19289050
  -OEChem-04232411302D

 49 51  0     0  0  0  0  0  0999 V2000
    9.8602    4.5137    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622   -2.9863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8602   -1.4863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.0104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9942    0.0137    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9942   -2.9863    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5961   -2.5071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -2.5138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7359   -4.0104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961   -1.4863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961   -2.4863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5022   -3.0209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5961   -1.4654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5022   -0.9516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622   -0.9863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282   -1.4863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.0171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8718   -4.5137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282   -2.4863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9942   -0.9863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8602    0.5137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8602    1.5137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9942    2.0137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7263    2.0137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9942    3.0137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7263    3.0137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8602    3.5137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2608   -2.0373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4637   -2.0404    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9502   -4.5922    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3460   -3.9004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5094   -3.6409    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0604   -1.1534    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5094   -0.3316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622   -0.3663    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6879   -2.4814    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -3.3292    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3121   -3.5528    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5597   -3.9780    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3361   -4.8258    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1839   -5.0495    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0723   -0.0689    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4708    0.6214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4573    0.3237    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4573    1.7037    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2632    1.7037    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9942   -3.6063    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4573    3.3237    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2632    3.3237    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  2 11  1  0  0  0  0
  2 19  1  0  0  0  0
  3 20  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  5 44  1  0  0  0  0
  6 19  2  0  0  0  0
  6 47  1  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 17  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 18  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 11  2  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 12 32  1  0  0  0  0
 13 14  2  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 16  2  0  0  0  0
 15 35  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 21 22  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 45  1  0  0  0  0
 24 26  2  0  0  0  0
 24 46  1  0  0  0  0
 25 27  2  0  0  0  0
 25 48  1  0  0  0  0
 26 27  1  0  0  0  0
 26 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
19289050

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
568

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MQAAAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAACBQAAAHwAQAAAADAzBmAwyxoPABACoAiVyUACCCAAhIgAIiIEubNgMJibEsZuGOCjm5hnI6YeQ0CMOCAAAAgAIAAAQAAAEABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
7-(diethylamino)-N-[(4-fluorophenyl)methyl]-2-imino-chromene-3-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
7-(diethylamino)-N-[(4-fluorophenyl)methyl]-2-imino-1-benzopyran-3-carboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
7-(diethylamino)-<I>N</I>-[(4-fluorophenyl)methyl]-2-iminochromene-3-carboxamide

> <PUBCHEM_IUPAC_NAME>
7-(diethylamino)-N-[(4-fluorophenyl)methyl]-2-iminochromene-3-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-azanylidene-7-(diethylamino)-N-[(4-fluorophenyl)methyl]chromene-3-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
7-(diethylamino)-N-(4-fluorobenzyl)-2-imino-chromene-3-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H22FN3O2/c1-3-25(4-2)17-10-7-15-11-18(20(23)27-19(15)12-17)21(26)24-13-14-5-8-16(22)9-6-14/h5-12,23H,3-4,13H2,1-2H3,(H,24,26)

> <PUBCHEM_IUPAC_INCHIKEY>
UYDLEWMYCZRFFW-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.9

> <PUBCHEM_EXACT_MASS>
367.16960512

> <PUBCHEM_MOLECULAR_FORMULA>
C21H22FN3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
367.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCN(CC)C1=CC2=C(C=C1)C=C(C(=N)O2)C(=O)NCC3=CC=C(C=C3)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCN(CC)C1=CC2=C(C=C1)C=C(C(=N)O2)C(=O)NCC3=CC=C(C=C3)F

> <PUBCHEM_CACTVS_TPSA>
65.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
367.16960512

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
10  11  8
10  14  8
10  15  8
11  12  8
13  14  8
15  16  8
16  19  8
2  11  8
2  19  8
22  23  8
22  24  8
23  25  8
24  26  8
25  27  8
26  27  8
7  12  8
7  13  8

$$$$