53298381
  -OEChem-04202400022D

 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
    6.4927   -2.4221    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  2  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
    4.6523   -0.3266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6209   -1.9321    0.0000 C   0  0  2  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
    4.6362    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
    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
    6.1536   -1.6149    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
    7.0260   -2.1059    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
 10  1  1  6  0  0  0
  1 30  1  0  0  0  0
 11  2  1  1  0  0  0
  2 31  1  0  0  0  0
 13  3  1  6  0  0  0
  3 32  1  0  0  0  0
  4 20  1  0  0  0  0
  4 22  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 17  2  0  0  0  0
  7 19  1  0  0  0  0
  7 35  1  0  0  0  0
  8  9  1  0  0  0  0
  8 17  1  0  0  0  0
  8 28  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 23  1  1  0  0  0
 10 11  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 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 14  1  0  0  0  0
 13 26  1  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
 16 17  1  0  0  0  0
 16 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 29  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  2  0  0  0  0
 22 33  1  0  0  0  0
 22 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53298381

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
523

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByOAAAAAAAAAAAAAAAAAAAASAAAAA8QIAAAAAAAEixAAAAHgAQCAAADDzhmAcwDoLABgCIAiFSEACCCAAkIAAAiIEOjMgfNzaGtRukcWtn9hWfuQe6/f/eoAABCAAYQABAAAIQADCAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H13NO7/c16-6-1-5-4-2-7-13(22-3-21-7)11(18)8(4)14(20)15-9(5)12(19)10(6)17/h1-2,6,9-10,12,16-19H,3H2,(H,15,20)/t6-,9+,10+,12+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
LZAZURSABQIKGB-ZPRHFPMVSA-N

> <PUBCHEM_XLOGP3_AA>
-1.2

> <PUBCHEM_EXACT_MASS>
307.06920175

> <PUBCHEM_MOLECULAR_FORMULA>
C14H13NO7

> <PUBCHEM_MOLECULAR_WEIGHT>
307.25

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1OC2=C(O1)C(=C3C(=C2)C4=CC(C(C(C4NC3=O)O)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1OC2=C(O1)C(=C3C(=C2)C4=C[C@@H]([C@H]([C@@H]([C@@H]4NC3=O)O)O)O)O

> <PUBCHEM_CACTVS_TPSA>
129

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
307.06920175

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
10  1  6
15  16  8
15  18  8
16  19  8
18  20  8
19  21  8
11  2  5
20  21  8
13  3  6
9  23  5

$$$$