71608440
  -OEChem-04242409492D

 87 92  0     0  0  0  0  0  0999 V2000
   14.2953   10.8380    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292   10.4720    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.2953    9.1060    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    6.9720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -4.0280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -6.5280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6613    9.4720    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.1613   10.3380    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292    5.4720    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    2.4720    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -6.5280    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292    2.4720    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -2.0280    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -0.5280    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    0.9720    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -0.5280    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6613    9.4720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6613    8.4720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953    9.9720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953    7.9720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5273    7.9720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953    6.9720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5273    6.9720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6613    6.4720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292    6.4720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    4.9720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    3.4720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    3.9720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    3.9720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    5.4720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    4.9720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    3.4720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    1.9720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    0.9720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -8.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -8.5280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -5.5280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -5.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -7.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    0.4720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292    0.4720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -9.5280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -3.5280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -2.5280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953    0.9720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953    1.9720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -2.5280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -4.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -1.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -2.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -3.5280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    0.4720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030  -10.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369  -10.5280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583    8.2820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0643    8.2820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0643    6.6620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6613    5.8520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4662    5.1620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6002    3.6620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    6.0920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    5.2820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    2.1620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1551    4.0089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    3.1620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7751    2.9350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3471   -8.6106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7456   -7.9204    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0569   -7.9454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6584   -8.6357    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7890   -4.9454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3905   -5.6357    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0791   -5.6106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4776   -4.9204    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -6.8380    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292   -0.1480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4810  -10.1106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8796   -9.4203    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3322    0.6620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3322    2.2820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.2180    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -4.6480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -1.4080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021   -3.8380    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8681   -2.3380    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.7820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000  -10.8380    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 19  1  0  0  0  0
  3 19  1  0  0  0  0
  4 25  2  0  0  0  0
  5 38  1  0  0  0  0
  5 43  1  0  0  0  0
  6 39  2  0  0  0  0
  7  8  2  0  0  0  0
  7 17  1  0  0  0  0
  8 17  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 59  1  0  0  0  0
 10 27  1  0  0  0  0
 10 33  1  0  0  0  0
 10 63  1  0  0  0  0
 11 37  1  0  0  0  0
 11 39  1  0  0  0  0
 11 75  1  0  0  0  0
 12 33  1  0  0  0  0
 12 46  2  0  0  0  0
 13 44  1  0  0  0  0
 13 49  1  0  0  0  0
 13 85  1  0  0  0  0
 14 40  2  0  0  0  0
 14 49  1  0  0  0  0
 15 40  1  0  0  0  0
 15 52  2  0  0  0  0
 16 49  2  0  0  0  0
 16 52  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  2  0  0  0  0
 20 22  2  0  0  0  0
 20 55  1  0  0  0  0
 21 23  1  0  0  0  0
 21 56  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 24  2  0  0  0  0
 23 57  1  0  0  0  0
 24 58  1  0  0  0  0
 26 28  2  0  0  0  0
 26 30  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 60  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 30 31  2  0  0  0  0
 30 61  1  0  0  0  0
 31 62  1  0  0  0  0
 32 64  1  0  0  0  0
 32 65  1  0  0  0  0
 32 66  1  0  0  0  0
 33 34  2  0  0  0  0
 34 40  1  0  0  0  0
 34 41  1  0  0  0  0
 35 36  1  0  0  0  0
 35 39  1  0  0  0  0
 35 67  1  0  0  0  0
 35 68  1  0  0  0  0
 36 42  1  0  0  0  0
 36 69  1  0  0  0  0
 36 70  1  0  0  0  0
 37 38  1  0  0  0  0
 37 71  1  0  0  0  0
 37 72  1  0  0  0  0
 38 73  1  0  0  0  0
 38 74  1  0  0  0  0
 41 45  2  0  0  0  0
 41 76  1  0  0  0  0
 42 53  1  0  0  0  0
 42 77  1  0  0  0  0
 42 78  1  0  0  0  0
 43 47  2  0  0  0  0
 43 48  1  0  0  0  0
 44 50  2  0  0  0  0
 44 51  1  0  0  0  0
 45 46  1  0  0  0  0
 45 79  1  0  0  0  0
 46 80  1  0  0  0  0
 47 50  1  0  0  0  0
 47 81  1  0  0  0  0
 48 51  2  0  0  0  0
 48 82  1  0  0  0  0
 50 83  1  0  0  0  0
 51 84  1  0  0  0  0
 52 86  1  0  0  0  0
 53 54  3  0  0  0  0
 54 87  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71608440

