10458325
  -OEChem-10111523172D

 58 62  0     1  0  0  0  0  0999 V2000
   11.5673   -4.7944    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   13.3108   -3.8145    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.8469   -3.7744    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3896    1.2600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3896   -0.7400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.2944    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8816    1.2947    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7877   -0.2608    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8701   -1.7746    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4409    3.9625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9409    3.0964    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5236    2.7600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6100    2.3533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4190    3.7546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7738    4.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9691    3.3057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3896    2.2600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.7944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2556    0.7600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2556   -0.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1216    1.2600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9877    0.7600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1216   -0.7400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9877   -0.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8816   -0.7746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3896   -1.7400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7877    0.7809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7302   -2.2845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7187   -3.2845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6020   -1.7946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5789   -3.7944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4622   -2.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4506   -3.3045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8649    4.6992    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5149    2.3609    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0436    3.0977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0390    3.7546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4838    4.3712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1084    1.9889    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9200    1.8164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2747    5.0649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4630    5.2360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3491    3.3066    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030    2.6892    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0002    2.1524    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6016    2.8426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    5.3313    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    5.1044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    4.2574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1216    1.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1216   -1.3600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7696   -1.7400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3896   -2.3600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0096   -1.7400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3234    1.0929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3296   -2.0783    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6092   -1.1746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0027   -2.0008    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 31  1  0  0  0  0
  2 33  1  0  0  0  0
  3 29  1  0  0  0  0
  4 17  1  0  0  0  0
  4 19  1  0  0  0  0
  5 20  1  0  0  0  0
  5 26  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 18  1  0  0  0  0
  7 22  1  0  0  0  0
  7 27  2  0  0  0  0
  8 25  2  0  0  0  0
  8 27  1  0  0  0  0
  9 25  1  0  0  0  0
  9 28  1  0  0  0  0
  9 56  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 34  1  6  0  0  0
 11 13  1  0  0  0  0
 11 16  1  0  0  0  0
 11 35  1  6  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 17  1  0  0  0  0
 12 36  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 23  1  0  0  0  0
 21 22  2  0  0  0  0
 21 50  1  0  0  0  0
 22 24  1  0  0  0  0
 23 24  2  0  0  0  0
 23 51  1  0  0  0  0
 24 25  1  0  0  0  0
 26 52  1  0  0  0  0
 26 53  1  0  0  0  0
 26 54  1  0  0  0  0
 27 55  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 32  2  0  0  0  0
 30 57  1  0  0  0  0
 31 33  2  0  0  0  0
 32 33  1  0  0  0  0
 32 58  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10458325

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
652

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sQAGAAAAAAAAAAAAAAAAAeIAAAA8YIAAAAAWAACx9AAAHwIQAAAADQ7hni439vfIFACgAyZjZACCiCkxJ6AJ2mA+7piNLuLF+tuGPCru0BvK6Cew0BMOoEBBAgICQARAgIIEBASACQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
7-[[(3aS,6aR)-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]methoxy]-N-(3,4-dichloro-2-fluoro-phenyl)-6-methoxy-quinazolin-4-amine

> <PUBCHEM_IUPAC_CAS_NAME>
7-[[(3aS,6aR)-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]methoxy]-N-(3,4-dichloro-2-fluorophenyl)-6-methoxy-4-quinazolinamine

> <PUBCHEM_IUPAC_NAME>
7-[[(3aS,6aR)-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]methoxy]-N-(3,4-dichloro-2-fluorophenyl)-6-methoxyquinazolin-4-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
7-[[(3aS,6aR)-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]methoxy]-N-[3,4-bis(chloranyl)-2-fluoranyl-phenyl]-6-methoxy-quinazolin-4-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[7-[[(3aS,6aR)-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]methoxy]-6-methoxy-quinazolin-4-yl]-(3,4-dichloro-2-fluoro-phenyl)amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H25Cl2FN4O2/c1-31-9-14-5-13(6-15(14)10-31)11-33-21-8-19-16(7-20(21)32-2)24(29-12-28-19)30-18-4-3-17(25)22(26)23(18)27/h3-4,7-8,12-15H,5-6,9-11H2,1-2H3,(H,28,29,30)/t13?,14-,15+

> <PUBCHEM_IUPAC_INCHIKEY>
HVXKQKFEHMGHSL-GOOCMWNKSA-N

> <PUBCHEM_XLOGP3_AA>
5.8

> <PUBCHEM_EXACT_MASS>
490.13386

> <PUBCHEM_MOLECULAR_FORMULA>
C24H25Cl2FN4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
491.385303

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1CC2CC(CC2C1)COC3=C(C=C4C(=C3)N=CN=C4NC5=C(C(=C(C=C5)Cl)Cl)F)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1C[C@H]2CC(C[C@H]2C1)COC3=C(C=C4C(=C3)N=CN=C4NC5=C(C(=C(C=C5)Cl)Cl)F)OC

> <PUBCHEM_CACTVS_TPSA>
59.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
490.13386

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
3

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  34  6
11  35  6
19  20  8
19  21  8
20  23  8
21  22  8
22  24  8
23  24  8
24  25  8
28  29  8
28  30  8
29  31  8
30  32  8
31  33  8
32  33  8
7  22  8
7  27  8
8  25  8
8  27  8

$$$$