5419411
  -OEChem-05052412552D

 40 42  0     0  0  0  0  0  0999 V2000
    7.7654    3.2725    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5405    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.6279   -2.4065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6279   -0.6745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1441    1.3715    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8335    0.4210    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8550    0.2148    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443   -2.3452    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4763    2.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1226    1.5777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7870    3.0663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4333    2.5282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443   -0.7358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.0405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.0405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1279   -1.5405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.5405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.0405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1279   -1.5405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6279   -2.4065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1279   -3.2725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9294    2.4078    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0937    1.6279    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1432    0.9581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7364    1.4904    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7664    3.6860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1731    3.1537    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9802    2.2362    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8158    3.0162    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2475   -0.0405    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.0795    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.1605    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -2.3505    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2105   -2.1945    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5202   -1.7959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5910   -3.5825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4379   -3.8095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6648   -2.9625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2 19  1  0  0  0  0
  3 21  1  0  0  0  0
  3 22  1  0  0  0  0
  4 21  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 32  1  0  0  0  0
  7 13  2  0  0  0  0
  8 15  1  0  0  0  0
  8 16  2  0  0  0  0
  9 11  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 12  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 14 15  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 21  1  0  0  0  0
 17 19  2  0  0  0  0
 17 33  1  0  0  0  0
 18 20  2  0  0  0  0
 18 34  1  0  0  0  0
 19 20  1  0  0  0  0
 20 35  1  0  0  0  0
 22 23  1  0  0  0  0
 22 36  1  0  0  0  0
 22 37  1  0  0  0  0
 23 38  1  0  0  0  0
 23 39  1  0  0  0  0
 23 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5419411

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
508

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzsQBAAAAAAAAAAAAAAAAAAQAAAAA8QAAAAAAAAEABAAAAHwQYAAAADAjl2A6yyIICBAioAyTyTASCAAAgAhAYqAEoZJgIILKAkZGCIABkgACoyAeY2aGeAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
ethyl (3Z)-5-fluoro-3-(thiomorpholinohydrazono)indole-2-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
(3Z)-5-fluoro-3-(thiomorpholin-4-ylhydrazinylidene)-2-indolecarboxylic acid ethyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
ethyl (3<I>Z</I>)-5-fluoro-3-(thiomorpholin-4-ylhydrazinylidene)indole-2-carboxylate

> <PUBCHEM_IUPAC_NAME>
ethyl (3Z)-5-fluoro-3-(thiomorpholin-4-ylhydrazinylidene)indole-2-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethyl (3Z)-5-fluoranyl-3-(thiomorpholin-4-ylhydrazinylidene)indole-2-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3Z)-5-fluoro-3-(thiomorpholinohydrazono)indole-2-carboxylic acid ethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H17FN4O2S/c1-2-22-15(21)14-13(18-19-20-5-7-23-8-6-20)11-9-10(16)3-4-12(11)17-14/h3-4,9,19H,2,5-8H2,1H3/b18-13-

> <PUBCHEM_IUPAC_INCHIKEY>
WIAUIJXMHHNLMB-AQTBWJFISA-N

> <PUBCHEM_XLOGP3_AA>
3

> <PUBCHEM_EXACT_MASS>
336.10562513

> <PUBCHEM_MOLECULAR_FORMULA>
C15H17FN4O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
336.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(=O)C1=NC2=C(C1=NNN3CCSCC3)C=C(C=C2)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(=O)C\1=NC2=C(/C1=N/NN3CCSCC3)C=C(C=C2)F

> <PUBCHEM_CACTVS_TPSA>
91.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
336.10562513

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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  15  8
14  17  8
15  18  8
17  19  8
18  20  8
19  20  8

$$$$