57523681
  -OEChem-04262411582D

 36 38  0     0  0  0  0  0  0999 V2000
    6.3118    3.8272    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.2072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.2072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3580   -2.2419    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -1.7280    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4632    2.3173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.7072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3580   -0.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.7072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3465    0.8274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.2072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.7072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.2072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.7072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2067    1.3374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.6864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1951    2.3373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4747    1.3174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3233    2.8273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0553    2.8473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.7072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.2072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.4128    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.8272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7472    1.0336    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7998   -0.3743    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9414    1.0012    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3715    2.3140    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5886    3.1635    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7391    3.3806    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.1703    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.0172    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.2441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.8272    0.0000 H   2  0  0  0  0  0  0  0  0  0  0  0
    2.2460   -3.2072    0.0000 H   2  0  0  0  0  0  0  0  0  0  0  0
    3.4860   -3.2072    0.0000 H   2  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 12  1  0  0  0  0
  2 21  1  0  0  0  0
  3 14  1  0  0  0  0
  3 22  1  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  5 16  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  2  0  0  0  0
  8 10  1  0  0  0  0
  8 16  2  0  0  0  0
  9 13  2  0  0  0  0
 10 15  1  0  0  0  0
 10 18  2  0  0  0  0
 11 12  1  0  0  0  0
 11 23  1  0  0  0  0
 12 14  2  0  0  0  0
 13 14  1  0  0  0  0
 13 24  1  0  0  0  0
 15 17  2  0  0  0  0
 15 25  1  0  0  0  0
 16 26  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 27  1  0  0  0  0
 20 28  1  0  0  0  0
 20 29  1  0  0  0  0
 20 30  1  0  0  0  0
 21 31  1  0  0  0  0
 21 32  1  0  0  0  0
 21 33  1  0  0  0  0
 22 34  1  0  0  0  0
 22 35  1  0  0  0  0
 22 36  1  0  0  0  0
M  ISO  3  34   3  35   3  36   3
M  END
> <PUBCHEM_COMPOUND_CID>
57523681

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
373

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7MQAAAAAAAAAAAAAAAAAAAAAAAAA8WIAAAAAAAACx/AAAHwAIAAAADAzBng4+xvIIFACiAzRnRACSjCAxoiAQ2CA+7JgNJuLEsZuEsCpmyBnK6Aew0PEOoEABAgACQABAgAIEAASAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-(6-fluoro-5-methyl-3-pyridyl)-6-methoxy-7-(tritritiomethoxy)cinnoline

> <PUBCHEM_IUPAC_CAS_NAME>
4-(6-fluoro-5-methyl-3-pyridinyl)-6-methoxy-7-(tritritiomethoxy)cinnoline

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-(6-fluoro-5-methylpyridin-3-yl)-6-methoxy-7-(tritritiomethoxy)cinnoline

> <PUBCHEM_IUPAC_NAME>
4-(6-fluoro-5-methylpyridin-3-yl)-6-methoxy-7-(tritritiomethoxy)cinnoline

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-(6-fluoranyl-5-methyl-pyridin-3-yl)-6-methoxy-7-(tritritiomethoxy)cinnoline

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-(6-fluoro-5-methyl-3-pyridyl)-6-methoxy-7-(tritritiomethoxy)cinnoline

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H14FN3O2/c1-9-4-10(7-18-16(9)17)12-8-19-20-13-6-15(22-3)14(21-2)5-11(12)13/h4-8H,1-3H3/i3T3

> <PUBCHEM_IUPAC_INCHIKEY>
GGRQWRSALXCWCF-FKNOOYIJSA-N

> <PUBCHEM_XLOGP3_AA>
2.5

> <PUBCHEM_EXACT_MASS>
305.13167761

> <PUBCHEM_MOLECULAR_FORMULA>
C16H14FN3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
305.32

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=CN=C1F)C2=CN=NC3=CC(=C(C=C32)OC)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
[3H]C([3H])([3H])OC1=C(C=C2C(=C1)N=NC=C2C3=CN=C(C(=C3)C)F)OC

> <PUBCHEM_CACTVS_TPSA>
57.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
305.13167761

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
3

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  15  8
10  18  8
11  12  8
12  14  8
13  14  8
15  17  8
17  19  8
4  5  8
4  9  8
5  16  8
6  18  8
6  19  8
7  11  8
7  8  8
7  9  8
8  16  8
9  13  8

$$$$