24980778
  -OEChem-05102409122D

 47 49  0     1  0  0  0  0  0999 V2000
    8.9962    0.2327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    1.2327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -1.2673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942   -0.2673    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.2673    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -0.2673    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   12.4603    0.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3263   -0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    0.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    1.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    0.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -1.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1923    0.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3263   -1.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    1.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    1.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    1.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0583   -0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1923   -1.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.2535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0583   -1.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3252   -0.5773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8588    0.7076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0617    0.7076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942   -0.8873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2422   -1.2673    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -1.8873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4822   -1.2673    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1923    0.8527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7894   -1.5773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    2.3527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690    1.5427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    2.3873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -0.9220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5953    0.0427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1923   -2.3873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -0.8873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    1.5656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -0.1002    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5953   -1.5773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.8527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 26  1  0  0  0  0
  2  9  2  0  0  0  0
  3 26  2  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 31  1  0  0  0  0
  5 11  1  0  0  0  0
  5 15  2  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  6 28  1  0  0  0  0
  7  8  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
 10 11  1  0  0  0  0
 10 16  1  0  0  0  0
 10 18  2  0  0  0  0
 11 19  2  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 20  1  0  0  0  0
 13 35  1  0  0  0  0
 14 21  2  0  0  0  0
 14 36  1  0  0  0  0
 15 17  1  0  0  0  0
 15 22  1  0  0  0  0
 16 17  2  0  0  0  0
 16 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 23  1  0  0  0  0
 18 39  1  0  0  0  0
 19 24  1  0  0  0  0
 19 40  1  0  0  0  0
 20 25  2  0  0  0  0
 20 41  1  0  0  0  0
 21 25  1  0  0  0  0
 21 42  1  0  0  0  0
 22 27  2  0  0  0  0
 22 43  1  0  0  0  0
 23 24  2  0  0  0  0
 23 44  1  0  0  0  0
 24 45  1  0  0  0  0
 25 46  1  0  0  0  0
 26 27  1  0  0  0  0
 27 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24980778

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
528

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAACx9AAAHgAQAAAADBzhngYyyPLIFACoAyXyXAKCgCAhAiAImKF4ZNgKJOLAsZWHMAhglgDY6YcQgIAOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[2-(benzylamino)-1-methyl-2-oxo-ethyl] (E)-3-(2-quinolyl)prop-2-enoate

> <PUBCHEM_IUPAC_CAS_NAME>
(E)-3-(2-quinolinyl)-2-propenoic acid [1-oxo-1-[(phenylmethyl)amino]propan-2-yl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[1-(benzylamino)-1-oxopropan-2-yl] (<I>E</I>)-3-quinolin-2-ylprop-2-enoate

> <PUBCHEM_IUPAC_NAME>
[1-(benzylamino)-1-oxopropan-2-yl] (E)-3-quinolin-2-ylprop-2-enoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[1-oxidanylidene-1-[(phenylmethyl)amino]propan-2-yl] (E)-3-quinolin-2-ylprop-2-enoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-3-(2-quinolyl)acrylic acid [2-(benzylamino)-2-keto-1-methyl-ethyl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H20N2O3/c1-16(22(26)23-15-17-7-3-2-4-8-17)27-21(25)14-13-19-12-11-18-9-5-6-10-20(18)24-19/h2-14,16H,15H2,1H3,(H,23,26)/b14-13+

> <PUBCHEM_IUPAC_INCHIKEY>
PLLMOUHUZKKCPN-BUHFOSPRSA-N

> <PUBCHEM_XLOGP3_AA>
3.7

> <PUBCHEM_EXACT_MASS>
360.14739250

> <PUBCHEM_MOLECULAR_FORMULA>
C22H20N2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
360.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C(=O)NCC1=CC=CC=C1)OC(=O)C=CC2=NC3=CC=CC=C3C=C2

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C(=O)NCC1=CC=CC=C1)OC(=O)/C=C/C2=NC3=CC=CC=C3C=C2

> <PUBCHEM_CACTVS_TPSA>
68.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
360.14739250

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <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  11  8
10  16  8
10  18  8
11  19  8
13  20  8
14  21  8
15  17  8
16  17  8
18  23  8
19  24  8
20  25  8
21  25  8
23  24  8
5  11  8
5  15  8
6  12  3
8  13  8
8  14  8

$$$$