57413109
  -OEChem-05102420492D

 32 35  0     1  0  0  0  0  0999 V2000
    2.8779   -2.8029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2392    2.5151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8454    3.3198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.8511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8522   -0.7004    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7542   -1.2213    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6523   -0.6935    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7459   -2.3062    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6362    0.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6855   -2.8487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6042   -1.2141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7702    0.8480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6209   -2.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8602    0.3412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5022    0.8480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7702    1.8480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5022    1.8480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6362    2.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8341    3.4229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0165   -1.6434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3801   -0.2544    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2107   -1.9931    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2882   -3.3247    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0865   -3.3216    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3140   -1.0084    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1351   -0.8938    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1614   -2.6028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0392    0.5380    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2332    2.1580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8755   -3.4229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4237    3.6146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7054    4.0294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  1  0  0  0
  1 30  1  0  0  0  0
  2 17  1  0  0  0  0
  2 19  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4 14  2  0  0  0  0
  5  6  1  0  0  0  0
  5 14  1  0  0  0  0
  5 25  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  6  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 21  1  6  0  0  0
  8 10  1  0  0  0  0
  8 22  1  0  0  0  0
  9 12  1  0  0  0  0
  9 15  2  0  0  0  0
 10 13  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 13  2  0  0  0  0
 11 26  1  0  0  0  0
 12 14  1  0  0  0  0
 12 16  2  0  0  0  0
 13 27  1  0  0  0  0
 15 17  1  0  0  0  0
 15 28  1  0  0  0  0
 16 18  1  0  0  0  0
 16 29  1  0  0  0  0
 17 18  2  0  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57413109

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
424

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByOAAAAAAAAAAAAAAAAAAAASAAAAA8QIAAAAAAAEixAAAAHgAQCAAADTzhmAcwDoLABgCIAiFSEACCCAAkIAAIiIEOjMgfNjKEtRukcSpk1hGeqYe63fPeoAABAAAQQABAAAIAACCAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H13NO4/c16-10-3-1-2-7-8-4-11-12(19-6-18-11)5-9(8)14(17)15-13(7)10/h1-2,4-5,7,10,13,16H,3,6H2,(H,15,17)/t7-,10-,13+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
ATCSOMLNRRZWNL-OHILOLKFSA-N

> <PUBCHEM_XLOGP3_AA>
1.1

> <PUBCHEM_EXACT_MASS>
259.08445790

> <PUBCHEM_MOLECULAR_FORMULA>
C14H13NO4

> <PUBCHEM_MOLECULAR_WEIGHT>
259.26

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C=CC2C(C1O)NC(=O)C3=CC4=C(C=C23)OCO4

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1C=C[C@H]2[C@@H]([C@@H]1O)NC(=O)C3=CC4=C(C=C23)OCO4

> <PUBCHEM_CACTVS_TPSA>
67.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
259.08445790

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
8  1  5
12  16  8
15  17  8
16  18  8
17  18  8
6  20  6
7  21  6
9  12  8
9  15  8

$$$$