164946935
  -OEChem-04282407582D

 53 56  0     1  0  0  0  0  0999 V2000
    5.1350   -0.9901    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    0.5099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9456   -0.5247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6350   -0.1241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6350   -1.8561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.4901    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
   12.9572    2.5446    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8632    0.9891    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.5099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.4901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0010    0.5099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.9901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    1.0099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    1.0099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    0.5099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3312    2.0099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    2.5099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9572    0.4753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.4901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8058   -1.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8632    2.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.9901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6775   -0.5447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7942   -2.0346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5377   -1.0547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6544   -2.5446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5262   -2.0546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.4901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4095   -0.5647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2812   -0.0748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9976    1.4849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2006    1.4849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.6299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700   -0.8001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.8199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7942    2.3199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    3.1299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6490   -2.4901    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   14.6847    0.0752    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2537   -2.3384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6472   -3.1645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0595   -2.3708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.1801    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8217    0.2290    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1  6  1  0  0  0  0
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  2 11  1  0  0  0  0
  2 17  1  0  0  0  0
  3 22  1  0  0  0  0
  3 24  1  0  0  0  0
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  7 19  1  0  0  0  0
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  8 25  1  0  0  0  0
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  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
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 13 38  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
164946935

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
877

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAAAAAAAAAAA8YMEAAAAAAACx9AAAHgQAQAAADAyh3gY31/YIFALgGyRjZHjCiDkxIqAJ2Dg+bJiMLqLE+duOPCjuwBtI6CfwwDAOEEABAAACAAAggAIAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-ethynyl-4-[[4-(3-ethynylphenoxy)quinazolin-6-yl]oxymethyl]-N-methyl-benzenesulfonamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-ethynyl-4-[[4-(3-ethynylphenoxy)-6-quinazolinyl]oxymethyl]-N-methylbenzenesulfonamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-ethynyl-4-[[4-(3-ethynylphenoxy)quinazolin-6-yl]oxymethyl]-<I>N</I>-methylbenzenesulfonamide

> <PUBCHEM_IUPAC_NAME>
N-ethynyl-4-[[4-(3-ethynylphenoxy)quinazolin-6-yl]oxymethyl]-N-methylbenzenesulfonamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-ethynyl-4-[[4-(3-ethynylphenoxy)quinazolin-6-yl]oxymethyl]-N-methyl-benzenesulfonamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-ethynyl-4-[[4-(3-ethynylphenoxy)quinazolin-6-yl]oxymethyl]-N-methyl-benzenesulfonamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H19N3O4S/c1-4-19-7-6-8-22(15-19)33-26-24-16-21(11-14-25(24)27-18-28-26)32-17-20-9-12-23(13-10-20)34(30,31)29(3)5-2/h1-2,6-16,18H,17H2,3H3

> <PUBCHEM_IUPAC_INCHIKEY>
DVPGLMQVEAWGCU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.6

> <PUBCHEM_EXACT_MASS>
469.10962727

> <PUBCHEM_MOLECULAR_FORMULA>
C26H19N3O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
469.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN(C#C)S(=O)(=O)C1=CC=C(C=C1)COC2=CC3=C(C=C2)N=CN=C3OC4=CC=CC(=C4)C#C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN(C#C)S(=O)(=O)C1=CC=C(C=C1)COC2=CC3=C(C=C2)N=CN=C3OC4=CC=CC(=C4)C#C

> <PUBCHEM_CACTVS_TPSA>
90

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
469.10962727

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <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  14  8
10  15  8
12  14  8
13  15  8
16  18  8
16  19  8
16  22  8
17  18  8
17  20  8
19  21  8
20  21  8
24  27  8
24  28  8
27  29  8
28  30  8
29  31  8
30  31  8
7  19  8
7  25  8
8  22  8
8  25  8
9  12  8
9  13  8

$$$$
