52912189
  -OEChem-09272320532D

 52 56  0     1  0  0  0  0  0999 V2000
    7.9366    2.1607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6626   -1.4086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2944    1.4668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2462   -0.6038    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2462   -2.2133    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9244   -1.9086    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6464    1.5034    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7977    2.3348    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1924   -0.9086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9355    0.3467    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0584   -0.4086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1924   -1.9086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6626   -1.4086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9244   -0.9086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0424    0.6329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6034    1.0910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9570    0.5529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8425    0.6399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0584   -2.4086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8344   -0.4017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9404    1.1607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7104    1.1365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2892   -0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6224    0.7263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8188    2.1306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3107    0.0148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6678    1.7096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8265   -0.2527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0782    2.8026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.9653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0686    2.6573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5422    0.2188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0536   -2.8026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5019    0.9367    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0648    0.6769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0174    1.5525    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1419    1.5050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3678   -0.7179    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0584   -3.0286    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4818   -0.7807    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8966   -0.4467    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4752    2.2990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2196   -0.3792    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9531   -0.8596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4335   -0.1261    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4949    3.2618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6191    3.2193    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6616    2.3435    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3933    1.0932    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3765    3.1955    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5305    2.9653    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7607    2.1192    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  1 31  1  0  0  0  0
  2 13  2  0  0  0  0
  3  8  1  0  0  0  0
  3 24  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 13  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 33  1  0  0  0  0
  6 14  1  0  0  0  0
  6 19  2  0  0  0  0
  7 17  1  0  0  0  0
  7 27  2  0  0  0  0
  8 25  2  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 16  1  1  0  0  0
 10 17  1  0  0  0  0
 10 32  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  2  0  0  0  0
 12 19  1  0  0  0  0
 14 20  2  0  0  0  0
 15 21  1  0  0  0  0
 15 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 23  2  0  0  0  0
 18 20  1  0  0  0  0
 18 21  2  0  0  0  0
 18 22  1  0  0  0  0
 19 39  1  0  0  0  0
 20 38  1  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 23 40  1  0  0  0  0
 24 28  1  0  0  0  0
 25 29  1  0  0  0  0
 26 30  2  0  0  0  0
 26 41  1  0  0  0  0
 27 30  1  0  0  0  0
 27 42  1  0  0  0  0
 28 43  1  0  0  0  0
 28 44  1  0  0  0  0
 28 45  1  0  0  0  0
 29 46  1  0  0  0  0
 29 47  1  0  0  0  0
 29 48  1  0  0  0  0
 30 49  1  0  0  0  0
 31 50  1  0  0  0  0
 31 51  1  0  0  0  0
 31 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
52912189

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
665

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAWLAAAA8WIAAAAAAAFix/gAAHgAUAAAADCzBngY/xvPYFACpA7R3VgCCiCA1MiAo2CE+fNqMZvrE9duUNahu1hvI6Wf62fOewEABQAAKAACAgAKAABQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
7-(3,5-dimethylisoxazol-4-yl)-8-methoxy-1-[(1R)-1-(2-pyridyl)ethyl]-3H-imidazo[4,5-c]quinolin-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
7-(3,5-dimethyl-4-isoxazolyl)-8-methoxy-1-[(1R)-1-(2-pyridinyl)ethyl]-3H-imidazo[4,5-c]quinolin-2-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
7-(3,5-dimethyl-1,2-oxazol-4-yl)-8-methoxy-1-[(1<I>R</I>)-1-pyridin-2-ylethyl]-3<I>H</I>-imidazo[4,5-c]quinolin-2-one

> <PUBCHEM_IUPAC_NAME>
7-(3,5-dimethyl-1,2-oxazol-4-yl)-8-methoxy-1-[(1R)-1-pyridin-2-ylethyl]-3H-imidazo[4,5-c]quinolin-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
7-(3,5-dimethyl-1,2-oxazol-4-yl)-8-methoxy-1-[(1R)-1-pyridin-2-ylethyl]-3H-imidazo[4,5-c]quinolin-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
7-(3,5-dimethylisoxazol-4-yl)-8-methoxy-1-[(1R)-1-(2-pyridyl)ethyl]-3H-imidazo[4,5-c]quinolin-2-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H21N5O3/c1-12-21(14(3)31-27-12)16-9-18-15(10-20(16)30-4)22-19(11-25-18)26-23(29)28(22)13(2)17-7-5-6-8-24-17/h5-11,13H,1-4H3,(H,26,29)/t13-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
VUVUVNZRUGEAHB-CYBMUJFWSA-N

> <PUBCHEM_XLOGP3_AA>
2.7

> <PUBCHEM_EXACT_MASS>
415.16443955

> <PUBCHEM_MOLECULAR_FORMULA>
C23H21N5O3

> <PUBCHEM_MOLECULAR_WEIGHT>
415.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C(=NO1)C)C2=C(C=C3C(=C2)N=CC4=C3N(C(=O)N4)C(C)C5=CC=CC=N5)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C(=NO1)C)C2=C(C=C3C(=C2)N=CC4=C3N(C(=O)N4)[C@H](C)C5=CC=CC=N5)OC

> <PUBCHEM_CACTVS_TPSA>
93.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
415.16443955

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  16  5
11  14  8
11  15  8
12  19  8
14  20  8
15  21  8
17  23  8
18  20  8
18  21  8
22  24  8
22  25  8
23  26  8
26  30  8
27  30  8
3  24  8
3  8  8
4  13  8
4  9  8
5  12  8
5  13  8
6  14  8
6  19  8
7  17  8
7  27  8
8  25  8
9  11  8
9  12  8

$$$$