70139640
  -OEChem-05072401412D

 59 62  0     1  0  0  0  0  0999 V2000
    8.7720   -4.6084    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.5827    1.4260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147    0.4260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147   -1.5740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2591   -2.6486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827    3.4260    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7952   -2.6086    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8067    0.4607    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7128   -1.0948    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4782    4.4206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6691    3.0193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    4.6285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.7624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487    2.9260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487    1.9260    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.3147    1.4260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -0.0740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -1.0740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468    0.4260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9128   -1.0740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9128   -0.0740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468   -1.5740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8067   -1.6086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6554   -3.1186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7128   -0.0532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147   -2.5740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5271   -2.6286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6438   -4.1185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3873   -3.1386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5040   -4.6285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3757   -4.1385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1192   -3.1586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0982    4.4206    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5430    5.0371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1675    2.6549    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9791    2.4824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6916    5.2181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9336    4.8806    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4984    4.1269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5851    3.3017    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0593    2.8184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6608    3.5086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9118    2.2360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9253    1.3184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5268    2.0086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827    0.8060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468    1.0460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468   -2.1940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2547   -2.9123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2485    0.2589    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6947   -2.5740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147   -3.1940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9347   -2.5740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5343   -2.0086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4968   -5.2484    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9091   -4.4547    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8031   -3.6919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6526   -3.4748    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4354   -2.6253    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 28  1  0  0  0  0
  2 15  1  0  0  0  0
  2 46  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4 18  1  0  0  0  0
  4 26  1  0  0  0  0
  5 29  1  0  0  0  0
  5 32  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 14  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  7 49  1  0  0  0  0
  8 21  1  0  0  0  0
  8 25  2  0  0  0  0
  9 23  2  0  0  0  0
  9 25  1  0  0  0  0
 10 12  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 13  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 13  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 15  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 16  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 22  1  0  0  0  0
 19 21  2  0  0  0  0
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 20 21  1  0  0  0  0
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 20 23  1  0  0  0  0
 22 48  1  0  0  0  0
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 25 50  1  0  0  0  0
 26 51  1  0  0  0  0
 26 52  1  0  0  0  0
 26 53  1  0  0  0  0
 27 29  2  0  0  0  0
 27 54  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 31  2  0  0  0  0
 30 55  1  0  0  0  0
 31 56  1  0  0  0  0
 32 57  1  0  0  0  0
 32 58  1  0  0  0  0
 32 59  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70139640

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
570

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uAAEAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAACx9AAAHgIQCAAADB7hniY39vfIFgCgAyZjZACCiCkxJ6AJ2CA+7piPPuLF+9vGPCru0Bvb6Cew0BMOIGABAgACQBBAwAIEAASAIAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[4-(2-chloro-5-methoxy-anilino)-6-methoxy-quinazolin-7-yl]oxy-3-pyrrolidin-1-yl-propan-2-ol

> <PUBCHEM_IUPAC_CAS_NAME>
1-[[4-(2-chloro-5-methoxyanilino)-6-methoxy-7-quinazolinyl]oxy]-3-(1-pyrrolidinyl)-2-propanol

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-[4-(2-chloro-5-methoxyanilino)-6-methoxyquinazolin-7-yl]oxy-3-pyrrolidin-1-ylpropan-2-ol

> <PUBCHEM_IUPAC_NAME>
1-[4-(2-chloro-5-methoxyanilino)-6-methoxyquinazolin-7-yl]oxy-3-pyrrolidin-1-ylpropan-2-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[4-[(2-chloranyl-5-methoxy-phenyl)amino]-6-methoxy-quinazolin-7-yl]oxy-3-pyrrolidin-1-yl-propan-2-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[4-(2-chloro-5-methoxy-anilino)-6-methoxy-quinazolin-7-yl]oxy-3-pyrrolidino-propan-2-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H27ClN4O4/c1-30-16-5-6-18(24)20(9-16)27-23-17-10-21(31-2)22(11-19(17)25-14-26-23)32-13-15(29)12-28-7-3-4-8-28/h5-6,9-11,14-15,29H,3-4,7-8,12-13H2,1-2H3,(H,25,26,27)

> <PUBCHEM_IUPAC_INCHIKEY>
HZXQVGBIYYELLZ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.9

> <PUBCHEM_EXACT_MASS>
458.1720830

> <PUBCHEM_MOLECULAR_FORMULA>
C23H27ClN4O4

> <PUBCHEM_MOLECULAR_WEIGHT>
458.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC(=C(C=C1)Cl)NC2=NC=NC3=CC(=C(C=C32)OC)OCC(CN4CCCC4)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC(=C(C=C1)Cl)NC2=NC=NC3=CC(=C(C=C32)OC)OCC(CN4CCCC4)O

> <PUBCHEM_CACTVS_TPSA>
89

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
458.1720830

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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>
17  18  8
17  19  8
18  22  8
19  21  8
15  2  3
20  21  8
20  22  8
20  23  8
24  27  8
24  28  8
27  29  8
28  30  8
29  31  8
30  31  8
8  21  8
8  25  8
9  23  8
9  25  8

$$$$