70576117
  -OEChem-05142405542D

 55 58  0     0  0  0  0  0  0999 V2000
    4.6660   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    1.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -1.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    0.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8656   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6626   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1860    2.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    1.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3422    0.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7407    0.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6626    2.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8656    2.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3891   -0.6647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7909   -1.3545    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7909    0.8545    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3891    0.1647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5124   -1.7637    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3107   -1.7544    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3107    1.2544    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5124    1.2637    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4592    3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2651    1.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    4.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1426   -2.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7441   -2.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2651    3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9121   -3.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -4.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1521   -3.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4182   -0.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2651   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0382    0.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 24  1  0  0  0  0
  2 20  1  0  0  0  0
  2 27  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 17  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 18  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  2  0  0  0  0
  6 17  1  0  0  0  0
  6 19  2  0  0  0  0
  7  9  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 10  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 14  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 15  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 16  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 16  2  0  0  0  0
 15 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
 21 44  1  0  0  0  0
 22 25  1  0  0  0  0
 22 45  1  0  0  0  0
 23 25  2  0  0  0  0
 23 46  1  0  0  0  0
 24 26  1  0  0  0  0
 24 47  1  0  0  0  0
 24 48  1  0  0  0  0
 25 49  1  0  0  0  0
 26 50  1  0  0  0  0
 26 51  1  0  0  0  0
 26 52  1  0  0  0  0
 27 53  1  0  0  0  0
 27 54  1  0  0  0  0
 27 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70576117

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
458

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAACxwAAAHgAAAAAADAzhngYz1pcIFACgAyRiZACCiCkhIqAJmCA/bJiObiLE+dufPCjuwBvY6CeQwCAOAAAAAAAAEAAAAAAAAAQgAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-ethoxy-2-[4-(2-methoxyphenyl)piperazin-1-yl]-5,6,7,8-tetrahydroquinazoline

> <PUBCHEM_IUPAC_CAS_NAME>
4-ethoxy-2-[4-(2-methoxyphenyl)-1-piperazinyl]-5,6,7,8-tetrahydroquinazoline

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-ethoxy-2-[4-(2-methoxyphenyl)piperazin-1-yl]-5,6,7,8-tetrahydroquinazoline

> <PUBCHEM_IUPAC_NAME>
4-ethoxy-2-[4-(2-methoxyphenyl)piperazin-1-yl]-5,6,7,8-tetrahydroquinazoline

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-ethoxy-2-[4-(2-methoxyphenyl)piperazin-1-yl]-5,6,7,8-tetrahydroquinazoline

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-ethoxy-2-[4-(2-methoxyphenyl)piperazino]-5,6,7,8-tetrahydroquinazoline

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H28N4O2/c1-3-27-20-16-8-4-5-9-17(16)22-21(23-20)25-14-12-24(13-15-25)18-10-6-7-11-19(18)26-2/h6-7,10-11H,3-5,8-9,12-15H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
ZCLJVZMJXHWFLI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.1

> <PUBCHEM_EXACT_MASS>
368.22122615

> <PUBCHEM_MOLECULAR_FORMULA>
C21H28N4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
368.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC1=NC(=NC2=C1CCCC2)N3CCN(CC3)C4=CC=CC=C4OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC1=NC(=NC2=C1CCCC2)N3CCN(CC3)C4=CC=CC=C4OC

> <PUBCHEM_CACTVS_TPSA>
50.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
368.22122615

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
15  16  8
15  19  8
18  20  8
18  21  8
20  22  8
21  23  8
22  25  8
23  25  8
5  16  8
5  17  8
6  17  8
6  19  8

$$$$