9485946
  -OEChem-05102402332D

 46 48  0     0  0  0  0  0  0999 V2000
    6.4347    1.4735    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.4684    5.8310    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.4516   -0.9059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.0210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.0210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9128    0.8154    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8195    2.5950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.5210    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9073    0.7109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.4790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2437    0.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4128    1.6814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.0210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.0210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4951    1.5199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.5210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.5210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.5210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2318    3.4040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.5210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.0210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2372    3.2994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6385    4.3175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6494    4.1085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0507    5.1265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.0210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0562    5.0220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.5210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7364    0.1149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4646    0.4391    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    0.2890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9967    1.1554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8595    2.0215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9935    1.8843    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -1.2110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.2110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.8310    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.6410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9851    2.7330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2551    4.3823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0328    4.0437    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3029    5.6929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -4.6036    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -3.9134    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -5.8310    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -5.8310    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 12  1  0  0  0  0
  2 27  1  0  0  0  0
  3 11  2  0  0  0  0
  4 18  1  0  0  0  0
  4 26  1  0  0  0  0
  5 28  2  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 12  2  0  0  0  0
  7 19  1  0  0  0  0
  8 28  1  0  0  0  0
  8 45  1  0  0  0  0
  8 46  1  0  0  0  0
  9 15  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 31  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 18  1  0  0  0  0
 16 35  1  0  0  0  0
 17 20  2  0  0  0  0
 17 36  1  0  0  0  0
 18 21  2  0  0  0  0
 19 22  2  0  0  0  0
 19 23  1  0  0  0  0
 20 21  1  0  0  0  0
 20 37  1  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 25  2  0  0  0  0
 23 40  1  0  0  0  0
 24 27  2  0  0  0  0
 24 41  1  0  0  0  0
 25 27  1  0  0  0  0
 25 42  1  0  0  0  0
 26 28  1  0  0  0  0
 26 43  1  0  0  0  0
 26 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9485946

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
647

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MQBAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAABQAAAHwQQAAAADAzh2A4zxoNABAioAiVSdAKCGAFgIhAJiABObMgOJiKEuZ+DOCDk1hGI6YeQwBAOAAABAAAAAAAAAAIAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[3-[(E)-[3-ethyl-2-(4-fluorophenyl)imino-4-oxo-thiazolidin-5-ylidene]methyl]phenoxy]acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-[3-[(E)-[3-ethyl-2-(4-fluorophenyl)imino-4-oxo-5-thiazolidinylidene]methyl]phenoxy]acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[3-[(<I>E</I>)-[3-ethyl-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide

> <PUBCHEM_IUPAC_NAME>
2-[3-[(E)-[3-ethyl-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[3-[(E)-[3-ethyl-2-(4-fluorophenyl)imino-4-oxidanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[3-[(E)-[3-ethyl-2-(4-fluorophenyl)imino-4-keto-thiazolidin-5-ylidene]methyl]phenoxy]acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H18FN3O3S/c1-2-24-19(26)17(28-20(24)23-15-8-6-14(21)7-9-15)11-13-4-3-5-16(10-13)27-12-18(22)25/h3-11H,2,12H2,1H3,(H2,22,25)/b17-11+,23-20?

> <PUBCHEM_IUPAC_INCHIKEY>
ALAMKQLKTKUNNL-DJCXZETLSA-N

> <PUBCHEM_XLOGP3_AA>
3.6

> <PUBCHEM_EXACT_MASS>
399.10529078

> <PUBCHEM_MOLECULAR_FORMULA>
C20H18FN3O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
399.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCN1C(=O)C(=CC2=CC(=CC=C2)OCC(=O)N)SC1=NC3=CC=C(C=C3)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCN1C(=O)/C(=C\C2=CC(=CC=C2)OCC(=O)N)/SC1=NC3=CC=C(C=C3)F

> <PUBCHEM_CACTVS_TPSA>
110

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
399.10529078

> <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>
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>
14  16  8
14  17  8
16  18  8
17  20  8
18  21  8
19  22  8
19  23  8
20  21  8
22  24  8
23  25  8
24  27  8
25  27  8

$$$$