44584631
  -OEChem-04252406272D

 33 36  0     1  0  0  0  0  0999 V2000
    6.4604   -0.7045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4927   -2.7959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2392    2.5081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8454    3.3128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.8442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8522   -0.7074    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6523   -0.7005    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7542   -1.2282    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6042   -1.2211    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6362    0.3410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6209   -2.3060    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7459   -2.3132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7702    0.8410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6855   -2.8557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8602    0.3342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5022    0.8410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7702    1.8410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5022    1.8410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6362    2.3410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8341    3.4159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3801   -0.2614    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0165   -1.6504    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5911   -0.6013    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1536   -1.9888    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2077   -2.6211    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3140   -1.0154    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6879   -3.4757    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0392    0.5310    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2332    2.1510    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0032   -1.0041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4998   -3.4159    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4237    3.6076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7054    4.0224    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  6  0  0  0
  2 31  1  0  0  0  0
  3 18  1  0  0  0  0
  3 20  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5 15  2  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  6 26  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 21  1  6  0  0  0
  8 12  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 16  2  0  0  0  0
 11 14  1  0  0  0  0
 11 24  1  0  0  0  0
 12 14  2  0  0  0  0
 12 25  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
 16 18  1  0  0  0  0
 16 28  1  0  0  0  0
 17 19  1  0  0  0  0
 17 29  1  0  0  0  0
 18 19  2  0  0  0  0
 20 32  1  0  0  0  0
 20 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44584631

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
453

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByOAAAAAAAAAAAAAAAAAAAASAAAAA8QIAAAAAAAEixAAAAHgAQCAAADTzhmAcwDoLABgCIAiFSEACCCAAkIAAIiIEOjMgdNjKEtRukcSpm1hGPuYe6/f/eoAABAAAQQABAAAIAACCAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H13NO5/c16-9-2-1-8-12(13(9)17)6-3-10-11(20-5-19-10)4-7(6)14(18)15-8/h1-4,8-9,12-13,16-17H,5H2,(H,15,18)/t8-,9+,12+,13-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
UJOSGFCSMQYABC-ZFWZSOMGSA-N

> <PUBCHEM_XLOGP3_AA>
-0.2

> <PUBCHEM_EXACT_MASS>
275.07937252

> <PUBCHEM_MOLECULAR_FORMULA>
C14H13NO5

> <PUBCHEM_MOLECULAR_WEIGHT>
275.26

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1OC2=C(O1)C=C3C(=C2)C4C(C=CC(C4O)O)NC3=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1OC2=C(O1)C=C3C(=C2)[C@@H]4[C@H](C=C[C@H]([C@@H]4O)O)NC3=O

> <PUBCHEM_CACTVS_TPSA>
88

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
275.07937252

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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
11  2  6
7  21  6
8  22  5

$$$$