56593272
  -OEChem-05191308332D

 55 59  0     0  0  0  0  0  0999 V2000
    3.0000   -2.5121    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.2622    1.4638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2622    3.5121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    0.4879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    1.9879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -1.5121    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    3.4879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    3.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    4.3540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    2.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    1.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -0.0121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -0.0121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -1.0121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -1.0121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    1.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    2.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -2.5121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4920    1.4533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4920    3.5226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3981    1.9671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3981    3.0087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -3.0121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -3.0121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -4.0121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -4.0121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -4.5121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1301    1.9604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2583    4.5121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8395    2.8890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9750    4.7525    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0250    4.7525    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4174    3.7000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8923    2.8774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2087   -0.1197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6540    0.5705    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2554   -0.1197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8101    0.5705    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2554   -0.9044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6540   -1.5947    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8101   -1.5947    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2087   -0.9044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4848    0.8333    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4848    4.1426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1350   -2.7021    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3291   -4.3221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1350   -4.3221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -5.1321    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4380    1.4223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6682    2.2684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8222    2.4986    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8783    4.5145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2559    5.1321    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6383    4.5097    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2 22  1  0  0  0  0
  2 29  1  0  0  0  0
  3 23  1  0  0  0  0
  3 30  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  2  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 19  1  0  0  0  0
  7 11  2  0  0  0  0
  7 18  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 31  1  0  0  0  0
  9 10  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
 12 17  1  0  0  0  0
 13 15  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 16  1  0  0  0  0
 14 36  1  0  0  0  0
 14 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 18  1  0  0  0  0
 17 20  2  0  0  0  0
 18 21  2  0  0  0  0
 19 24  1  0  0  0  0
 19 25  2  0  0  0  0
 20 22  1  0  0  0  0
 20 44  1  0  0  0  0
 21 23  1  0  0  0  0
 21 45  1  0  0  0  0
 22 23  2  0  0  0  0
 24 26  2  0  0  0  0
 25 27  1  0  0  0  0
 25 46  1  0  0  0  0
 26 28  1  0  0  0  0
 26 47  1  0  0  0  0
 27 28  2  0  0  0  0
 27 48  1  0  0  0  0
 28 49  1  0  0  0  0
 29 50  1  0  0  0  0
 29 51  1  0  0  0  0
 29 52  1  0  0  0  0
 30 53  1  0  0  0  0
 30 54  1  0  0  0  0
 30 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56593272

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
571

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAEAAAAAAAAAAAAGAAAAAAAAAA8eIEAAAAAAACx9AAAHgIAAAAADQ7BnyYz9vcIFACgAyZiZACCiCkhJ6AJmCA+7piNbqLF+9vUNCpuwBvK6Cew0BMOIEABAgACQBBAgAIEAASAIAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[4-(2-chlorophenyl)piperazin-1-yl]-2-cyclopropyl-6,7-dimethoxy-quinazoline

> <PUBCHEM_IUPAC_CAS_NAME>
4-[4-(2-chlorophenyl)-1-piperazinyl]-2-cyclopropyl-6,7-dimethoxyquinazoline

> <PUBCHEM_IUPAC_NAME>
4-[4-(2-chlorophenyl)piperazin-1-yl]-2-cyclopropyl-6,7-dimethoxyquinazoline

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[4-(2-chlorophenyl)piperazin-1-yl]-2-cyclopropyl-6,7-dimethoxy-quinazoline

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[4-(2-chlorophenyl)piperazino]-2-cyclopropyl-6,7-dimethoxy-quinazoline

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H25ClN4O2/c1-29-20-13-16-18(14-21(20)30-2)25-22(15-7-8-15)26-23(16)28-11-9-27(10-12-28)19-6-4-3-5-17(19)24/h3-6,13-15H,7-12H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
KMQHCXSTAQSUDR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.7

> <PUBCHEM_EXACT_MASS>
424.166604

> <PUBCHEM_MOLECULAR_FORMULA>
C23H25ClN4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
424.9232

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=C2C(=C1)C(=NC(=N2)C3CC3)N4CCN(CC4)C5=CC=CC=C5Cl)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=C2C(=C1)C(=NC(=N2)C3CC3)N4CCN(CC4)C5=CC=CC=C5Cl)OC

> <PUBCHEM_CACTVS_TPSA>
50.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
424.166604

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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  17  8
17  18  8
17  20  8
18  21  8
19  24  8
19  25  8
20  22  8
21  23  8
22  23  8
24  26  8
25  27  8
26  28  8
27  28  8
5  11  8
5  12  8
7  11  8
7  18  8

$$$$