56697190
  -OEChem-05132401112D

 61 65  0     0  0  0  0  0  0999 V2000
    2.8680    1.3746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680    3.4229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.3988    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -1.6012    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.8988    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    3.3988    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    3.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0437    2.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2346    4.3933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7128    3.7352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2128    4.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    2.8988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320   -0.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    1.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320   -1.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -1.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320    1.8988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320    2.8988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -2.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381    1.3641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381    3.4334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.8780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.9196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -3.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320   -3.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -4.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320   -4.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -4.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.8713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8718    4.4229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1626    2.7796    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7337    2.4551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5453    2.6276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1698    5.0099    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6146    4.3933    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1277    3.2744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2144    4.0996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7792    4.8534    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0212    5.1909    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3200    0.4814    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9215   -0.2089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8747   -0.2089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4762    0.4814    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9215   -0.9936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3200   -1.6838    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4762   -1.6838    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8747   -0.9936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453    0.7442    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453    4.0534    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010   -2.7912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9951   -2.7912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010   -4.4112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9951   -4.4112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -5.2212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079    2.4094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619    2.1792    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6921    1.3332    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4918    4.4205    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8742    5.0429    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2518    4.4253    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  1 30  1  0  0  0  0
  2 24  1  0  0  0  0
  2 31  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  4 20  1  0  0  0  0
  5 12  1  0  0  0  0
  5 15  2  0  0  0  0
  6 12  2  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  7 32  1  0  0  0  0
  8 10  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 11  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 11  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 13 16  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 17  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 18  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 18 19  1  0  0  0  0
 18 21  2  0  0  0  0
 19 22  2  0  0  0  0
 20 25  2  0  0  0  0
 20 26  1  0  0  0  0
 21 23  1  0  0  0  0
 21 49  1  0  0  0  0
 22 24  1  0  0  0  0
 22 50  1  0  0  0  0
 23 24  2  0  0  0  0
 25 27  1  0  0  0  0
 25 51  1  0  0  0  0
 26 28  2  0  0  0  0
 26 52  1  0  0  0  0
 27 29  2  0  0  0  0
 27 53  1  0  0  0  0
 28 29  1  0  0  0  0
 28 54  1  0  0  0  0
 29 55  1  0  0  0  0
 30 56  1  0  0  0  0
 30 57  1  0  0  0  0
 30 58  1  0  0  0  0
 31 59  1  0  0  0  0
 31 60  1  0  0  0  0
 31 61  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56697190

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
558

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAYAAAAA8eIEAAAAAAACx9AAAHgAAAAAADQzBnwYz9vcIFACgAyZiZACCiCkhIqAJmCA+7JiNbqLE+duUNCpuwBvK6Cew0BMOIEABAgACQABAgAIEAASAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-cyclopentyl-6,7-dimethoxy-4-(4-phenylpiperazin-1-yl)quinazoline

> <PUBCHEM_IUPAC_CAS_NAME>
2-cyclopentyl-6,7-dimethoxy-4-(4-phenyl-1-piperazinyl)quinazoline

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-cyclopentyl-6,7-dimethoxy-4-(4-phenylpiperazin-1-yl)quinazoline

> <PUBCHEM_IUPAC_NAME>
2-cyclopentyl-6,7-dimethoxy-4-(4-phenylpiperazin-1-yl)quinazoline

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-cyclopentyl-6,7-dimethoxy-4-(4-phenylpiperazin-1-yl)quinazoline

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-cyclopentyl-6,7-dimethoxy-4-(4-phenylpiperazino)quinazoline

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H30N4O2/c1-30-22-16-20-21(17-23(22)31-2)26-24(18-8-6-7-9-18)27-25(20)29-14-12-28(13-15-29)19-10-4-3-5-11-19/h3-5,10-11,16-18H,6-9,12-15H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
UQEUQSZWRDMAHT-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.2

> <PUBCHEM_EXACT_MASS>
418.23687621

> <PUBCHEM_MOLECULAR_FORMULA>
C25H30N4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
418.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=C2C(=C1)C(=NC(=N2)C3CCCC3)N4CCN(CC4)C5=CC=CC=C5)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=C2C(=C1)C(=NC(=N2)C3CCCC3)N4CCN(CC4)C5=CC=CC=C5)OC

> <PUBCHEM_CACTVS_TPSA>
50.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
418.23687621

> <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>
15  18  8
18  19  8
18  21  8
19  22  8
20  25  8
20  26  8
21  23  8
22  24  8
23  24  8
25  27  8
26  28  8
27  29  8
28  29  8
5  12  8
5  15  8
6  12  8
6  19  8

$$$$