70306513
  -OEChem-04162418132D

 44 46  0     0  0  0  0  0  0999 V2000
    8.9282   -0.2673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.2327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4202    1.7673    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3263    0.2119    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4087   -1.3019    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.2327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    0.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    0.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    1.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    1.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    1.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4202   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3263    1.2535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.2673    0.0000 B   0  4  0  0  0  0  0  0  0  0  0  0
    6.7976   -0.7423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947   -0.7423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287    0.7076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316    0.7076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607    0.7076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636    0.7076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -0.8873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.8527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2573    1.5427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    2.3527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.5773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.0427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.3873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.5773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8620    1.5656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9420   -1.6181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8682   -1.6057    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    1.5427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.5427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2 11  1  0  0  0  0
  2 15  1  0  0  0  0
  2 33  1  0  0  0  0
  3 14  1  0  0  0  0
  3 24  2  0  0  0  0
  4 18  2  0  0  0  0
  4 24  1  0  0  0  0
  5 18  1  0  0  0  0
  5 41  1  0  0  0  0
  5 42  1  0  0  0  0
  6 19  1  0  0  0  0
  6 43  1  0  0  0  0
  6 44  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 11  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 13  2  0  0  0  0
 10 16  1  0  0  0  0
 11 25  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 18  1  0  0  0  0
 13 32  1  0  0  0  0
 14 17  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  2  0  0  0  0
 16 17  2  0  0  0  0
 16 34  1  0  0  0  0
 17 35  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 36  1  0  0  0  0
 21 23  1  0  0  0  0
 21 37  1  0  0  0  0
 22 23  2  0  0  0  0
 22 38  1  0  0  0  0
 23 39  1  0  0  0  0
 24 40  1  0  0  0  0
M  RAD  1  25   2
M  END
> <PUBCHEM_COMPOUND_CID>
70306513

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
438

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceJ7oAAAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAACx9AAgHgAQAAAADAyhngY19vbIFACgAyZjZACCiCkxIqAJ2CA+fJiMbqLE+duWPCjs0BPI6CewwBAOAEABAAACACAAgAIAAAQAQAAAAAAAAA==

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H19BN5O/c19-17(24-16-5-2-1-4-14(16)20)6-3-9-25-12-7-8-15-13(10-12)18(21)23-11-22-15/h1-2,4-5,7-8,10-11,24H,3,6,9,20H2,(H2,21,22,23)

> <PUBCHEM_IUPAC_INCHIKEY>
OHRFNPDOAHNNLE-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
332.1682654

> <PUBCHEM_MOLECULAR_FORMULA>
C18H19BN5O

> <PUBCHEM_MOLECULAR_WEIGHT>
332.2

> <PUBCHEM_OPENEYE_CAN_SMILES>
[B]=C(CCCOC1=CC2=C(C=C1)N=CN=C2N)NC3=CC=CC=C3N

> <PUBCHEM_OPENEYE_ISO_SMILES>
[B]=C(CCCOC1=CC2=C(C=C1)N=CN=C2N)NC3=CC=CC=C3N

> <PUBCHEM_CACTVS_TPSA>
99.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
332.1682654

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  13  8
10  16  8
12  13  8
12  14  8
12  18  8
14  17  8
15  19  8
15  20  8
16  17  8
19  21  8
20  22  8
21  23  8
22  23  8
3  14  8
3  24  8
4  18  8
4  24  8

$$$$