146152898
  -OEChem-06142410222D

 47 49  0     0  0  0  0  0  0999 V2000
    9.8602   -0.5280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9583    1.8380    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9583    1.8380    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9942    0.9720    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301   -1.0280    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4583    0.9720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5923    0.4720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3244    0.4720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7263    0.9720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3244   -0.5280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8602    0.4720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282    0.4720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622    0.9720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961    0.4720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1904   -1.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301    0.9720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641    0.4720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641   -0.5280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961   -0.5280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7702    1.0066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641    0.4928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7702   -1.0627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -0.5488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0564   -1.5280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.9961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1938   -0.0030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9908   -0.0030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9349    0.3643    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5364    1.0546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1248    1.4469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3278    1.4469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7138   -0.4204    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1123   -1.1106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7297   -0.0030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5267   -0.0030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9942    1.5920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6607    1.4469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8636    1.4469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301    1.5920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9331   -0.8380    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7773    1.6266    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7773   -1.6826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3284   -0.8609    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5933   -1.8380    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3121    1.5319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    1.3082    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6879    0.4604    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  3  2  0  0  0  0
  2  6  1  0  0  0  0
  3  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 36  1  0  0  0  0
  5 18  2  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 10  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  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 15  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 12 13  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 14  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 16  1  0  0  0  0
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 15 24  3  0  0  0  0
 16 17  2  0  0  0  0
 16 39  1  0  0  0  0
 17 18  1  0  0  0  0
 17 20  1  0  0  0  0
 18 22  1  0  0  0  0
 19 40  1  0  0  0  0
 20 21  2  0  0  0  0
 20 41  1  0  0  0  0
 21 23  1  0  0  0  0
 21 25  1  0  0  0  0
 22 23  2  0  0  0  0
 22 42  1  0  0  0  0
 23 43  1  0  0  0  0
 24 44  1  0  0  0  0
 25 45  1  0  0  0  0
 25 46  1  0  0  0  0
 25 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146152898

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
543

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oAAAAAAAAAAAAAAAEAAAAAAAAAA8QAAAAAAAAACx8AAAHgAYAAAADAjBngQ/wPLIEADqGzV3VAiCgCAxAiAI2KE4ZJgIIPLAkZGEIAhglgDIyAcciMCOCAACAAACAAAQAAQAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-[2-(6-methyl-3-quinolyl)ethyl]propanamide

> <PUBCHEM_IUPAC_CAS_NAME>
3-(3-but-3-ynyl-3-diazirinyl)-N-[2-(6-methyl-3-quinolinyl)ethyl]propanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(3-but-3-ynyldiazirin-3-yl)-<I>N</I>-[2-(6-methylquinolin-3-yl)ethyl]propanamide

> <PUBCHEM_IUPAC_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-[2-(6-methylquinolin-3-yl)ethyl]propanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(3-but-3-ynyl-1,2-diazirin-3-yl)-N-[2-(6-methylquinolin-3-yl)ethyl]propanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-[2-(6-methyl-3-quinolyl)ethyl]propionamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H22N4O/c1-3-4-9-20(23-24-20)10-7-19(25)21-11-8-16-13-17-12-15(2)5-6-18(17)22-14-16/h1,5-6,12-14H,4,7-11H2,2H3,(H,21,25)

> <PUBCHEM_IUPAC_INCHIKEY>
RVMWRVRAHOIAOZ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.3

> <PUBCHEM_EXACT_MASS>
334.17936134

> <PUBCHEM_MOLECULAR_FORMULA>
C20H22N4O

> <PUBCHEM_MOLECULAR_WEIGHT>
334.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC2=CC(=CN=C2C=C1)CCNC(=O)CCC3(N=N3)CCC#C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC2=CC(=CN=C2C=C1)CCNC(=O)CCC3(N=N3)CCC#C

> <PUBCHEM_CACTVS_TPSA>
66.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
334.17936134

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
14  16  8
14  19  8
16  17  8
17  18  8
17  20  8
18  22  8
20  21  8
21  23  8
22  23  8
5  18  8
5  19  8

$$$$
