146153067
  -OEChem-06142410232D

 45 47  0     0  0  0  0  0  0999 V2000
    5.3981    1.4050    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    2.4050    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3981    1.4050    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    1.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680    0.4292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0942    1.2710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0942    1.2710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -0.0950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -1.5950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282   -0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4602   -0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4602   -1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320   -0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3263   -1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320   -1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381    0.4397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381   -1.6297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.0742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1923   -2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3297   -0.5699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1267   -0.5699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0708   -0.2027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6723    0.4876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2607    0.8799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4636    0.8799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8497   -0.9873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2482   -1.6776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -0.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010   -1.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453    1.0596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453   -2.2496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1963   -1.4279    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7292   -2.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6921    0.4706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619   -0.3754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079   -0.6056    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 22  1  0  0  0  0
  3 22  1  0  0  0  0
  4 15  2  0  0  0  0
  5 25  1  0  0  0  0
  5 28  1  0  0  0  0
  6  7  2  0  0  0  0
  6 10  1  0  0  0  0
  7 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 15  1  0  0  0  0
  8 37  1  0  0  0  0
  9 20  2  0  0  0  0
  9 21  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 14  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 19  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 21  2  0  0  0  0
 17 18  2  0  0  0  0
 17 22  1  0  0  0  0
 18 20  1  0  0  0  0
 18 23  1  0  0  0  0
 19 27  3  0  0  0  0
 20 24  1  0  0  0  0
 21 38  1  0  0  0  0
 23 25  2  0  0  0  0
 23 39  1  0  0  0  0
 24 26  2  0  0  0  0
 24 40  1  0  0  0  0
 25 26  1  0  0  0  0
 26 41  1  0  0  0  0
 27 42  1  0  0  0  0
 28 43  1  0  0  0  0
 28 44  1  0  0  0  0
 28 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146153067

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
651

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sYAAAAAAAAAAAAAAEAAAAAAAAAA8QAAAAAAAAACx8AAAHwAYAAAADAzBnhY/xvLIFADqGzV3VAiCiCA1IiAI2KE+bNgMJvrE9ZuEMahk1hHI6ce4yfCegEABAAACAAAAgAIAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-6-methoxy-4-(trifluoromethyl)quinoline-3-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-(3-but-3-ynyl-3-diazirinyl)ethyl]-6-methoxy-4-(trifluoromethyl)-3-quinolinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-6-methoxy-4-(trifluoromethyl)quinoline-3-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-6-methoxy-4-(trifluoromethyl)quinoline-3-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[2-(3-but-3-ynyl-1,2-diazirin-3-yl)ethyl]-6-methoxy-4-(trifluoromethyl)quinoline-3-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-6-methoxy-4-(trifluoromethyl)quinoline-3-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H17F3N4O2/c1-3-4-7-18(25-26-18)8-9-23-17(27)14-11-24-15-6-5-12(28-2)10-13(15)16(14)19(20,21)22/h1,5-6,10-11H,4,7-9H2,2H3,(H,23,27)

> <PUBCHEM_IUPAC_INCHIKEY>
CJTDBVIGBINLBY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.5

> <PUBCHEM_EXACT_MASS>
390.13036028

> <PUBCHEM_MOLECULAR_FORMULA>
C19H17F3N4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
390.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC2=C(C(=CN=C2C=C1)C(=O)NCCC3(N=N3)CCC#C)C(F)(F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC2=C(C(=CN=C2C=C1)C(=O)NCCC3(N=N3)CCC#C)C(F)(F)F

> <PUBCHEM_CACTVS_TPSA>
75.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
390.13036028

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
16  17  8
16  21  8
17  18  8
18  20  8
18  23  8
20  24  8
23  25  8
24  26  8
25  26  8
9  20  8
9  21  8

$$$$
