53337406
  -OEChem-05241305332D

 42 46  0     0  0  0  0  0  0999 V2000
    2.9061    0.3172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -1.7521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6361    1.3311    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6651    1.4464    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4260   -1.7521    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4260    0.3172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3321   -0.1966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0944    0.5041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -1.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.2826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0744    0.3055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -1.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.7174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3321   -1.2383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3924   -0.6426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.1966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.2383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3725   -0.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7365    1.0549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0346   -0.0919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7166    0.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6905   -1.7894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0147   -0.2905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.9026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -2.3374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2185    1.7894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8678   -1.5503    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9819   -1.1073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7909    0.3871    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3891   -0.3027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3891   -1.1322    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7909   -1.8220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5394    1.6427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1271    1.3209    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1027   -1.9866    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8876   -2.3772    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2783   -1.5923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8915   -0.8982    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6223   -0.4137    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1378    0.3171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 18  1  0  0  0  0
  2 14  1  0  0  0  0
  2 19  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3 28  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 16  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7 10  1  0  0  0  0
  7 11  2  0  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
  9 13  1  0  0  0  0
 10 15  2  0  0  0  0
 11 12  1  0  0  0  0
 11 26  1  0  0  0  0
 12 14  2  0  0  0  0
 13 17  2  0  0  0  0
 13 21  1  0  0  0  0
 14 15  1  0  0  0  0
 15 27  1  0  0  0  0
 16 29  1  0  0  0  0
 17 20  1  0  0  0  0
 17 30  1  0  0  0  0
 18 19  1  0  0  0  0
 18 31  1  0  0  0  0
 18 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 24  1  0  0  0  0
 21 23  2  0  0  0  0
 21 35  1  0  0  0  0
 22 23  1  0  0  0  0
 22 25  1  0  0  0  0
 23 36  1  0  0  0  0
 24 37  1  0  0  0  0
 24 38  1  0  0  0  0
 24 39  1  0  0  0  0
 25 40  1  0  0  0  0
 25 41  1  0  0  0  0
 25 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53337406

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
490

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAWAAAAA8aIEAAAAAAFix/gAAHgAYAAAADAzhngY+xvJrFACiAzRnRACSjCAxIiAY+SA+7JgNJuLE8duGvCrmyBnK6Aew0PMO4EADAgASQADAgAYEACSAAAAAAAAAAA==

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H17N3O2/c1-11-3-4-13(7-12(11)2)19-15-10-21-16-9-18-17(24-5-6-25-18)8-14(16)20(15)23-22-19/h3-4,7-10H,5-6H2,1-2H3,(H,22,23)

> <PUBCHEM_IUPAC_INCHIKEY>
LAXAKVLMHSPRAJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.9

> <PUBCHEM_EXACT_MASS>
331.132077

> <PUBCHEM_MOLECULAR_FORMULA>
C20H17N3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
331.36788

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C=C(C=C1)C2=NNC3=C2C=NC4=CC5=C(C=C43)OCCO5)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C=C(C=C1)C2=NNC3=C2C=NC4=CC5=C(C=C43)OCCO5)C

> <PUBCHEM_CACTVS_TPSA>
60

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
331.132077

> <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>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  15  8
11  12  8
12  14  8
13  17  8
13  21  8
14  15  8
17  20  8
20  22  8
21  23  8
22  23  8
3  4  8
3  6  8
4  9  8
5  10  8
5  16  8
6  7  8
6  8  8
7  10  8
7  11  8
8  16  8
8  9  8

$$$$