57515357
  -OEChem-05052420432D

 40 43  0     0  0  0  0  0  0999 V2000
    3.6661    0.9442    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.5764    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.7082   -3.1181    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.4402   -2.1181    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.9761    2.8819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7082    0.8819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2103    3.0205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9761    0.8819    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4908    2.5527    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1101    1.3819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9761   -0.1181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1101    2.3819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8422    1.3819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2162    0.8472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8422    2.3819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8422   -0.6181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3101    1.3611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2162    2.9166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3101    2.4027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8422   -1.6181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7082   -0.1181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4460    0.8578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5781    1.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7082   -2.1181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5742   -0.6181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5742   -1.6181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4697    2.3485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9941    1.6847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3656   -0.0104    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7641   -0.7007    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2234    0.2273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4528    2.2742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0542    2.9645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2234    3.5365    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7744    2.7148    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3052   -1.9281    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7082    0.5019    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4484    0.2378    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1112   -0.3081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2364    3.1181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  1 28  1  0  0  0  0
  2 28  2  0  0  0  0
  3 24  1  0  0  0  0
  4 26  1  0  0  0  0
  5 12  1  0  0  0  0
  5 15  1  0  0  0  0
  6 13  2  0  0  0  0
  7 27  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 40  1  0  0  0  0
 10 12  2  0  0  0  0
 10 14  1  0  0  0  0
 11 16  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 18  1  0  0  0  0
 13 15  1  0  0  0  0
 14 17  2  0  0  0  0
 14 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 20  2  0  0  0  0
 16 21  1  0  0  0  0
 17 19  1  0  0  0  0
 17 22  1  0  0  0  0
 18 19  2  0  0  0  0
 18 34  1  0  0  0  0
 19 35  1  0  0  0  0
 20 24  1  0  0  0  0
 20 36  1  0  0  0  0
 21 25  2  0  0  0  0
 21 37  1  0  0  0  0
 22 23  2  0  0  0  0
 22 38  1  0  0  0  0
 23 27  1  0  0  0  0
 24 26  2  0  0  0  0
 25 26  1  0  0  0  0
 25 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57515357

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
705

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7MYBgAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAACxQAAAHwQQAAAADAzh2A4wxoPABAiMAiVSUAKCCABhIhkIiABPbMgOJiLEsZ+HOCjkxhHY6YeQwAAOIAAAQAAAEABAAACAAAAgAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[(3,4-difluorophenyl)methyl]-6-[(E)-(4-oxo-2-thioxo-thiazolidin-5-ylidene)methyl]-1,4-benzoxazin-3-one

> <PUBCHEM_IUPAC_CAS_NAME>
4-[(3,4-difluorophenyl)methyl]-6-[(E)-(4-oxo-2-sulfanylidene-5-thiazolidinylidene)methyl]-1,4-benzoxazin-3-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[(3,4-difluorophenyl)methyl]-6-[(<I>E</I>)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-benzoxazin-3-one

> <PUBCHEM_IUPAC_NAME>
4-[(3,4-difluorophenyl)methyl]-6-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-benzoxazin-3-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[[3,4-bis(fluoranyl)phenyl]methyl]-6-[(E)-(4-oxidanylidene-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-benzoxazin-3-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-(3,4-difluorobenzyl)-6-[(E)-(4-keto-2-thioxo-thiazolidin-5-ylidene)methyl]-1,4-benzoxazin-3-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H12F2N2O3S2/c20-12-3-1-11(5-13(12)21)8-23-14-6-10(2-4-15(14)26-9-17(23)24)7-16-18(25)22-19(27)28-16/h1-7H,8-9H2,(H,22,25,27)/b16-7+

> <PUBCHEM_IUPAC_INCHIKEY>
SOOIQLVVZXJQIE-FRKPEAEDSA-N

> <PUBCHEM_XLOGP3_AA>
3.6

> <PUBCHEM_EXACT_MASS>
418.02574092

> <PUBCHEM_MOLECULAR_FORMULA>
C19H12F2N2O3S2

> <PUBCHEM_MOLECULAR_WEIGHT>
418.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C(=O)N(C2=C(O1)C=CC(=C2)C=C3C(=O)NC(=S)S3)CC4=CC(=C(C=C4)F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1C(=O)N(C2=C(O1)C=CC(=C2)/C=C/3\C(=O)NC(=S)S3)CC4=CC(=C(C=C4)F)F

> <PUBCHEM_CACTVS_TPSA>
116

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
418.02574092

> <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>
10  12  8
10  14  8
12  18  8
14  17  8
16  20  8
16  21  8
17  19  8
18  19  8
20  24  8
21  25  8
24  26  8
25  26  8

$$$$