6889118
  -OEChem-04162405212D

 47 50  0     0  0  0  0  0  0999 V2000
    7.0492    1.9011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0492   -0.0989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9511   -4.1288    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3171   -1.0989    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3171   -0.0989    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8091    2.8664    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9570   -4.1331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6464   -3.1825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4511   -2.5989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2558   -3.1825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2892   -4.8774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6678   -2.9763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5417   -4.9357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3107   -4.6711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.7206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4511   -1.5989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9152    3.4011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9152    4.4011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0492    2.9011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5358   -4.8278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0492    4.9011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1831    3.4011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8091    4.9357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1831    4.4011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1831    1.4011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1831    0.4011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7152    4.4219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7152    3.3803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5300   -4.7198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8451   -2.9899    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4818   -5.4667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4752   -2.3870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9854   -5.2094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7146   -5.5311    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8966   -5.1326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3933   -3.5928    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9142   -1.2889    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0492    5.5211    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6462    3.0911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8020    5.5557    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6462    4.7111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9711    1.9837    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5726    1.2934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7802    0.2111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2509    4.7340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2509    3.0682    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1464   -4.6528    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 25  1  0  0  0  0
  2 26  2  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  4 16  2  0  0  0  0
  5 26  1  0  0  0  0
  5 44  1  0  0  0  0
  6 17  1  0  0  0  0
  6 28  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  2  0  0  0  0
  8  9  1  0  0  0  0
  8 12  2  0  0  0  0
  9 10  2  0  0  0  0
  9 16  1  0  0  0  0
 10 30  1  0  0  0  0
 11 14  1  0  0  0  0
 11 31  1  0  0  0  0
 12 15  1  0  0  0  0
 12 32  1  0  0  0  0
 13 20  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 15  2  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 21  1  0  0  0  0
 18 23  1  0  0  0  0
 19 22  2  0  0  0  0
 20 29  3  0  0  0  0
 21 24  2  0  0  0  0
 21 38  1  0  0  0  0
 22 24  1  0  0  0  0
 22 39  1  0  0  0  0
 23 27  2  0  0  0  0
 23 40  1  0  0  0  0
 24 41  1  0  0  0  0
 25 26  1  0  0  0  0
 25 42  1  0  0  0  0
 25 43  1  0  0  0  0
 27 28  1  0  0  0  0
 27 45  1  0  0  0  0
 28 46  1  0  0  0  0
 29 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6889118

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
642

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAFix/gAAHgAYAAAADAzhngY8xvNuFADoGzV3VAaSiCAxYiAa2CB/bJgOJuLEsZ+HOCjk2BHY6AeQwPAOgAABAAACEAAAAAIAAAQgAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[(E)-(1-prop-2-ynylindol-3-yl)methyleneamino]-2-(8-quinolyloxy)acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[(E)-(1-prop-2-ynyl-3-indolyl)methylideneamino]-2-(8-quinolinyloxy)acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[(<I>E</I>)-(1-prop-2-ynylindol-3-yl)methylideneamino]-2-quinolin-8-yloxyacetamide

> <PUBCHEM_IUPAC_NAME>
N-[(E)-(1-prop-2-ynylindol-3-yl)methylideneamino]-2-quinolin-8-yloxyacetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[(E)-(1-prop-2-ynylindol-3-yl)methylideneamino]-2-quinolin-8-yloxy-ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[(E)-(1-propargylindol-3-yl)methyleneamino]-2-(8-quinolyloxy)acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H18N4O2/c1-2-13-27-15-18(19-9-3-4-10-20(19)27)14-25-26-22(28)16-29-21-11-5-7-17-8-6-12-24-23(17)21/h1,3-12,14-15H,13,16H2,(H,26,28)/b25-14+

> <PUBCHEM_IUPAC_INCHIKEY>
LONDBUMELLWCNR-AFUMVMLFSA-N

> <PUBCHEM_XLOGP3_AA>
3.4

> <PUBCHEM_EXACT_MASS>
382.14297583

> <PUBCHEM_MOLECULAR_FORMULA>
C23H18N4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
382.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C#CCN1C=C(C2=CC=CC=C21)C=NNC(=O)COC3=CC=CC4=C3N=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
C#CCN1C=C(C2=CC=CC=C21)/C=N/NC(=O)COC3=CC=CC4=C3N=CC=C4

> <PUBCHEM_CACTVS_TPSA>
68.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
382.14297583

> <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>
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>
11  14  8
12  15  8
14  15  8
17  18  8
17  19  8
18  21  8
18  23  8
19  22  8
21  24  8
22  24  8
23  27  8
27  28  8
3  10  8
3  7  8
6  17  8
6  28  8
7  11  8
7  8  8
8  12  8
8  9  8
9  10  8

$$$$