71231912
  -OEChem-04262406482D

 37 40  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
    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  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
    5.6209   -1.9321    0.0000 C   0  0  2  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
    5.6042   -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
    6.4927   -2.4221    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
    6.1889   -2.9625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0332   -2.7258    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7964   -1.8816    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
    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
  9  1  1  1  0  0  0
  1 33  1  0  0  0  0
 10  2  1  1  0  0  0
  2 34  1  0  0  0  0
  3 20  1  0  0  0  0
  3 22  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5 17  2  0  0  0  0
  6 19  1  0  0  0  0
  6 37  1  0  0  0  0
  7  8  1  0  0  0  0
  7 17  1  0  0  0  0
  7 28  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 23  1  1  0  0  0
  9 10  1  0  0  0  0
  9 24  1  0  0  0  0
 10 11  1  0  0  0  0
 10 25  1  0  0  0  0
 11 13  1  0  0  0  0
 11 16  1  6  0  0  0
 11 26  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 27  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  2  0  0  0  0
 15 17  1  0  0  0  0
 15 19  2  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 18 20  1  0  0  0  0
 18 32  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  2  0  0  0  0
 22 35  1  0  0  0  0
 22 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71231912

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
522

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByOAAAAAAAAAAAAAAAAAAAASAAAAA8QIAAAAAAAEixAAAAHgAQCAAADTzhmAcyDoLABgCIAiFSEACCCAAkIAAAiIEOjMgfNzaGtRukcWtn9hWfuQe6/f/eoAABCAAYQABAAAIQADCAAAAAAAAAAA==

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H15NO6/c1-5-2-7-6-3-8-14(22-4-21-8)12(18)9(6)15(20)16-10(7)13(19)11(5)17/h2-3,5,10-11,13,17-19H,4H2,1H3,(H,16,20)/t5-,10+,11+,13-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
TZEDHTOYQJVZGM-IQCAYVNWSA-N

> <PUBCHEM_XLOGP3_AA>
0.3

> <PUBCHEM_EXACT_MASS>
305.08993720

> <PUBCHEM_MOLECULAR_FORMULA>
C15H15NO6

> <PUBCHEM_MOLECULAR_WEIGHT>
305.28

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1C=C2C(C(C1O)O)NC(=O)C3=C(C4=C(C=C23)OCO4)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H]1C=C2[C@H]([C@@H]([C@@H]1O)O)NC(=O)C3=C(C4=C(C=C23)OCO4)O

> <PUBCHEM_CACTVS_TPSA>
108

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
305.08993720

> <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>
9  1  5
11  16  6
14  15  8
14  18  8
15  19  8
18  20  8
19  21  8
10  2  5
20  21  8
8  23  5

$$$$