167803148
  -OEChem-06142410242D

 48 51  0     0  0  0  0  0  0999 V2000
    8.9962   -2.2673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.7673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9603   -2.1334    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9603   -2.1334    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -0.7673    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.7327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    2.2327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4603   -1.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942   -0.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3263   -0.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282   -1.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3263    0.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -1.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1923    0.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -0.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -1.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    0.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -0.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    0.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    1.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    1.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0583    1.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    0.1980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    2.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.7119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.7535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9928   -0.2924    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1957   -0.2924    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5383   -1.3499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9369   -0.6597    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3297   -1.7423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1267   -1.7423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1142    0.8153    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7157    0.1250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -0.1473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -1.8873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671    0.5427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8612   -1.0773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.3527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690    2.0427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -0.4220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5953    1.5427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    2.8873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    0.3998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    2.0656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 22  2  0  0  0  0
  3  4  2  0  0  0  0
  3  8  1  0  0  0  0
  4  8  1  0  0  0  0
  5 11  1  0  0  0  0
  5 13  1  0  0  0  0
  5 38  1  0  0  0  0
  6 16  1  0  0  0  0
  6 22  1  0  0  0  0
  6 24  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 12  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 14  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 15  1  0  0  0  0
 14 25  3  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 19  1  0  0  0  0
 17 39  1  0  0  0  0
 18 20  2  0  0  0  0
 18 40  1  0  0  0  0
 19 41  1  0  0  0  0
 20 42  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 26  2  0  0  0  0
 23 27  2  0  0  0  0
 24 43  1  0  0  0  0
 25 45  1  0  0  0  0
 26 28  1  0  0  0  0
 26 44  1  0  0  0  0
 27 29  1  0  0  0  0
 27 46  1  0  0  0  0
 28 29  2  0  0  0  0
 28 47  1  0  0  0  0
 29 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
167803148

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
738

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAEAAAAAAAAAAwYIAAAAAAAACBQAAAHgAYAAAADAjBmAQxwIPAAADqGiVTdAiCAAElAgAJiIEIZMgIIDrA3ZGEIYhglgDIyccYiQCeCAAAAAACAAAQAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-(4-oxoquinazolin-3-yl)benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-(3-but-3-ynyl-3-diazirinyl)ethyl]-4-(4-oxo-3-quinazolinyl)benzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-(4-oxoquinazolin-3-yl)benzamide

> <PUBCHEM_IUPAC_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-(4-oxoquinazolin-3-yl)benzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[2-(3-but-3-ynyl-1,2-diazirin-3-yl)ethyl]-4-(4-oxidanylidenequinazolin-3-yl)benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-(4-ketoquinazolin-3-yl)benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H19N5O2/c1-2-3-12-22(25-26-22)13-14-23-20(28)16-8-10-17(11-9-16)27-15-24-19-7-5-4-6-18(19)21(27)29/h1,4-11,15H,3,12-14H2,(H,23,28)

> <PUBCHEM_IUPAC_INCHIKEY>
GEPLQQKBZJCYJK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.9

> <PUBCHEM_EXACT_MASS>
385.15387487

> <PUBCHEM_MOLECULAR_FORMULA>
C22H19N5O2

> <PUBCHEM_MOLECULAR_WEIGHT>
385.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C#CCCC1(N=N1)CCNC(=O)C2=CC=C(C=C2)N3C=NC4=CC=CC=C4C3=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C#CCCC1(N=N1)CCNC(=O)C2=CC=C(C=C2)N3C=NC4=CC=CC=C4C3=O

> <PUBCHEM_CACTVS_TPSA>
86.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
385.15387487

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
15  17  8
15  18  8
16  19  8
16  20  8
17  19  8
18  20  8
21  22  8
21  23  8
21  26  8
23  27  8
26  28  8
27  29  8
28  29  8
6  22  8
6  24  8
7  23  8
7  24  8

$$$$
