70461056
  -OEChem-04252411212D

 41 42  0     0  0  0  0  0  0999 V2000
    5.6910    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2161    6.6692    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2917    3.3330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8799    5.1446    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2917    4.9425    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8082    7.1992    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1039    5.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2379    4.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0879    6.1792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9699    4.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2379    3.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9859    6.7070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9699    3.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1039    3.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8880    6.1862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2045    7.6691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7081    4.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7559    6.6828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0647    8.1791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3328    8.1591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0532    9.1790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3212    9.1590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1814    9.6690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9365    7.6892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9835    7.3270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5069    3.3277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1039    2.5177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6828    6.3530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0991    2.7437    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0881    4.1377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0638    6.1447    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2940    6.9908    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4480    7.2210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7995    7.8429    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5865    9.4952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7808    9.4628    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1742   10.2890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0739    5.2027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.2027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6910    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 41  1  0  0  0  0
  2 39  1  0  0  0  0
  2 40  1  0  0  0  0
  3 10  1  0  0  0  0
  3 17  1  0  0  0  0
  3 29  1  0  0  0  0
  4 12  1  0  0  0  0
  4 18  1  0  0  0  0
  4 30  1  0  0  0  0
  5 11  2  0  0  0  0
  5 16  1  0  0  0  0
  6  9  1  0  0  0  0
  6 18  2  0  0  0  0
  7 25  3  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  2  0  0  0  0
 13 26  1  0  0  0  0
 14 15  2  0  0  0  0
 14 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  2  0  0  0  0
 18 31  1  0  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
 20 22  2  0  0  0  0
 20 25  1  0  0  0  0
 21 23  1  0  0  0  0
 21 35  1  0  0  0  0
 22 24  1  0  0  0  0
 22 36  1  0  0  0  0
 23 24  2  0  0  0  0
 23 37  1  0  0  0  0
 24 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70461056

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
471

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oAAEAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAFix/gAAHAAQCAAADAiBHgQ30PbJkACwByRjZACigC2xEqAJ2aA4dJiI6OLA2dGUJAhokALIyC8QgIAOAACAQAQCACAAAQCACAQAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[(7-methyl-3H-imidazo[4,5-f]quinolin-9-yl)amino]benzonitrile;hydrate;hydrochloride

> <PUBCHEM_IUPAC_CAS_NAME>
2-[(7-methyl-3H-imidazo[4,5-f]quinolin-9-yl)amino]benzonitrile;hydrate;hydrochloride

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[(7-methyl-3<I>H</I>-imidazo[4,5-f]quinolin-9-yl)amino]benzonitrile;hydrate;hydrochloride

> <PUBCHEM_IUPAC_NAME>
2-[(7-methyl-3H-imidazo[4,5-f]quinolin-9-yl)amino]benzonitrile;hydrate;hydrochloride

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[(7-methyl-3H-imidazo[4,5-f]quinolin-9-yl)amino]benzenecarbonitrile;hydrate;hydrochloride

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[(7-methyl-3H-imidazo[4,5-f]quinolin-9-yl)amino]benzonitrile;hydrate;hydrochloride

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H13N5.ClH.H2O/c1-11-8-16(23-13-5-3-2-4-12(13)9-19)17-14(22-11)6-7-15-18(17)21-10-20-15;;/h2-8,10H,1H3,(H,20,21)(H,22,23);1H;1H2

> <PUBCHEM_IUPAC_INCHIKEY>
CRUCSOYDGHWXGD-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
353.1043378

> <PUBCHEM_MOLECULAR_FORMULA>
C18H16ClN5O

> <PUBCHEM_MOLECULAR_WEIGHT>
353.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=C2C(=N1)C=CC3=C2N=CN3)NC4=CC=CC=C4C#N.O.Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(=C2C(=N1)C=CC3=C2N=CN3)NC4=CC=CC=C4C#N.O.Cl

> <PUBCHEM_CACTVS_TPSA>
78.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
353.1043378

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
3

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  13  8
11  14  8
12  15  8
13  16  8
14  15  8
17  20  8
17  21  8
20  22  8
21  23  8
22  24  8
23  24  8
4  12  8
4  18  8
5  11  8
5  16  8
6  18  8
6  9  8
8  10  8
8  11  8
8  9  8
9  12  8

$$$$