71029076
  -OEChem-05062401142D

 68 72  0     1  0  0  0  0  0999 V2000
   15.6886   -3.6284    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   13.9682   -2.6085    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.5109    0.4260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468    3.4260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5109    2.4260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9128    1.9260    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    1.9260    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827    2.4260    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
   14.0029    2.4607    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9913   -0.6086    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9090    0.9052    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6448    0.9260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7788    0.4260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6448    1.9260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9128    0.9260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7788    2.4260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468    2.4260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147    2.4260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3769    0.9260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487    1.9260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4782    3.4205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    3.6284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3769    1.9260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2429    0.4260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6691    2.0193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.7624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1090    0.9260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2429    2.4260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1090    1.9260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0029    0.3913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5109    3.4260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9090    1.9468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8515   -1.1186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8400   -2.1185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7233   -0.6286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7001   -2.6285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5835   -1.1386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5719   -2.1385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6448    0.3060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3803   -0.0490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1774   -0.0490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2554    1.8183    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8569    2.5086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3022    1.0337    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7008    0.3434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1774    2.9009    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3803    2.9009    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    1.3060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7133    2.9009    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9162    2.9009    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0502    1.4510    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8472    1.4510    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0982    3.4205    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5430    4.0371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6916    4.2181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9336    3.8806    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2429   -0.1940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5402    1.4128    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834    2.6976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2429    3.0460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4508   -0.9124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1309    3.4260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5109    4.0460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8909    3.4260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4447    2.2589    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7304   -0.0087    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1239   -0.8348    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1052   -2.4547    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 36  1  0  0  0  0
  2 34  1  0  0  0  0
  3 12  1  0  0  0  0
  3 19  1  0  0  0  0
  4 17  2  0  0  0  0
  5 23  1  0  0  0  0
  5 31  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 48  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 25  1  0  0  0  0
  9 29  1  0  0  0  0
  9 32  2  0  0  0  0
 10 30  1  0  0  0  0
 10 33  1  0  0  0  0
 10 61  1  0  0  0  0
 11 30  2  0  0  0  0
 11 32  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 39  1  0  0  0  0
 13 15  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 16  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 18 20  1  0  0  0  0
 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
 19 23  2  0  0  0  0
 19 24  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
 21 22  1  0  0  0  0
 21 53  1  0  0  0  0
 21 54  1  0  0  0  0
 22 26  1  0  0  0  0
 22 55  1  0  0  0  0
 22 56  1  0  0  0  0
 23 28  1  0  0  0  0
 24 27  2  0  0  0  0
 24 57  1  0  0  0  0
 25 26  2  0  0  0  0
 25 58  1  0  0  0  0
 26 59  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 28 29  2  0  0  0  0
 28 60  1  0  0  0  0
 31 62  1  0  0  0  0
 31 63  1  0  0  0  0
 31 64  1  0  0  0  0
 32 65  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 34 36  1  0  0  0  0
 35 37  2  0  0  0  0
 35 66  1  0  0  0  0
 36 38  2  0  0  0  0
 37 38  1  0  0  0  0
 37 67  1  0  0  0  0
 38 68  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71029076

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
803

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sQAEAAAAAAAAAAAAAAAAAQAAAAA8eIEAAAAAAACx9AAAHwIQAAAADB7hni439vfIFACoAyZndACCiCkxJ6AJ2KA+7piNbuLF+9uWPCru1hvK6Cew0BMOIEABAgICQABAgAIEBASAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[4-(3-chloro-2-fluoro-anilino)-7-methoxy-quinazolin-6-yl]oxy-N-[2-(2,3-dihydropyrrol-1-yl)ethyl]piperidine-1-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
4-[[4-(3-chloro-2-fluoroanilino)-7-methoxy-6-quinazolinyl]oxy]-N-[2-(2,3-dihydropyrrol-1-yl)ethyl]-1-piperidinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-<I>N</I>-[2-(2,3-dihydropyrrol-1-yl)ethyl]piperidine-1-carboxamide

> <PUBCHEM_IUPAC_NAME>
4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-[2-(2,3-dihydropyrrol-1-yl)ethyl]piperidine-1-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[4-[(3-chloranyl-2-fluoranyl-phenyl)amino]-7-methoxy-quinazolin-6-yl]oxy-N-[2-(2,3-dihydropyrrol-1-yl)ethyl]piperidine-1-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[4-(3-chloro-2-fluoro-anilino)-7-methoxy-quinazolin-6-yl]oxy-N-[2-(2-pyrrolin-1-yl)ethyl]piperidine-1-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H30ClFN6O3/c1-37-23-16-22-19(26(32-17-31-22)33-21-6-4-5-20(28)25(21)29)15-24(23)38-18-7-12-35(13-8-18)27(36)30-9-14-34-10-2-3-11-34/h2,4-6,10,15-18H,3,7-9,11-14H2,1H3,(H,30,36)(H,31,32,33)

> <PUBCHEM_IUPAC_INCHIKEY>
FDRMBFHIXGKMJX-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.7

> <PUBCHEM_EXACT_MASS>
540.2051947

> <PUBCHEM_MOLECULAR_FORMULA>
C27H30ClFN6O3

> <PUBCHEM_MOLECULAR_WEIGHT>
541.0

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=C2C(=C1)N=CN=C2NC3=C(C(=CC=C3)Cl)F)OC4CCN(CC4)C(=O)NCCN5CCC=C5

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=C2C(=C1)N=CN=C2NC3=C(C(=CC=C3)Cl)F)OC4CCN(CC4)C(=O)NCCN5CCC=C5

> <PUBCHEM_CACTVS_TPSA>
91.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
540.2051947

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
38

> <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  30  8
11  32  8
19  23  8
19  24  8
23  28  8
24  27  8
27  29  8
27  30  8
28  29  8
33  34  8
33  35  8
34  36  8
35  37  8
36  38  8
37  38  8
9  29  8
9  32  8

$$$$