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1310

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
14

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
15

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB/8YAAAAAAAAAAAAAAEAAAAAAAAAA8eMECAAAAAAAB9AAAHwAYAAAADAzhmxY/9pbIFADqGjd3dAiCiCk1IqAJ2KE+bNiOLvLE/duHOSjs1hPY6ae4ycCeCEACAAQCAAAQgAQACAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[3-[[3-[4-[4-[2-(hex-5-ynoylamino)ethoxy]anilino]-1,3,5-triazin-2-yl]-2-pyridyl]amino]-4-methyl-phenyl]-3-[3-(trifluoromethyl)diazirin-3-yl]benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[4-methyl-3-[[3-[4-[4-[2-(1-oxohex-5-ynylamino)ethoxy]anilino]-1,3,5-triazin-2-yl]-2-pyridinyl]amino]phenyl]-3-[3-(trifluoromethyl)-3-diazirinyl]benzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[3-[[3-[4-[4-[2-(hex-5-ynoylamino)ethoxy]anilino]-1,3,5-triazin-2-yl]pyridin-2-yl]amino]-4-methylphenyl]-3-[3-(trifluoromethyl)diazirin-3-yl]benzamide

> <PUBCHEM_IUPAC_NAME>
N-[3-[[3-[4-[4-[2-(hex-5-ynoylamino)ethoxy]anilino]-1,3,5-triazin-2-yl]pyridin-2-yl]amino]-4-methylphenyl]-3-[3-(trifluoromethyl)diazirin-3-yl]benzamide

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[3-[[3-[4-[4-[2-(hex-5-ynoylamino)ethoxy]anilino]-s-triazin-2-yl]-2-pyridyl]amino]-4-methyl-phenyl]-3-[3-(trifluoromethyl)diazirin-3-yl]benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C38H33F3N10O3/c1-3-4-5-11-32(52)42-19-20-54-29-16-14-27(15-17-29)47-36-45-23-44-34(49-36)30-10-7-18-43-33(30)48-31-22-28(13-12-24(31)2)46-35(53)25-8-6-9-26(21-25)37(50-51-37)38(39,40)41/h1,6-10,12-18,21-23H,4-5,11,19-20H2,2H3,(H,42,52)(H,43,48)(H,46,53)(H,44,45,47,49)

> <PUBCHEM_IUPAC_INCHIKEY>
UEEDKNLDAWPXRJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
6.7

> <PUBCHEM_EXACT_MASS>
734.26891944

> <PUBCHEM_MOLECULAR_FORMULA>
C38H33F3N10O3

> <PUBCHEM_MOLECULAR_WEIGHT>
734.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C=C(C=C1)NC(=O)C2=CC(=CC=C2)C3(N=N3)C(F)(F)F)NC4=C(C=CC=N4)C5=NC(=NC=N5)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)NC4=C(C=CC=N4)C5=NC(=NC=N5)NC6=CC=C(C=C6)OCCNC(=O)CCCC#C

> <PUBCHEM_CACTVS_TPSA>
168

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
734.26891944

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
54

> <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>
12  33  8
12  46  8
14  40  8
14  49  8
15  40  8
15  52  8
16  49  8
16  52  8
18  20  8
18  21  8
20  22  8
21  23  8
22  24  8
23  24  8
26  28  8
26  30  8
27  28  8
27  29  8
29  31  8
30  31  8
33  34  8
34  41  8
41  45  8
43  47  8
43  48  8
44  50  8
44  51  8
45  46  8
47  50  8
48  51  8

$$$$
