71608441
  -OEChem-04242409492D

 83 88  0     0  0  0  0  0  0999 V2000
    2.3660   -0.9381    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.4279    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660    0.7940    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.5721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3942   -0.5346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8621   -1.5212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2320   -1.4381    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320   -1.4381    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.0721    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1523    1.4626    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0583   -0.0929    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.9224    1.4521    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.9903   -0.0245    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6603   -0.5721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.5721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.5721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -0.0721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -1.5721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.0721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.9200    2.0721    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7296   -1.0044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5266   -1.0013    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6550    0.4453    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2 16  1  0  0  0  0
  3 16  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
71608441

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1260

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
11

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
13

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB/sYAAAAAAAAAAAAAAEAAAAAAAAAA8YMGCAAAAAACx9AAAHwAYAAAADAzhnhY/1vbIFADqGzV3dAiCiCk1IqAJ2KE+bNiOLrLE/duHPSjs1hPY6ae4ycCeiEACQAASAAAQgASAACQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[3-[2-[4-[2-(hex-5-ynoylamino)ethoxy]anilino]quinazolin-6-yl]-4-methyl-phenyl]-3-[3-(trifluoromethyl)diazirin-3-yl]benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[4-methyl-3-[2-[4-[2-(1-oxohex-5-ynylamino)ethoxy]anilino]-6-quinazolinyl]phenyl]-3-[3-(trifluoromethyl)-3-diazirinyl]benzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[3-[2-[4-[2-(hex-5-ynoylamino)ethoxy]anilino]quinazolin-6-yl]-4-methylphenyl]-3-[3-(trifluoromethyl)diazirin-3-yl]benzamide

> <PUBCHEM_IUPAC_NAME>
N-[3-[2-[4-[2-(hex-5-ynoylamino)ethoxy]anilino]quinazolin-6-yl]-4-methylphenyl]-3-[3-(trifluoromethyl)diazirin-3-yl]benzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[3-[2-[[4-[2-(hex-5-ynoylamino)ethoxy]phenyl]amino]quinazolin-6-yl]-4-methyl-phenyl]-3-[3-(trifluoromethyl)-1,2-diazirin-3-yl]benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[3-[2-[4-[2-(hex-5-ynoylamino)ethoxy]anilino]quinazolin-6-yl]-4-methyl-phenyl]-3-[3-(trifluoromethyl)diazirin-3-yl]benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C38H32F3N7O3/c1-3-4-5-9-34(49)42-18-19-51-31-15-13-29(14-16-31)45-36-43-23-27-20-25(11-17-33(27)46-36)32-22-30(12-10-24(32)2)44-35(50)26-7-6-8-28(21-26)37(47-48-37)38(39,40)41/h1,6-8,10-17,20-23H,4-5,9,18-19H2,2H3,(H,42,49)(H,44,50)(H,43,45,46)

> <PUBCHEM_IUPAC_INCHIKEY>
RCKDHBTWOLIJEK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
7.4

> <PUBCHEM_EXACT_MASS>
691.25187239

> <PUBCHEM_MOLECULAR_FORMULA>
C38H32F3N7O3

> <PUBCHEM_MOLECULAR_WEIGHT>
691.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C=C(C=C1)NC(=O)C2=CC(=CC=C2)C3(N=N3)C(F)(F)F)C4=CC5=CN=C(N=C5C=C4)NC6=CC=C(C=C6)OCCNC(=O)CCCC#C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C=C(C=C1)NC(=O)C2=CC(=CC=C2)C3(N=N3)C(F)(F)F)C4=CC5=CN=C(N=C5C=C4)NC6=CC=C(C=C6)OCCNC(=O)CCCC#C

> <PUBCHEM_CACTVS_TPSA>
130

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
691.25187239

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
51

> <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  33  8
10  37  8
11  36  8
11  37  8
15  17  8
15  18  8
17  19  8
18  20  8
19  21  8
20  21  8
22  26  8
22  27  8
24  27  8
24  28  8
25  30  8
25  32  8
26  29  8
28  29  8
30  31  8
31  33  8
31  36  8
32  35  8
33  35  8
40  45  8
40  46  8
44  48  8
44  49  8
45  48  8
46  49  8

$$$$
