70171868
  -OEChem-05122418532D

 58 61  0     0  0  0  0  0  0999 V2000
    9.7816   -5.0122    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.8047   -3.0123    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.5322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.5322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.4678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2948   -3.8725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3147   -2.1521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.5322    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9446   -2.5024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9561    0.5669    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -0.9886    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.5322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0622   -0.9678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.9678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.5322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9561   -1.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6649   -3.5223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    0.0531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6534   -4.5222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5367   -3.0324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5136   -5.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3969   -3.5424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3853   -4.5423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    2.9246    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    3.6148    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426    4.4246    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    5.1148    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    2.5573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    2.5573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    2.1399    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    1.4496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    5.5072    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    5.5072    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    3.6399    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    2.9496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    1.4246    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    2.1148    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.1522    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.0878    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4041   -2.8061    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3979    0.3651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5438   -2.4124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8441   -2.4678    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.0878    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0841   -2.4678    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5064   -5.6522    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9373   -3.2386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9186   -4.8585    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2  6  2  0  0  0  0
  2  7  2  0  0  0  0
  2  9  1  0  0  0  0
  2 26  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 19  1  0  0  0  0
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  5 30  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
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  9 50  1  0  0  0  0
 10 23  1  0  0  0  0
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 11 25  2  0  0  0  0
 11 27  1  0  0  0  0
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 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
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 31 33  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
70171868

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
705

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uABEAAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAACx9AAAHgYQQAAADA7h3iY39/dIFAKgAyZjZHDCiDkxJ6AJ2Dg+7piPLqLF+9uHPCruwBva6Cew0BMOIEABAgACQIBAgAIEAASBAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-chloro-N-[6-methoxy-7-(3-morpholinopropoxy)quinazolin-4-yl]benzenesulfonamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-chloro-N-[6-methoxy-7-[3-(4-morpholinyl)propoxy]-4-quinazolinyl]benzenesulfonamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-chloro-<I>N</I>-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]benzenesulfonamide

> <PUBCHEM_IUPAC_NAME>
2-chloro-N-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]benzenesulfonamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-chloranyl-N-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]benzenesulfonamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-chloro-N-[6-methoxy-7-(3-morpholinopropoxy)quinazolin-4-yl]benzenesulfonamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H25ClN4O5S/c1-30-19-13-16-18(14-20(19)32-10-4-7-27-8-11-31-12-9-27)24-15-25-22(16)26-33(28,29)21-6-3-2-5-17(21)23/h2-3,5-6,13-15H,4,7-12H2,1H3,(H,24,25,26)

> <PUBCHEM_IUPAC_INCHIKEY>
GGDHMJJBSQZTHC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3

> <PUBCHEM_EXACT_MASS>
492.1234188

> <PUBCHEM_MOLECULAR_FORMULA>
C22H25ClN4O5S

> <PUBCHEM_MOLECULAR_WEIGHT>
493.0

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=C2C(=C1)C(=NC=N2)NS(=O)(=O)C3=CC=CC=C3Cl)OCCCN4CCOCC4

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=C2C(=C1)C(=NC=N2)NS(=O)(=O)C3=CC=CC=C3Cl)OCCCN4CCOCC4

> <PUBCHEM_CACTVS_TPSA>
111

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
492.1234188

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <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>
10  23  8
10  27  8
11  25  8
11  27  8
19  21  8
19  22  8
20  23  8
20  24  8
20  25  8
21  24  8
22  23  8
26  28  8
26  29  8
28  31  8
29  32  8
31  33  8
32  33  8

$$$$