71231918
  -OEChem-05082416452D

 34 37  0     1  0  0  0  0  0999 V2000
    2.8779   -2.4360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6894   -3.4818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2392    2.8820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8454    3.6867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.2180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9042    2.7149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8522   -0.3336    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7542   -0.8544    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7459   -1.9393    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6523   -0.3266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6855   -2.4818    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6209   -1.9321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6362    0.7149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6042   -0.8472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7702    1.2149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8602    0.7080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5022    1.2149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7702    2.2149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5022    2.2149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6362    2.7149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8341    3.7898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0165   -1.2765    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2107   -1.6262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1492   -2.7929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8390   -2.5125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2301   -1.8166    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1351   -0.5270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3140   -0.6415    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0392    0.9049    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8755   -3.0560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2275   -3.7898    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4237    3.9815    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7054    4.3962    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9042    3.3349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  1  1  1  0  0  0
  1 30  1  0  0  0  0
 11  2  1  1  0  0  0
  2 31  1  0  0  0  0
  3 19  1  0  0  0  0
  3 21  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5 16  2  0  0  0  0
  6 18  1  0  0  0  0
  6 34  1  0  0  0  0
  7  8  1  0  0  0  0
  7 16  1  0  0  0  0
  7 28  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 22  1  1  0  0  0
  9 11  1  0  0  0  0
  9 23  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 11 12  1  0  0  0  0
 11 24  1  0  0  0  0
 12 14  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  2  0  0  0  0
 14 27  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 29  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  2  0  0  0  0
 21 32  1  0  0  0  0
 21 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71231918

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
494

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByOAAAAAAAAAAAAAAAAAAAASAAAAA8QIAAAAAAAEixAAAAHgAQCAAADDzhmAcwDoLABgCIAiFSEACCCAAkIAAAiIEOjMgfNzaGtRukcWtn9hWfuQe6/f/eoAABCAAYQABAAAIQADCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3R,4S,4aR)-3,4,7-trihydroxy-3,4,4a,5-tetrahydro-2H-[1,3]dioxolo[4,5-j]phenanthridin-6-one

> <PUBCHEM_IUPAC_CAS_NAME>
(3R,4S,4aR)-3,4,7-trihydroxy-3,4,4a,5-tetrahydro-2H-[1,3]dioxolo[4,5-j]phenanthridin-6-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
(3<I>R</I>,4<I>S</I>,4<I>a</I><I>R</I>)-3,4,7-trihydroxy-3,4,4<I>a</I>,5-tetrahydro-2<I>H</I>-[1,3]dioxolo[4,5-j]phenanthridin-6-one

> <PUBCHEM_IUPAC_NAME>
(3R,4S,4aR)-3,4,7-trihydroxy-3,4,4a,5-tetrahydro-2H-[1,3]dioxolo[4,5-j]phenanthridin-6-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3R,4S,4aR)-3,4,7-tris(oxidanyl)-3,4,4a,5-tetrahydro-2H-[1,3]dioxolo[4,5-j]phenanthridin-6-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3R,4S,4aR)-3,4,7-trihydroxy-3,4,4a,5-tetrahydro-2H-[1,3]dioxolo[4,5-j]phenanthridin-6-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H13NO6/c16-7-2-1-5-6-3-8-13(21-4-20-8)12(18)9(6)14(19)15-10(5)11(7)17/h1,3,7,10-11,16-18H,2,4H2,(H,15,19)/t7-,10-,11-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
CPOVEYLJEXWWDA-AVPPRXQKSA-N

> <PUBCHEM_XLOGP3_AA>
0

> <PUBCHEM_EXACT_MASS>
291.07428713

> <PUBCHEM_MOLECULAR_FORMULA>
C14H13NO6

> <PUBCHEM_MOLECULAR_WEIGHT>
291.26

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C=C2C(C(C1O)O)NC(=O)C3=C(C4=C(C=C23)OCO4)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1C=C2[C@H]([C@@H]([C@@H]1O)O)NC(=O)C3=C(C4=C(C=C23)OCO4)O

> <PUBCHEM_CACTVS_TPSA>
108

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
291.07428713

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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
13  15  8
13  17  8
15  18  8
17  19  8
18  20  8
19  20  8
11  2  5
8  22  5

$$$$