16758153
  -OEChem-04252412282D

 37 40  0     1  0  0  0  0  0999 V2000
    2.5381    2.9680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2100    1.4644    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    6.1981   -2.7258    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1940    0.4229    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3280   -0.0771    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0600   -0.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3280   -1.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0600   -1.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1940   -1.5771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4180    0.4297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3120    1.9921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4099    1.4713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2100   -2.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6779   -1.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4180   -1.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0818    1.9543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5420    1.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3120   -3.1464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4099   -2.6256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9334    0.8422    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5951   -0.5078    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6706   -0.1848    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2721    0.5055    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8846    0.1135    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7130    2.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9147    2.4681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2958   -1.8038    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8846   -1.2678    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3856    1.4138    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6223    2.2581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7780    2.4948    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4841   -3.2759    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9310    2.0733    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3322    1.3845    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3144   -3.7664    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8718   -2.9335    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.2759    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 37  1  0  0  0  0
  2  4  1  0  0  0  0
  2 11  1  0  0  0  0
  2 16  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  3 32  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 20  1  1  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 21  1  1  0  0  0
  6  8  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  9  2  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  2  0  0  0  0
  9 13  1  0  0  0  0
 10 12  2  0  0  0  0
 10 24  1  0  0  0  0
 11 12  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  2  0  0  0  0
 14 27  1  0  0  0  0
 15 19  2  0  0  0  0
 15 28  1  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
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 18 19  1  0  0  0  0
 18 35  1  0  0  0  0
 19 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16758153

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
394

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IAAAAAAAAAAAAAAAAAAAAWAAAAAwYIAAAAAAAFjB8AAAHgAQCAAADSjhngY+wPPJkgCgAzRnRACCgCAxAiAI2aA4ZJgINOLAkZGEcAhikADI2AcQgMAOgAAAQAASAACQAASAACQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(6aR,10aS)-7-methyl-6,6a,8,10a-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]methanol

> <PUBCHEM_IUPAC_CAS_NAME>
[(6aR,10aS)-7-methyl-6,6a,8,10a-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]methanol

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(6<I>a</I><I>R</I>,10<I>a</I><I>S</I>)-7-methyl-6,6<I>a</I>,8,10<I>a</I>-tetrahydro-4<I>H</I>-indolo[4,3-fg]quinolin-9-yl]methanol

> <PUBCHEM_IUPAC_NAME>
[(6aR,10aS)-7-methyl-6,6a,8,10a-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]methanol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(6aR,10aS)-7-methyl-6,6a,8,10a-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]methanol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[(6aR,10aS)-7-methyl-6,6a,8,10a-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]methanol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H18N2O/c1-18-8-10(9-19)5-13-12-3-2-4-14-16(12)11(7-17-14)6-15(13)18/h2-5,7,13,15,17,19H,6,8-9H2,1H3/t13-,15+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
DAVNRFCJMIONPO-DZGCQCFKSA-N

> <PUBCHEM_XLOGP3_AA>
1.3

> <PUBCHEM_EXACT_MASS>
254.141913202

> <PUBCHEM_MOLECULAR_FORMULA>
C16H18N2O

> <PUBCHEM_MOLECULAR_WEIGHT>
254.33

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1CC(=CC2C1CC3=CNC4=CC=CC2=C34)CO

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1CC(=C[C@@H]2[C@H]1CC3=CNC4=CC=CC2=C34)CO

> <PUBCHEM_CACTVS_TPSA>
39.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
254.141913202

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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  18  8
15  19  8
18  19  8
3  13  8
3  14  8
4  20  5
5  21  5
7  15  8
7  9  8
8  14  8
8  9  8
9  13  8

$$$$