8055580
  -OEChem-05231313222D

 51 55  0     0  0  0  0  0  0999 V2000
    3.0000   -2.4330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    0.5670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -1.4330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    2.0670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    3.5670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    3.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    4.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    3.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    1.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    2.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    3.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -2.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4920    1.5323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4920    3.6016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -2.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -2.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3981    2.0462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3981    3.0878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -3.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -3.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -4.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -2.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4384    4.0054    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9750    4.8315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0250    4.8315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4174    3.7790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8923    2.9564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2087   -0.0407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6540    0.6496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2554   -0.0407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8101    0.6496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2554   -0.8254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6540   -1.5156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8101   -1.5156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2087   -0.8254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4848    0.9124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4848    4.2216    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1350   -2.6230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9338    1.7341    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9338    3.3999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3291   -4.2430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1350   -4.2430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -5.0530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8240   -2.3961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970   -3.2430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4440   -3.4700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 27  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  3 17  1  0  0  0  0
  4  9  1  0  0  0  0
  4 12  2  0  0  0  0
  5  9  2  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 28  1  0  0  0  0
  7  8  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
 10 13  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 14  1  0  0  0  0
 11 33  1  0  0  0  0
 11 36  1  0  0  0  0
 12 15  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  2  0  0  0  0
 17 20  1  0  0  0  0
 17 21  2  0  0  0  0
 18 22  1  0  0  0  0
 18 41  1  0  0  0  0
 19 23  1  0  0  0  0
 19 42  1  0  0  0  0
 20 24  2  0  0  0  0
 21 25  1  0  0  0  0
 21 43  1  0  0  0  0
 22 23  2  0  0  0  0
 22 44  1  0  0  0  0
 23 45  1  0  0  0  0
 24 26  1  0  0  0  0
 24 46  1  0  0  0  0
 25 26  2  0  0  0  0
 25 47  1  0  0  0  0
 26 48  1  0  0  0  0
 27 49  1  0  0  0  0
 27 50  1  0  0  0  0
 27 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8055580

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
491

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oAAAAAAAAAAAAAAAGAAAAAAAAAA8eIEAAAAAAACx9AAAHgAAAAAADQzBnwYz9vcIFACgAyZiZACCiCkhIqAJmCA/bJiObqLE+duVNChswBPY6CeQwAAOAAAAAAACEAAAAAAAAAQgAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-cyclopropyl-4-[4-(2-methoxyphenyl)piperazin-1-yl]quinazoline

> <PUBCHEM_IUPAC_CAS_NAME>
2-cyclopropyl-4-[4-(2-methoxyphenyl)-1-piperazinyl]quinazoline

> <PUBCHEM_IUPAC_NAME>
2-cyclopropyl-4-[4-(2-methoxyphenyl)piperazin-1-yl]quinazoline

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-cyclopropyl-4-[4-(2-methoxyphenyl)piperazin-1-yl]quinazoline

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-cyclopropyl-4-[4-(2-methoxyphenyl)piperazino]quinazoline

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H24N4O/c1-27-20-9-5-4-8-19(20)25-12-14-26(15-13-25)22-17-6-2-3-7-18(17)23-21(24-22)16-10-11-16/h2-9,16H,10-15H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
AUUOZQFWVNCFOW-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.1

> <PUBCHEM_EXACT_MASS>
360.195011

> <PUBCHEM_MOLECULAR_FORMULA>
C22H24N4O

> <PUBCHEM_MOLECULAR_WEIGHT>
360.45216

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=CC=C1N2CCN(CC2)C3=NC(=NC4=CC=CC=C43)C5CC5

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=CC=C1N2CCN(CC2)C3=NC(=NC4=CC=CC=C43)C5CC5

> <PUBCHEM_CACTVS_TPSA>
41.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
360.195011

> <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>
12  15  8
15  16  8
15  18  8
16  19  8
17  20  8
17  21  8
18  22  8
19  23  8
20  24  8
21  25  8
22  23  8
24  26  8
25  26  8
4  12  8
4  9  8
5  16  8
5  9  8

$$$$