46916178
  -OEChem-05032421262D

 45 49  0     1  0  0  0  0  0999 V2000
    9.0732   -3.0503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5836    1.3319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5836   -0.2775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7423   -0.0074    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6600    1.5064    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7539    3.0619    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5910   -1.5173    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.3931   -2.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7752   -2.0957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6025   -0.5174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0731   -3.0619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7539    0.9925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8600    1.5272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9939    1.0272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1279    1.5272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8600    2.5272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    1.0272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1279    2.5272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9939    3.0272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3958    1.5272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5298    1.0272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    0.0272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5298    0.0272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6600    2.5480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3958   -0.4728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0418   -1.2295    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9566   -2.3731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7093   -1.5811    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4714   -1.5552    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2059   -2.3413    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2118   -0.6321    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8213    0.0627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0012   -3.6777    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6781   -3.1978    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2018   -0.3112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9939    0.4072    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5910    2.8372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9939    3.6472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3958    2.1472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7988   -0.2828    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1957    2.8601    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3958   -1.0928    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5391    0.9419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5391    0.1125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 11  1  0  0  0  0
  2 21  1  0  0  0  0
  2 26  1  0  0  0  0
  3 23  1  0  0  0  0
  3 26  1  0  0  0  0
  4 10  1  0  0  0  0
  4 12  1  0  0  0  0
  4 36  1  0  0  0  0
  5 12  2  0  0  0  0
  5 24  1  0  0  0  0
  6 16  1  0  0  0  0
  6 24  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  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 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  2  0  0  0  0
 14 15  2  0  0  0  0
 14 37  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  2  0  0  0  0
 17 22  1  0  0  0  0
 18 19  2  0  0  0  0
 18 38  1  0  0  0  0
 19 39  1  0  0  0  0
 20 21  1  0  0  0  0
 20 40  1  0  0  0  0
 21 23  2  0  0  0  0
 22 25  2  0  0  0  0
 22 41  1  0  0  0  0
 23 25  1  0  0  0  0
 24 42  1  0  0  0  0
 25 43  1  0  0  0  0
 26 44  1  0  0  0  0
 26 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
46916178

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
479

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAASJAAAA8YIAAAAAAAEix9AAAHgAQAAAADQzhngc1/vbIFACgAyZjZACCiCkxIqAJ2KA+7JidLqLE+dumNCpu0BPO6CewwPAOqAADAAACQABQAAYAAASAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
6-(1,3-benzodioxol-5-yl)-N-(tetrahydrofuran-3-ylmethyl)quinazolin-4-amine

> <PUBCHEM_IUPAC_CAS_NAME>
6-(1,3-benzodioxol-5-yl)-N-(3-oxolanylmethyl)-4-quinazolinamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
6-(1,3-benzodioxol-5-yl)-<I>N</I>-(oxolan-3-ylmethyl)quinazolin-4-amine

> <PUBCHEM_IUPAC_NAME>
6-(1,3-benzodioxol-5-yl)-N-(oxolan-3-ylmethyl)quinazolin-4-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6-(1,3-benzodioxol-5-yl)-N-(oxolan-3-ylmethyl)quinazolin-4-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[6-(1,3-benzodioxol-5-yl)quinazolin-4-yl]-(tetrahydrofuran-3-ylmethyl)amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H19N3O3/c1-3-17-16(20(23-11-22-17)21-9-13-5-6-24-10-13)7-14(1)15-2-4-18-19(8-15)26-12-25-18/h1-4,7-8,11,13H,5-6,9-10,12H2,(H,21,22,23)

> <PUBCHEM_IUPAC_INCHIKEY>
ADJWQFUAOONPHD-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.5

> <PUBCHEM_EXACT_MASS>
349.14264148

> <PUBCHEM_MOLECULAR_FORMULA>
C20H19N3O3

> <PUBCHEM_MOLECULAR_WEIGHT>
349.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1COCC1CNC2=NC=NC3=C2C=C(C=C3)C4=CC5=C(C=C4)OCO5

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1COCC1CNC2=NC=NC3=C2C=C(C=C3)C4=CC5=C(C=C4)OCO5

> <PUBCHEM_CACTVS_TPSA>
65.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
349.14264148

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
12  13  8
13  14  8
13  16  8
14  15  8
15  18  8
16  19  8
17  20  8
17  22  8
18  19  8
20  21  8
21  23  8
22  25  8
23  25  8
5  12  8
5  24  8
6  16  8
6  24  8
7  10  3

$$$$