70524462
  -OEChem-04272400282D

 59 61  0     1  0  0  0  0  0999 V2000
   12.4602    2.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680    0.2742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -1.7742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    1.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -2.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4602    1.7500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.3263    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1923    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3263    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381    0.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381   -1.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8718    1.2741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.2775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3991    0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0742   -0.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4728    0.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3947    2.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5976    2.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5976   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3947   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9181    1.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5195    1.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1957    0.7751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9928    0.7751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9233    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8632    0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5023    1.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7292    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8823    2.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7063    0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3263   -0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9463    0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9972    3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453    0.9046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453   -2.4046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350   -3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8611   -3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4918    1.2718    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8742    1.8941    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2518    1.2765    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079   -0.7394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619   -0.9696    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6921   -1.8156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 49  1  0  0  0  0
  2 25  1  0  0  0  0
  2 27  1  0  0  0  0
  3 26  1  0  0  0  0
  3 28  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  4 17  1  0  0  0  0
  5  9  1  0  0  0  0
  5 14  1  0  0  0  0
  5 38  1  0  0  0  0
  6 17  2  0  0  0  0
  6 20  1  0  0  0  0
  7 17  1  0  0  0  0
  7 21  2  0  0  0  0
  8 21  1  0  0  0  0
  8 52  1  0  0  0  0
  8 53  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 29  1  0  0  0  0
 10 12  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 13  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 15  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 16  1  0  0  0  0
 15 41  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  2  0  0  0  0
 21 22  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 23 50  1  0  0  0  0
 24 26  1  0  0  0  0
 24 51  1  0  0  0  0
 25 26  2  0  0  0  0
 27 54  1  0  0  0  0
 27 55  1  0  0  0  0
 27 56  1  0  0  0  0
 28 57  1  0  0  0  0
 28 58  1  0  0  0  0
 28 59  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70524462

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
475

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAAAAAAA8WIAAAAAAAACx8AAAHgAQCAAADTzhngYz9vfIFgCgAyZiZACCiCkhIqABmKA+7JiPPqLE+NuEdCpu0Bva6Cew0BMOIEABAgACQABAgAIEAASAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[[1-(4-amino-6,7-dimethoxy-quinazolin-2-yl)-4-piperidyl]amino]-3-methyl-butan-2-ol

> <PUBCHEM_IUPAC_CAS_NAME>
1-[[1-(4-amino-6,7-dimethoxy-2-quinazolinyl)-4-piperidinyl]amino]-3-methyl-2-butanol

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-[[1-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperidin-4-yl]amino]-3-methylbutan-2-ol

> <PUBCHEM_IUPAC_NAME>
1-[[1-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperidin-4-yl]amino]-3-methylbutan-2-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[[1-(4-azanyl-6,7-dimethoxy-quinazolin-2-yl)piperidin-4-yl]amino]-3-methyl-butan-2-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[[1-(4-amino-6,7-dimethoxy-quinazolin-2-yl)-4-piperidyl]amino]-3-methyl-butan-2-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H31N5O3/c1-12(2)16(26)11-22-13-5-7-25(8-6-13)20-23-15-10-18(28-4)17(27-3)9-14(15)19(21)24-20/h9-10,12-13,16,22,26H,5-8,11H2,1-4H3,(H2,21,23,24)

> <PUBCHEM_IUPAC_INCHIKEY>
UTPKYUASUQTAKD-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
2.5

> <PUBCHEM_EXACT_MASS>
389.24268987

> <PUBCHEM_MOLECULAR_FORMULA>
C20H31N5O3

> <PUBCHEM_MOLECULAR_WEIGHT>
389.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)C(CNC1CCN(CC1)C2=NC3=CC(=C(C=C3C(=N2)N)OC)OC)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)C(CNC1CCN(CC1)C2=NC3=CC(=C(C=C3C(=N2)N)OC)OC)O

> <PUBCHEM_CACTVS_TPSA>
106

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
389.24268987

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
15  1  3
20  22  8
20  23  8
21  22  8
22  24  8
23  25  8
24  26  8
25  26  8
6  17  8
6  20  8
7  17  8
7  21  8

$$$$