93542
 OpenBabel05082101102D

 40 42  0  0  0  0  0  0  0  0999 V2000
    8.9030   -0.2714    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -2.8516    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.5673    1.2172    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3246   -2.5849    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889   -4.6068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422    3.6563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1886    3.1182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.3516    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.3516    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889   -1.0963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.3516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.3516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.8516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.8516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -2.0468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -3.6563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674   -0.8901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2781    0.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6353   -1.6344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2566    0.2666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6138   -1.4282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9244   -0.4777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8994    1.9615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2101    2.9120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8529    4.6068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -1.7690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -2.4592    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -3.2439    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -3.9342    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -1.3766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -1.3766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -4.3265    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -4.3265    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8640    0.5219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0279   -1.8896    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3525    2.2535    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5169    1.4736    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4422    4.4142    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0455    5.1961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2636    4.7994    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3 20  1  0  0  0  0
  3 23  1  0  0  0  0
  4 19  1  0  0  0  0
  5 16  2  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7 24  2  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  8 15  1  0  0  0  0
  9 14  1  0  0  0  0
  9 16  1  0  0  0  0
 10 15  2  0  0  0  0
 10 17  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 14  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 34  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
 21 35  1  0  0  0  0
 23 24  1  0  0  0  0
 23 36  1  0  0  0  0
 23 37  1  0  0  0  0
 25 38  1  0  0  0  0
 25 39  1  0  0  0  0
 25 40  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
93542

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
568

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzMQBkAAAAAAAAAAAAAAAAAWAAAAA8QAAAAAAAAFgBAAAAHwYIAAAACArF0C6zyYIABAioACTSfACCEAFgDxATiBgIZogIICKhmpGEIARghgAoyAcQAAAAAABAACAAAIAAAIAAQAABAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl 2-[2-chloro-4-fluoro-5-[(3-oxo-5,6,7,8-tetrahydro-[1,3,4]thiadiazolo[3,4-a]pyridazin-1-ylidene)amino]phenyl]sulfanylacetate

>  <PUBCHEM_IUPAC_CAS_NAME>
2-[[2-chloro-4-fluoro-5-[(3-oxo-5,6,7,8-tetrahydro-[1,3,4]thiadiazolo[3,4-a]pyridazin-1-ylidene)amino]phenyl]thio]acetic acid methyl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
methyl 2-[2-chloro-4-fluoro-5-[(3-oxo-5,6,7,8-tetrahydro-[1,3,4]thiadiazolo[3,4-a]pyridazin-1-ylidene)amino]phenyl]sulfanylacetate

>  <PUBCHEM_IUPAC_NAME>
methyl 2-[2-chloro-4-fluoro-5-[(3-oxo-5,6,7,8-tetrahydro-[1,3,4]thiadiazolo[3,4-a]pyridazin-1-ylidene)amino]phenyl]sulfanylacetate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl 2-[2-chloranyl-4-fluoranyl-5-[(3-oxidanylidene-5,6,7,8-tetrahydro-[1,3,4]thiadiazolo[3,4-a]pyridazin-1-ylidene)amino]phenyl]sulfanylethanoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[[2-chloro-4-fluoro-5-[(3-keto-5,6,7,8-tetrahydro-[1,3,4]thiadiazolo[3,4-a]pyridazin-1-ylidene)amino]phenyl]thio]acetic acid methyl ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H15ClFN3O3S2/c1-23-13(21)8-24-12-7-11(10(17)6-9(12)16)18-14-19-4-2-3-5-20(19)15(22)25-14/h6-7H,2-5,8H2,1H3

>  <PUBCHEM_IUPAC_INCHIKEY>
ZCNQYNHDVRPZIH-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
3.9

>  <PUBCHEM_EXACT_MASS>
403.02274

>  <PUBCHEM_MOLECULAR_FORMULA>
C15H15ClFN3O3S2

>  <PUBCHEM_MOLECULAR_WEIGHT>
403.9

>  <PUBCHEM_OPENEYE_CAN_SMILES>
COC(=O)CSC1=C(C=C(C(=C1)N=C2N3CCCCN3C(=O)S2)F)Cl

>  <PUBCHEM_OPENEYE_ISO_SMILES>
COC(=O)CSC1=C(C=C(C(=C1)N=C2N3CCCCN3C(=O)S2)F)Cl

>  <PUBCHEM_CACTVS_TPSA>
113

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
403.02274

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
25

>  <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>
17  18  8
17  19  8
18  20  8
19  21  8
2  15  8
2  16  8
20  22  8
21  22  8
8  15  8
8  9  8
9  16  8

$$$$
