53245590
  -OEChem-05241318292D

 59 63  0     0  0  0  0  0  0999 V2000
    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
    3.0000   -2.5121    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
    2.1340   -3.0121    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
    1.8240   -2.4751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970   -3.3221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4440   -3.5490    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 22  1  0  0  0  0
  1 29  1  0  0  0  0
  2 23  1  0  0  0  0
  2 30  1  0  0  0  0
  3 24  1  0  0  0  0
  3 31  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 32  1  0  0  0  0
  9 10  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 12 17  1  0  0  0  0
 13 15  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 16  1  0  0  0  0
 14 37  1  0  0  0  0
 14 40  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  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 45  1  0  0  0  0
 21 23  1  0  0  0  0
 21 46  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 47  1  0  0  0  0
 26 28  1  0  0  0  0
 26 48  1  0  0  0  0
 27 28  2  0  0  0  0
 27 49  1  0  0  0  0
 28 50  1  0  0  0  0
 29 51  1  0  0  0  0
 29 52  1  0  0  0  0
 29 53  1  0  0  0  0
 30 57  1  0  0  0  0
 30 58  1  0  0  0  0
 30 59  1  0  0  0  0
 31 54  1  0  0  0  0
 31 55  1  0  0  0  0
 31 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53245590

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
583

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAGAAAAAAAAAA8eIEAAAAAAACx9AAAHgAAAAAADQzBnwYz9vcIFACgAyZiZACCiCkhIqAJmCA/7JiPbqLE+duVNCpuwBva6Cew0BMOIEABAgACUABAgAIEAASgAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
2-cyclopropyl-6,7-dimethoxy-4-[4-(2-methoxyphenyl)-1-piperazinyl]quinazoline

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H28N4O3/c1-29-20-7-5-4-6-19(20)27-10-12-28(13-11-27)24-17-14-21(30-2)22(31-3)15-18(17)25-23(26-24)16-8-9-16/h4-7,14-16H,8-13H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
SWEOAXMICIJCQC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.1

> <PUBCHEM_EXACT_MASS>
420.216141

> <PUBCHEM_MOLECULAR_FORMULA>
C24H28N4O3

> <PUBCHEM_MOLECULAR_WEIGHT>
420.50412

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

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

> <PUBCHEM_CACTVS_TPSA>
60

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
420.216141

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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

$$$$