57413111
  -OEChem-05112413382D

 36 39  0     1  0  0  0  0  0999 V2000
    6.4604   -0.6975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8779   -2.8029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4927   -2.7890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.8511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2392    2.5151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8454    3.3198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8522   -0.7004    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6523   -0.6935    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7542   -1.2213    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6042   -1.2141    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7459   -2.3062    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6209   -2.2990    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6855   -2.8487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6362    0.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7702    0.8480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8602    0.3412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5022    0.8480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7702    1.8480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5022    1.8480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6362    2.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8341    3.4229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3801   -0.2544    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0165   -1.6434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1464   -1.5148    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2107   -1.9931    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1536   -1.9818    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2882   -3.3247    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0865   -3.3216    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3140   -1.0084    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0392    0.5380    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0032   -0.9971    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8755   -3.4229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4998   -3.4089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2332    2.1580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4237    3.6146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7054    4.0294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  1  1  6  0  0  0
  1 31  1  0  0  0  0
 11  2  1  1  0  0  0
  2 32  1  0  0  0  0
 12  3  1  6  0  0  0
  3 33  1  0  0  0  0
  4 16  2  0  0  0  0
  5 19  1  0  0  0  0
  5 21  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  1  0  0  0  0
  7 16  1  0  0  0  0
  7 29  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  8 22  1  6  0  0  0
  9 11  1  0  0  0  0
  9 23  1  6  0  0  0
 10 12  1  0  0  0  0
 10 24  1  0  0  0  0
 11 13  1  0  0  0  0
 11 25  1  0  0  0  0
 12 13  1  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  2  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 30  1  0  0  0  0
 18 20  1  0  0  0  0
 18 34  1  0  0  0  0
 19 20  2  0  0  0  0
 21 35  1  0  0  0  0
 21 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57413111

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
445

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByOAAAAAAAAAAAAAAAAAAAASAAAAA8YIAAAAAAAEixAAAAHgAQCAAADTzhmAcwDoLABgCIAiFSEACCCAAkIAAAiIEOjMgfNjKEtRukcSpn1hGfqYf6/f/eoAABAAAQQABCgAIUADSgAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1S,2R,4R,4aS,11bR)-1,2,4-trihydroxy-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-6-one

> <PUBCHEM_IUPAC_CAS_NAME>
(1S,2R,4R,4aS,11bR)-1,2,4-trihydroxy-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-6-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
(1<I>S</I>,2<I>R</I>,4<I>R</I>,4<I>a</I><I>S</I>,11<I>b</I><I>R</I>)-1,2,4-trihydroxy-2,3,4,4<I>a</I>,5,11<I>b</I>-hexahydro-1<I>H</I>-[1,3]dioxolo[4,5-j]phenanthridin-6-one

> <PUBCHEM_IUPAC_NAME>
(1S,2R,4R,4aS,11bR)-1,2,4-trihydroxy-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-6-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1S,2R,4R,4aS,11bR)-1,2,4-tris(oxidanyl)-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-6-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1S,2R,4R,4aS,11bR)-1,2,4-trihydroxy-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-6-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H15NO6/c16-7-3-8(17)13(18)11-5-1-9-10(21-4-20-9)2-6(5)14(19)15-12(7)11/h1-2,7-8,11-13,16-18H,3-4H2,(H,15,19)/t7-,8-,11-,12-,13-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
BTYQWSMDYZQIRL-ORKLKTCESA-N

> <PUBCHEM_XLOGP3_AA>
-0.8

> <PUBCHEM_EXACT_MASS>
293.08993720

> <PUBCHEM_MOLECULAR_FORMULA>
C14H15NO6

> <PUBCHEM_MOLECULAR_WEIGHT>
293.27

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C(C2C(C(C1O)O)C3=CC4=C(C=C3C(=O)N2)OCO4)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1[C@H]([C@@H]2[C@H]([C@@H]([C@@H]1O)O)C3=CC4=C(C=C3C(=O)N2)OCO4)O

> <PUBCHEM_CACTVS_TPSA>
108

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
293.08993720

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <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  1  6
14  15  8
14  17  8
15  18  8
17  19  8
18  20  8
19  20  8
11  2  5
12  3  6
8  22  6
9  23  6

$$$$