71166942
  -OEChem-05032421542D

 33 36  0     1  0  0  0  0  0999 V2000
    6.2392    2.2280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8454    3.0327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8522   -0.9875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6523   -0.9806    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7542   -1.5083    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.6042   -1.5012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7459   -2.5933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6209   -2.5861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6855   -3.1358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6362    0.0609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7702    0.5609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8602    0.0541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5022    0.5609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7702    1.5609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5022    1.5609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6362    2.0609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8341    3.1358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1831   -0.6603    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2161   -1.8163    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2166   -1.5979    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8042   -0.9144    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1358   -2.4825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5323   -3.1754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8390   -3.1665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2301   -2.4706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2882   -3.6118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0865   -3.6087    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3140   -1.2954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0392    0.2509    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2332    1.8709    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4237    3.3276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7054    3.7423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 18  1  0  0  0  0
  2 17  1  0  0  0  0
  2 18  1  0  0  0  0
  3 13  2  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 29  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 10  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  2  0  0  0  0
 12 13  1  0  0  0  0
 12 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 30  1  0  0  0  0
 15 17  1  0  0  0  0
 15 31  1  0  0  0  0
 16 17  2  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71166942

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
359

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByMAAAAAAAAAAAAAAAAAAAASAAAAA8YIAAAAAAAEixAAAAHgAQAAAADSzBmAcwDoLABACIAiFSEACCCAAkIAAAiIEOjMgdJjKEtRukMSpk1hGOqYe63fPeoAABAAAQQABAAAIAACSAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-6-one

> <PUBCHEM_IUPAC_CAS_NAME>
2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-6-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
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>
2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-6-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-6-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-6-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H15NO3/c16-14-10-6-13-12(17-7-18-13)5-9(10)8-3-1-2-4-11(8)15-14/h5-6,8,11H,1-4,7H2,(H,15,16)

> <PUBCHEM_IUPAC_INCHIKEY>
SQPWPKJVFOTLKR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.3

> <PUBCHEM_EXACT_MASS>
245.10519334

> <PUBCHEM_MOLECULAR_FORMULA>
C14H15NO3

> <PUBCHEM_MOLECULAR_WEIGHT>
245.27

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCC2C(C1)C3=CC4=C(C=C3C(=O)N2)OCO4

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCC2C(C1)C3=CC4=C(C=C3C(=O)N2)OCO4

> <PUBCHEM_CACTVS_TPSA>
47.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
245.10519334

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
11  12  8
11  14  8
12  15  8
14  16  8
15  17  8
16  17  8
5  7  3
6  8  3

$$$$