69119860
  -OEChem-05072401212D

 57 61  0     0  0  0  0  0  0999 V2000
    3.6750    2.9976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6750    0.9976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1555   -0.0370    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1324   -2.0368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0731    1.4768    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1671    3.0323    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090    5.4976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    6.0854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6180    6.0854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0746   -7.0365    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3090    7.0365    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2838   -0.5269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0157   -0.5469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2722   -1.5268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0041   -1.5469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1671    0.9630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1208   -3.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2731    1.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2731    2.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2491   -3.5267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9810   -3.5467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4071    0.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4071    2.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5411    1.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5411    2.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2375   -4.5266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9694   -4.5467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0731    2.5185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0977   -5.0366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6750    3.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090    4.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0861   -6.0366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090    1.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3090    7.0365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0784    0.0581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -0.6275    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6250   -0.6616    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2345    0.0332    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6629   -1.4121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0534   -2.1070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2094   -2.1319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6159   -1.4463    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7157   -3.2105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5215   -3.2430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4071    0.3776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4071    3.6176    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6970   -4.8304    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5028   -4.8628    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6089    2.8305    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2856    3.8900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8871    4.5803    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1984    4.6053    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5970    3.9150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1190    2.0346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2721    1.8076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4990    0.9607    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9446    7.5381    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  1 30  1  0  0  0  0
  2 24  1  0  0  0  0
  2 33  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  3 16  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  4 17  1  0  0  0  0
  5 16  2  0  0  0  0
  5 28  1  0  0  0  0
  6 19  1  0  0  0  0
  6 28  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 31  1  0  0  0  0
  8 34  2  0  0  0  0
  9 11  2  0  0  0  0
 10 32  3  0  0  0  0
 11 34  1  0  0  0  0
 12 14  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  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 39  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 18  1  0  0  0  0
 17 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 19  1  0  0  0  0
 18 22  2  0  0  0  0
 19 23  2  0  0  0  0
 20 26  1  0  0  0  0
 20 43  1  0  0  0  0
 21 27  2  0  0  0  0
 21 44  1  0  0  0  0
 22 24  1  0  0  0  0
 22 45  1  0  0  0  0
 23 25  1  0  0  0  0
 23 46  1  0  0  0  0
 24 25  2  0  0  0  0
 26 29  2  0  0  0  0
 26 47  1  0  0  0  0
 27 29  1  0  0  0  0
 27 48  1  0  0  0  0
 28 49  1  0  0  0  0
 29 32  1  0  0  0  0
 30 31  1  0  0  0  0
 30 50  1  0  0  0  0
 30 51  1  0  0  0  0
 31 52  1  0  0  0  0
 31 53  1  0  0  0  0
 33 54  1  0  0  0  0
 33 55  1  0  0  0  0
 33 56  1  0  0  0  0
 34 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69119860

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
689

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB78AAAAAAAAAAAAAAAAAAAAWAAAAA8eIEAAAAAAACx/AAAHgAIAAAADAzhngY39vcIFACyByZjZACyiCsxoqAd2CA+7JiP7qLE+duXPCruwBvK6C+w0BMOKEABAgACQABQgAIEAASAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[4-[6-methoxy-7-[2-(tetrazol-2-yl)ethoxy]quinazolin-4-yl]piperazin-1-yl]benzonitrile

> <PUBCHEM_IUPAC_CAS_NAME>
4-[4-[6-methoxy-7-[2-(2-tetrazolyl)ethoxy]-4-quinazolinyl]-1-piperazinyl]benzonitrile

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[4-[6-methoxy-7-[2-(tetrazol-2-yl)ethoxy]quinazolin-4-yl]piperazin-1-yl]benzonitrile

> <PUBCHEM_IUPAC_NAME>
4-[4-[6-methoxy-7-[2-(tetrazol-2-yl)ethoxy]quinazolin-4-yl]piperazin-1-yl]benzonitrile

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[4-[6-methoxy-7-[2-(1,2,3,4-tetrazol-2-yl)ethoxy]quinazolin-4-yl]piperazin-1-yl]benzenecarbonitrile

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[4-[6-methoxy-7-[2-(tetrazol-2-yl)ethoxy]quinazolin-4-yl]piperazino]benzonitrile

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H23N9O2/c1-33-21-12-19-20(13-22(21)34-11-10-32-28-16-27-29-32)25-15-26-23(19)31-8-6-30(7-9-31)18-4-2-17(14-24)3-5-18/h2-5,12-13,15-16H,6-11H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
RIZDMKXUJFHQDU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.1

> <PUBCHEM_EXACT_MASS>
457.19747101

> <PUBCHEM_MOLECULAR_FORMULA>
C23H23N9O2

> <PUBCHEM_MOLECULAR_WEIGHT>
457.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=C2C(=C1)C(=NC=N2)N3CCN(CC3)C4=CC=C(C=C4)C#N)OCCN5N=CN=N5

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=C2C(=C1)C(=NC=N2)N3CCN(CC3)C4=CC=C(C=C4)C#N)OCCN5N=CN=N5

> <PUBCHEM_CACTVS_TPSA>
118

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
457.19747101

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <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>
11  34  8
16  18  8
17  20  8
17  21  8
18  19  8
18  22  8
19  23  8
20  26  8
21  27  8
22  24  8
23  25  8
24  25  8
26  29  8
27  29  8
5  16  8
5  28  8
6  19  8
6  28  8
7  8  8
7  9  8
8  34  8
9  11  8

$$$$