70138041
  -OEChem-04182404542D

 74 75  0     1  0  0  0  0  0999 V2000
   10.4688    0.6400    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2385    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.6798   12.4769    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.2794    6.6744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0114    5.6744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1454    5.1744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0114    3.6744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9558    2.5998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2794    8.6744    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5035    5.7091    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4919    2.6398    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4095    4.1536    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1749    9.6690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3658    8.2677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1967    9.8769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6967    9.0109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1454    8.1744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1454    7.1744    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.0114    6.6744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2794    5.6744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4134    5.1744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8775    5.1744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5473    5.6744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4134    4.1744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8775    4.1744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7435    5.6744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6095    5.1744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6095    4.1744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7435    3.6744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5035    3.6398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4095    5.1953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0114    2.6745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3521    2.1299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2238    2.6198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3405    1.1299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0840    2.1098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2007    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0725    1.1099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8160    2.0898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7949    9.6690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2397   10.2856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8643    7.9033    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6758    7.7308    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3883   10.4665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6303   10.1291    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    9.3753    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2819    8.5501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7560    8.0668    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3575    8.7571    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1454    6.5544    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6220    6.5668    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2235    7.2571    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4134    5.7944    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8573    6.2114    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0104    5.9844    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2373    5.1375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    4.1744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4134    3.5544    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0334    4.1744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7435    6.2944    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7435    3.0544    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9514    2.3361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9453    5.5073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3914    2.6745    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0114    2.0544    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6314    2.6745    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2310    3.2398    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1935    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6058    0.7937    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4998    1.5565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3493    1.7736    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1321    2.6231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0000    6.2385    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6798   12.4769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 35  1  0  0  0  0
  2 73  1  0  0  0  0
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 21 24  1  0  0  0  0
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 32 65  1  0  0  0  0
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 37 38  2  0  0  0  0
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 39 72  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70138041

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
712

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
12

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7uAAGAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAACx9AAAHgIQAAAADR7hniY3/vfIFACoAybzbACCiCkxJ6AJ2CE+7piPLuLF+9vHPCru0Bva6Cew0BMOIGABAgACQBBAwAIEAASAIAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[1-[[4-(2-chloro-5-methoxy-anilino)-6-methoxy-quinazolin-7-yl]oxymethyl]-2-pyrrolidin-1-yl-ethyl] 2-methylpropanoate;dihydrochloride

> <PUBCHEM_IUPAC_CAS_NAME>
2-methylpropanoic acid [1-[[4-(2-chloro-5-methoxyanilino)-6-methoxy-7-quinazolinyl]oxy]-3-(1-pyrrolidinyl)propan-2-yl] ester;dihydrochloride

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-methylpropionic acid [1-[[4-(2-chloro-5-methoxy-anilino)-6-methoxy-quinazolin-7-yl]oxymethyl]-2-pyrrolidino-ethyl] ester;dihydrochloride

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H33ClN4O5.2ClH/c1-17(2)27(33)37-19(14-32-9-5-6-10-32)15-36-25-13-22-20(12-24(25)35-4)26(30-16-29-22)31-23-11-18(34-3)7-8-21(23)28;;/h7-8,11-13,16-17,19H,5-6,9-10,14-15H2,1-4H3,(H,29,30,31);2*1H

> <PUBCHEM_IUPAC_INCHIKEY>
YAVXUKNLJGBNAR-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
600.167303

> <PUBCHEM_MOLECULAR_FORMULA>
C27H35Cl3N4O5

> <PUBCHEM_MOLECULAR_WEIGHT>
601.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)C(=O)OC(CN1CCCC1)COC2=C(C=C3C(=C2)N=CN=C3NC4=C(C=CC(=C4)OC)Cl)OC.Cl.Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)C(=O)OC(CN1CCCC1)COC2=C(C=C3C(=C2)N=CN=C3NC4=C(C=CC(=C4)OC)Cl)OC.Cl.Cl

> <PUBCHEM_CACTVS_TPSA>
95

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
600.167303

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
39

> <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>
3

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  27  8
10  31  8
12  30  8
12  31  8
18  17  3
22  25  8
22  26  8
25  29  8
26  27  8
27  28  8
28  29  8
28  30  8
33  34  8
33  35  8
34  36  8
35  37  8
36  38  8
37  38  8

$$$$