44330339
  -OEChem-05092406062D

 35 38  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
    2.0000    1.2180    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
    2.8522   -0.3336    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6523   -0.3266    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7542   -0.8544    0.0000 C   0  0  2  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
    5.6042   -0.8472    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
    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
    5.3801    0.1125    0.0000 H   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
    6.2166   -0.9439    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8042   -0.2604    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
    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
    3.2332    2.5249    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
  9  1  1  1  0  0  0
  1 31  1  0  0  0  0
 11  2  1  1  0  0  0
  2 33  1  0  0  0  0
  3 18  1  0  0  0  0
  3 20  1  0  0  0  0
  4 15  2  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  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 10  1  0  0  0  0
  7 13  1  0  0  0  0
  7 21  1  6  0  0  0
  8  9  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 12  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 12  1  0  0  0  0
 11 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  2  0  0  0  0
 14 15  1  0  0  0  0
 14 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 30  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 34  1  0  0  0  0
 20 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44330339

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
416

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByOAAAAAAAAAAAAAAAAAAAASAAAAA8YIAAAAAAAEixAAAAHgAQCAAADTzhmAcwDoLABgCIAiFSEACCCAAkIAAAiIEOjMgfNjKEtRukcSpm1hGfqYe63fPeoAABAAAQQABAAAIEACSgAAAAAAAAAA==

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H15NO5/c16-9-2-1-6-7-3-10-11(20-5-19-10)4-8(7)14(18)15-12(6)13(9)17/h3-4,6,9,12-13,16-17H,1-2,5H2,(H,15,18)/t6-,9-,12-,13-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
BDKNNLKDSBFEAW-PKYQGKNXSA-N

> <PUBCHEM_XLOGP3_AA>
0.2

> <PUBCHEM_EXACT_MASS>
277.09502258

> <PUBCHEM_MOLECULAR_FORMULA>
C14H15NO5

> <PUBCHEM_MOLECULAR_WEIGHT>
277.27

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CC(C(C2C1C3=CC4=C(C=C3C(=O)N2)OCO4)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1C[C@H]([C@H]([C@H]2[C@H]1C3=CC4=C(C=C3C(=O)N2)OCO4)O)O

> <PUBCHEM_CACTVS_TPSA>
88

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
277.09502258

> <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
13  14  8
13  16  8
14  17  8
16  18  8
17  19  8
18  19  8
11  2  5
7  21  6
8  22  5

$$$$