17417371
  -OEChem-05072419502D

 49 52  0     0  0  0  0  0  0999 V2000
   12.4603   -1.7673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.2327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    0.2327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    1.7327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.2327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.2673    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    1.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    1.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    1.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    1.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    0.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -1.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942   -0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282   -1.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    1.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942   -1.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    0.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    1.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.2535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3263   -1.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5287    2.2076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7316    2.2076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6535    0.3403    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0521   -0.3499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6067    1.1250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2082    1.8153    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7316   -0.7423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5287   -0.7423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7966    2.2076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9996    2.2076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    0.8527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3252   -1.5773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1312    0.0427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282   -2.3873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    2.3873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -0.9220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    1.5656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -0.1002    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2030   -1.5773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291   -1.5773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6363   -1.8043    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8632   -0.9573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0163   -0.7304    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 26  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2 11  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  2  0  0  0  0
  4 18  1  0  0  0  0
  5 13  1  0  0  0  0
  5 21  2  0  0  0  0
  6 21  1  0  0  0  0
  6 45  1  0  0  0  0
  6 46  1  0  0  0  0
  7  9  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 10  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 13  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 37  1  0  0  0  0
 15 17  2  0  0  0  0
 15 38  1  0  0  0  0
 16 19  2  0  0  0  0
 16 39  1  0  0  0  0
 17 19  1  0  0  0  0
 17 40  1  0  0  0  0
 18 20  1  0  0  0  0
 18 22  2  0  0  0  0
 20 21  1  0  0  0  0
 20 23  2  0  0  0  0
 22 24  1  0  0  0  0
 22 41  1  0  0  0  0
 23 25  1  0  0  0  0
 23 42  1  0  0  0  0
 24 25  2  0  0  0  0
 24 43  1  0  0  0  0
 25 44  1  0  0  0  0
 26 47  1  0  0  0  0
 26 48  1  0  0  0  0
 26 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
17417371

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
434

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oAAAAAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAACx9AAAHgAQAAAADAzBnwYz9vdIFACgAyZiZACCiCkhIqAJmCA+bJiMbqLE+duUNChswBPI6CewwAAOAEAAAAACAAAAgAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]quinazolin-4-amine

> <PUBCHEM_IUPAC_CAS_NAME>
2-[[4-(4-methoxyphenyl)-1-piperazinyl]methyl]-4-quinazolinamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]quinazolin-4-amine

> <PUBCHEM_IUPAC_NAME>
2-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]quinazolin-4-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]quinazolin-4-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[2-[[4-(4-methoxyphenyl)piperazino]methyl]quinazolin-4-yl]amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H23N5O/c1-26-16-8-6-15(7-9-16)25-12-10-24(11-13-25)14-19-22-18-5-3-2-4-17(18)20(21)23-19/h2-9H,10-14H2,1H3,(H2,21,22,23)

> <PUBCHEM_IUPAC_INCHIKEY>
UEVBEOMRVQTPFV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.6

> <PUBCHEM_EXACT_MASS>
349.19026037

> <PUBCHEM_MOLECULAR_FORMULA>
C20H23N5O

> <PUBCHEM_MOLECULAR_WEIGHT>
349.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=C(C=C1)N2CCN(CC2)CC3=NC4=CC=CC=C4C(=N3)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=C(C=C1)N2CCN(CC2)CC3=NC4=CC=CC=C4C(=N3)N

> <PUBCHEM_CACTVS_TPSA>
67.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
349.19026037

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
12  14  8
12  15  8
14  16  8
15  17  8
16  19  8
17  19  8
18  20  8
18  22  8
20  21  8
20  23  8
22  24  8
23  25  8
24  25  8
4  13  8
4  18  8
5  13  8
5  21  8

$$$$