3037237
  -OEChem-05132414442D

 49 51  0     0  0  0  0  0  0999 V2000
    4.5790    1.0369    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0109    9.4686    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9983    5.5986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4450    1.5369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0790    1.9030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0790    0.1709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3388    6.7548    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1333    8.8696    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3942    7.1251    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5925    6.0378    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9423    8.2818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9577    8.5141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6333    7.3308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6607    7.7454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6333    7.3308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3243    8.2818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3183    6.5460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0050    6.0090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1333    9.8696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9483    6.5460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3089    8.5141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9840    6.2132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9278    6.7548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6060    7.7454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7246    5.5412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6162    4.5471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3884    7.0168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7129    0.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4801    8.8480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7181    9.0859    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2088    7.4557    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0399    8.2359    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4780    5.6825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2351    5.4333    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7533    9.8696    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1333   10.4896    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5133    9.8696    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1467    5.9586    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5148    6.2924    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.8766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1579    5.7835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9998    4.6142    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5490    3.9307    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2325    4.4799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8050    7.4759    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4029    1.0739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1760    0.2269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0229    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9819    1.2269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  1  6  2  0  0  0  0
  1 28  1  0  0  0  0
  2 21  1  0  0  0  0
  3 17  2  0  0  0  0
  4 49  1  0  0  0  0
  7 14  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 11  1  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  9 22  1  0  0  0  0
  9 27  2  0  0  0  0
 10 25  1  0  0  0  0
 10 27  1  0  0  0  0
 10 41  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 16  2  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
 20 23  2  0  0  0  0
 20 38  1  0  0  0  0
 21 24  2  0  0  0  0
 22 25  2  0  0  0  0
 23 24  1  0  0  0  0
 23 39  1  0  0  0  0
 24 40  1  0  0  0  0
 25 26  1  0  0  0  0
 26 42  1  0  0  0  0
 26 43  1  0  0  0  0
 26 44  1  0  0  0  0
 27 45  1  0  0  0  0
 28 46  1  0  0  0  0
 28 47  1  0  0  0  0
 28 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3037237

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
568

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uQBAAAAAAAAAAAAAAAAAAWLAAAA8QAAAAAAAAFgB/AAAHwQQCAAADAjBngy30PfNkIKoAyVzdHCCgC21EKAJ2aE4VNiIaPrA3ZGUIYholgLIyWccicCOgAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
6-fluoro-5-methyl-2-[(5-methyl-1H-imidazol-4-yl)methyl]-3,4-dihydropyrido[4,3-b]indol-1-one;methanesulfonic acid

> <PUBCHEM_IUPAC_CAS_NAME>
6-fluoro-5-methyl-2-[(5-methyl-1H-imidazol-4-yl)methyl]-3,4-dihydropyrido[4,3-b]indol-1-one;methanesulfonic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
6-fluoro-5-methyl-2-[(5-methyl-1<I>H</I>-imidazol-4-yl)methyl]-3,4-dihydropyrido[4,3-b]indol-1-one;methanesulfonic acid

> <PUBCHEM_IUPAC_NAME>
6-fluoro-5-methyl-2-[(5-methyl-1H-imidazol-4-yl)methyl]-3,4-dihydropyrido[4,3-b]indol-1-one;methanesulfonic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6-fluoranyl-5-methyl-2-[(5-methyl-1H-imidazol-4-yl)methyl]-3,4-dihydropyrido[4,3-b]indol-1-one;methanesulfonic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6-fluoro-5-methyl-2-[(5-methyl-1H-imidazol-4-yl)methyl]-3,4-dihydropyrid[4,3-b]indol-1-one;mesylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H17FN4O.CH4O3S/c1-10-13(20-9-19-10)8-22-7-6-14-15(17(22)23)11-4-3-5-12(18)16(11)21(14)2;1-5(2,3)4/h3-5,9H,6-8H2,1-2H3,(H,19,20);1H3,(H,2,3,4)

> <PUBCHEM_IUPAC_INCHIKEY>
BJKXXMOJBNLJJY-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
408.12675450

> <PUBCHEM_MOLECULAR_FORMULA>
C18H21FN4O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
408.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(N=CN1)CN2CCC3=C(C2=O)C4=C(N3C)C(=CC=C4)F.CS(=O)(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(N=CN1)CN2CCC3=C(C2=O)C4=C(N3C)C(=CC=C4)F.CS(=O)(=O)O

> <PUBCHEM_CACTVS_TPSA>
117

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
408.12675450

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
0

> <PUBCHEM_COMPONENT_COUNT>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  25  8
10  27  8
11  13  8
13  15  8
15  16  8
15  20  8
16  21  8
20  23  8
21  24  8
22  25  8
23  24  8
8  11  8
8  16  8
9  22  8
9  27  8

$$$$