46241271
  -OEChem-05132415142D

 39 42  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
    6.4927   -2.4221    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
    7.3359   -0.8139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4412    0.6692    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
    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
    2.8522   -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
    5.6042   -0.8472    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
    5.6209   -1.9321    0.0000 C   0  0  1  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
    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
    6.4604   -0.3306    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
    5.5911   -0.2274    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
    6.1536   -1.6149    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
    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
    6.4998   -3.0420    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
    3.2332    2.5249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8668   -0.4936    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
 13  1  1  1  0  0  0
  1 33  1  0  0  0  0
 14  2  1  6  0  0  0
  2 34  1  0  0  0  0
 15  3  1  1  0  0  0
  3 35  1  0  0  0  0
  4 18  1  0  0  0  0
  4 37  1  0  0  0  0
  5 18  2  0  0  0  0
  6 19  2  0  0  0  0
  7 22  1  0  0  0  0
  7 24  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 11  1  0  0  0  0
  9 19  1  0  0  0  0
  9 31  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 16  1  0  0  0  0
 10 25  1  6  0  0  0
 11 13  1  0  0  0  0
 11 26  1  1  0  0  0
 12 14  1  0  0  0  0
 12 18  1  1  0  0  0
 12 27  1  0  0  0  0
 13 15  1  0  0  0  0
 13 28  1  0  0  0  0
 14 15  1  0  0  0  0
 14 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 17  1  0  0  0  0
 16 20  2  0  0  0  0
 17 19  1  0  0  0  0
 17 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 32  1  0  0  0  0
 21 23  1  0  0  0  0
 21 36  1  0  0  0  0
 22 23  2  0  0  0  0
 24 38  1  0  0  0  0
 24 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
46241271

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
556

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByPAAAAAAAAAAAAAAAAAAAASAAAAA8YIAAAAAAAEixAAAAHgAQCAAADTzhmAcwDoLABgCIAiHSGACCCAAkIAAAiIEOjMgfNjaEtRukcSpn9hGfqYf+/ffeoAABAAAQQABAgAKUADSgAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1R,2S,3R,4S,4aR,11bR)-2,3,4-trihydroxy-6-oxo-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridine-1-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(1R,2S,3R,4S,4aR,11bR)-2,3,4-trihydroxy-6-oxo-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridine-1-carboxylic acid

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

> <PUBCHEM_IUPAC_NAME>
(1R,2S,3R,4S,4aR,11bR)-2,3,4-trihydroxy-6-oxo-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridine-1-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1R,2S,3R,4S,4aR,11bR)-2,3,4-tris(oxidanyl)-6-oxidanylidene-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridine-1-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1R,2S,3R,4S,4aR,11bR)-2,3,4-trihydroxy-6-keto-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridine-1-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H15NO8/c17-11-9(15(21)22)8-4-1-6-7(24-3-23-6)2-5(4)14(20)16-10(8)12(18)13(11)19/h1-2,8-13,17-19H,3H2,(H,16,20)(H,21,22)/t8-,9+,10+,11-,12-,13+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
ZOYIACAVKZDTDR-JQPUBBMISA-N

> <PUBCHEM_XLOGP3_AA>
-1.1

> <PUBCHEM_EXACT_MASS>
337.07976644

> <PUBCHEM_MOLECULAR_FORMULA>
C15H15NO8

> <PUBCHEM_MOLECULAR_WEIGHT>
337.28

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1OC2=C(O1)C=C3C(=C2)C4C(C(C(C(C4NC3=O)O)O)O)C(=O)O

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

> <PUBCHEM_CACTVS_TPSA>
146

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
337.07976644

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <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>
13  1  5
10  25  6
11  26  5
12  18  5
16  17  8
16  20  8
17  21  8
14  2  6
20  22  8
21  23  8
22  23  8
15  3  5

$$$$