70268900
  -OEChem-04232413102D

 67 70  0     1  0  0  0  0  0999 V2000
    8.9962   -1.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    0.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680    0.0359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680    2.0842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -0.9400    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    6.3981   -2.9400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    2.0600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.5600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    3.0600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    2.0600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -1.4400    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.5320   -1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -2.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320   -2.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320    0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    3.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -2.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320    1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381    0.0253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381    2.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -3.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9962   -2.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9962   -2.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.5808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8718    3.0841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.8200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3200   -0.8574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9215   -1.5477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4762   -3.0226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8747   -2.3323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9215   -2.3323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3200   -3.0226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5976    1.0850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3947    1.0850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9181    3.6426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5195    2.9523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0742    1.4774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4728    2.1677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3947    4.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5976    4.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3991    3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453   -0.5946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453    2.7146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3762   -3.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6162   -3.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9962   -3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6161   -2.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9962   -1.8200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9962   -1.8200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3762   -2.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9962   -3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079    1.0706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619    0.8404    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6921   -0.0056    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4918    3.0818    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8742    3.7041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2518    3.0865    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 23  1  0  0  0  0
  2 16  2  0  0  0  0
  3 30  1  0  0  0  0
  3 32  1  0  0  0  0
  4 31  1  0  0  0  0
  4 33  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 15  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 41  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 15  2  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 50  1  0  0  0  0
 10 20  2  0  0  0  0
 10 24  1  0  0  0  0
 11 13  1  0  0  0  0
 11 16  1  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 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 17  1  0  0  0  0
 17 24  1  0  0  0  0
 17 25  2  0  0  0  0
 18 21  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 19 22  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
 22 48  1  0  0  0  0
 22 49  1  0  0  0  0
 23 27  1  0  0  0  0
 23 28  1  0  0  0  0
 23 29  1  0  0  0  0
 24 26  2  0  0  0  0
 25 30  1  0  0  0  0
 25 51  1  0  0  0  0
 26 31  1  0  0  0  0
 26 52  1  0  0  0  0
 27 53  1  0  0  0  0
 27 54  1  0  0  0  0
 27 55  1  0  0  0  0
 28 56  1  0  0  0  0
 28 57  1  0  0  0  0
 28 58  1  0  0  0  0
 29 59  1  0  0  0  0
 29 60  1  0  0  0  0
 29 61  1  0  0  0  0
 30 31  2  0  0  0  0
 32 62  1  0  0  0  0
 32 63  1  0  0  0  0
 32 64  1  0  0  0  0
 33 65  1  0  0  0  0
 33 66  1  0  0  0  0
 33 67  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70268900

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
655

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7uAAAAAAAAAAAAAAAAAAAAAAAAAA8WLEAAAAAAACx8AAAHgAQAAAADGzBngYz/vfIFACoAybybACCiCkhIqABmKG+7JiPbqrE+PuXNCpu0Bva6Cew0BMOIEABAgACQABAgAIEAASAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
tert-butyl 1-(6,7-dimethoxy-2-piperazin-1-yl-quinazolin-4-yl)piperazine-2-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
1-[6,7-dimethoxy-2-(1-piperazinyl)-4-quinazolinyl]-2-piperazinecarboxylic acid tert-butyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>tert</I>-butyl 1-(6,7-dimethoxy-2-piperazin-1-ylquinazolin-4-yl)piperazine-2-carboxylate

> <PUBCHEM_IUPAC_NAME>
tert-butyl 1-(6,7-dimethoxy-2-piperazin-1-ylquinazolin-4-yl)piperazine-2-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
tert-butyl 1-(6,7-dimethoxy-2-piperazin-1-yl-quinazolin-4-yl)piperazine-2-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(6,7-dimethoxy-2-piperazino-quinazolin-4-yl)piperazine-2-carboxylic acid tert-butyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H34N6O4/c1-23(2,3)33-21(30)17-14-25-8-11-29(17)20-15-12-18(31-4)19(32-5)13-16(15)26-22(27-20)28-9-6-24-7-10-28/h12-13,17,24-25H,6-11,14H2,1-5H3

> <PUBCHEM_IUPAC_INCHIKEY>
QCTJBQWWNWRDLS-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2

> <PUBCHEM_EXACT_MASS>
458.26415359

> <PUBCHEM_MOLECULAR_FORMULA>
C23H34N6O4

> <PUBCHEM_MOLECULAR_WEIGHT>
458.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)(C)OC(=O)C1CNCCN1C2=NC(=NC3=CC(=C(C=C32)OC)OC)N4CCNCC4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)(C)OC(=O)C1CNCCN1C2=NC(=NC3=CC(=C(C=C32)OC)OC)N4CCNCC4

> <PUBCHEM_CACTVS_TPSA>
101

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
458.26415359

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
10  20  8
10  24  8
11  16  3
15  17  8
17  24  8
17  25  8
24  26  8
25  30  8
26  31  8
30  31  8
8  15  8
8  20  8

$$$$