50946942
  -OEChem-04262418272D

 56 60  0     0  0  0  0  0  0999 V2000
    9.8622    0.7694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -2.2306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.7694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    1.7694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.7306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.7694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8570   -2.8184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4751   -2.8184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1660   -3.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1660   -3.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    1.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    2.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    0.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    2.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    0.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -1.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    1.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    3.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    0.8041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.7514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    2.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    3.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    3.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    0.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5470   -2.2814    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2906   -3.0705    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0414   -3.0705    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7850   -2.2814    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5596   -3.8983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2308   -4.3860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1012   -4.3860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7725   -3.8983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1860    2.3520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    1.6618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8656   -0.2055    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6626   -0.2055    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6626    2.7444    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8656    2.7444    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3422    0.1868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7407    0.8771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -1.8852    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4592    3.5794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    1.4240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -1.0635    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2651    1.9594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    0.6023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    4.3894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2651    3.5794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4182   -0.2675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2651   -0.0406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0382    0.8064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  1 29  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2 15  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  3 16  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  4 18  1  0  0  0  0
  5 15  2  0  0  0  0
  5 16  1  0  0  0  0
  6 16  2  0  0  0  0
  6 19  1  0  0  0  0
  7  9  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 10  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 10  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 13  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 14  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 15 17  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  2  0  0  0  0
 18 21  1  0  0  0  0
 18 22  2  0  0  0  0
 19 23  2  0  0  0  0
 20 24  1  0  0  0  0
 20 46  1  0  0  0  0
 21 26  2  0  0  0  0
 22 27  1  0  0  0  0
 22 47  1  0  0  0  0
 23 25  1  0  0  0  0
 23 48  1  0  0  0  0
 24 25  2  0  0  0  0
 24 49  1  0  0  0  0
 25 51  1  0  0  0  0
 26 28  1  0  0  0  0
 26 50  1  0  0  0  0
 27 28  2  0  0  0  0
 27 52  1  0  0  0  0
 28 53  1  0  0  0  0
 29 54  1  0  0  0  0
 29 55  1  0  0  0  0
 29 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
50946942

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
519

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oAAAAAAAAAAAAAAAAAAAAWAAAAA8eIEAAAAAAACx9AAAHgAAAAAADAzBngYz9vcIFACgAyZiZACCiCkhIqAJmCA/bJiObqLE+duVNChswBPY6CeQwAAOAAAAAAACEAAAAAAAAAQgAAAAAAAAAA==

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

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[4-(2-methoxyphenyl)piperazin-1-yl]-4-pyrrolidin-1-ylquinazoline

> <PUBCHEM_IUPAC_NAME>
2-[4-(2-methoxyphenyl)piperazin-1-yl]-4-pyrrolidin-1-ylquinazoline

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H27N5O/c1-29-21-11-5-4-10-20(21)26-14-16-28(17-15-26)23-24-19-9-3-2-8-18(19)22(25-23)27-12-6-7-13-27/h2-5,8-11H,6-7,12-17H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
IULLYDXAGYSGRF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.5

> <PUBCHEM_EXACT_MASS>
389.22156050

> <PUBCHEM_MOLECULAR_FORMULA>
C23H27N5O

> <PUBCHEM_MOLECULAR_WEIGHT>
389.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=CC=C1N2CCN(CC2)C3=NC4=CC=CC=C4C(=N3)N5CCCC5

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=CC=C1N2CCN(CC2)C3=NC4=CC=CC=C4C(=N3)N5CCCC5

> <PUBCHEM_CACTVS_TPSA>
44.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
389.22156050

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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  17  8
17  19  8
17  20  8
18  21  8
18  22  8
19  23  8
20  24  8
21  26  8
22  27  8
23  25  8
24  25  8
26  28  8
27  28  8
5  15  8
5  16  8
6  16  8
6  19  8

$$$$