70178773
  -OEChem-05072411292D

 54 57  0     1  0  0  0  0  0999 V2000
   13.3263   -3.2671    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -3.2671    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3320    1.7571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942    1.7329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680    1.7704    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    9.8622    1.7329    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -1.2671    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    0.2329    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6000    1.7638    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6038    2.7637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.2671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7398    3.2671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8718    2.7704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.2604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.2738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1961    1.2537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1022    1.7676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1961    0.2121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9961    1.2329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9961    0.2329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1022   -0.3017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -0.2671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    1.2329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282   -1.7671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282   -2.7671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942   -1.2671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942   -3.2671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4602   -1.7671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4602   -2.7671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942    2.7329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5976    1.1438    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2140    2.6537    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8181    3.3455    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3317    0.7937    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1287    0.7906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1401    3.7405    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3430    3.7436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6620    3.3538    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2608    2.6651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0637    0.7870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8608    0.7839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6921    1.8119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619    0.9658    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079    0.7356    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1093    2.3875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6604   -0.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1093   -0.9217    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3252   -1.5771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942   -0.6471    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942   -3.8871    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9972   -1.4571    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2142    2.7329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942    3.3529    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9742    2.7329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  0  0  0  0
  2 25  1  0  0  0  0
  3 14  1  0  0  0  0
  3 16  1  0  0  0  0
  4 23  1  0  0  0  0
  4 30  1  0  0  0  0
  5 11  1  0  0  0  0
  5 13  1  0  0  0  0
  5 15  1  0  0  0  0
  6 19  1  0  0  0  0
  6 23  2  0  0  0  0
  7 22  1  0  0  0  0
  7 24  1  0  0  0  0
  7 48  1  0  0  0  0
  8 22  2  0  0  0  0
  8 23  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  1  6  0  0  0
  9 31  1  0  0  0  0
 10 12  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 13  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 45  1  0  0  0  0
 18 21  2  0  0  0  0
 18 46  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 47  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  2  0  0  0  0
 26 49  1  0  0  0  0
 27 29  2  0  0  0  0
 27 50  1  0  0  0  0
 28 29  1  0  0  0  0
 28 51  1  0  0  0  0
 30 52  1  0  0  0  0
 30 53  1  0  0  0  0
 30 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70178773

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
547

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sQAEAAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAACx9AAAHwIQAAAADQ7hni4z9vfIFACgAyZiZACCiCkhJ6AJmCA+bpiMLuLF+9uGPCju0BvI6CeQ0AMOIABAAgACAABAAIAEAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(4-chloro-2-fluoro-phenyl)-2-methoxy-7-[[(3S)-1-methyl-3-piperidyl]methoxy]quinazolin-4-amine

> <PUBCHEM_IUPAC_CAS_NAME>
N-(4-chloro-2-fluorophenyl)-2-methoxy-7-[[(3S)-1-methyl-3-piperidinyl]methoxy]-4-quinazolinamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(4-chloro-2-fluorophenyl)-2-methoxy-7-[[(3<I>S</I>)-1-methylpiperidin-3-yl]methoxy]quinazolin-4-amine

> <PUBCHEM_IUPAC_NAME>
N-(4-chloro-2-fluorophenyl)-2-methoxy-7-[[(3S)-1-methylpiperidin-3-yl]methoxy]quinazolin-4-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(4-chloranyl-2-fluoranyl-phenyl)-2-methoxy-7-[[(3S)-1-methylpiperidin-3-yl]methoxy]quinazolin-4-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(4-chloro-2-fluoro-phenyl)-[2-methoxy-7-[[(3S)-1-methyl-3-piperidyl]methoxy]quinazolin-4-yl]amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H24ClFN4O2/c1-28-9-3-4-14(12-28)13-30-16-6-7-17-20(11-16)26-22(29-2)27-21(17)25-19-8-5-15(23)10-18(19)24/h5-8,10-11,14H,3-4,9,12-13H2,1-2H3,(H,25,26,27)/t14-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
GCCPWDLIASDPOV-AWEZNQCLSA-N

> <PUBCHEM_XLOGP3_AA>
5.2

> <PUBCHEM_EXACT_MASS>
430.1571819

> <PUBCHEM_MOLECULAR_FORMULA>
C22H24ClFN4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
430.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1CCCC(C1)COC2=CC3=C(C=C2)C(=NC(=N3)OC)NC4=C(C=C(C=C4)Cl)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1CCC[C@@H](C1)COC2=CC3=C(C=C2)C(=NC(=N3)OC)NC4=C(C=C(C=C4)Cl)F

> <PUBCHEM_CACTVS_TPSA>
59.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
430.1571819

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
16  17  8
16  18  8
17  19  8
18  21  8
19  20  8
20  21  8
20  22  8
24  25  8
24  26  8
25  27  8
26  28  8
27  29  8
28  29  8
6  19  8
6  23  8
8  22  8
8  23  8
9  14  6

$$$$