>
303.11067264

> <PUBCHEM_MOLECULAR_FORMULA>
C16H17NO5

> <PUBCHEM_MOLECULAR_WEIGHT>
303.31

> <PUBCHEM_OPENEYE_CAN_SMILES>
COCOC1CC=CC2C1NC(=O)C3=CC4=C(C=C23)OCO4

> <PUBCHEM_OPENEYE_ISO_SMILES>
COCO[C@@H]1CC=C[C@H]2[C@@H]1NC(=O)C3=CC4=C(C=C23)OCO4

> <PUBCHEM_CACTVS_TPSA>
66

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
303.11067264

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
9  1  5
10  13  8
10  16  8
13  17  8
16  18  8
17  19  8
18  19  8
7  23  6
8  24  6

$$$$