6408955
  -OEChem-04182414022D

 32 33  0     0  0  0  0  0  0999 V2000
    5.4641    5.7500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.2500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.7500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.2500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 17  2  0  0  0  0
  3 21  1  0  0  0  0
  4 21  1  0  0  0  0
  5 14  1  0  0  0  0
  5 21  1  0  0  0  0
  6 11  1  0  0  0  0
  6 17  1  0  0  0  0
  6 27  1  0  0  0  0
  7  8  1  0  0  0  0
  7 17  1  0  0  0  0
  7 28  1  0  0  0  0
  8 18  1  0  0  0  0
  8 29  1  0  0  0  0
  9 10  1  0  0  0  0
  9 18  2  0  0  0  0
 10 22  2  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 23  1  0  0  0  0
 13 16  2  0  0  0  0
 13 24  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 25  1  0  0  0  0
 16 26  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 30  1  0  0  0  0
 20 22  1  0  0  0  0
 20 31  1  0  0  0  0
 21 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6408955

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
360

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzoYBEAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABwAAAHwYYAAAACA6BkjIx9pLiBACmACZiYACSDAIhJwscuCA2bpiMJqLFs5uEsCh02BNI6CewQAAAAEAAAAAAAAAAgAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[(6-chloropyridazin-3-yl)amino]-3-[4-(difluoromethoxy)phenyl]thiourea

> <PUBCHEM_IUPAC_CAS_NAME>
1-[(6-chloro-3-pyridazinyl)amino]-3-[4-(difluoromethoxy)phenyl]thiourea

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-[(6-chloropyridazin-3-yl)amino]-3-[4-(difluoromethoxy)phenyl]thiourea

> <PUBCHEM_IUPAC_NAME>
1-[(6-chloropyridazin-3-yl)amino]-3-[4-(difluoromethoxy)phenyl]thiourea

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[4-[bis(fluoranyl)methoxy]phenyl]-3-[(6-chloranylpyridazin-3-yl)amino]thiourea

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[(6-chloropyridazin-3-yl)amino]-3-[4-(difluoromethoxy)phenyl]thiourea

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H10ClF2N5OS/c13-9-5-6-10(18-17-9)19-20-12(22)16-7-1-3-8(4-2-7)21-11(14)15/h1-6,11H,(H,18,19)(H2,16,20,22)

> <PUBCHEM_IUPAC_INCHIKEY>
HQWWLYBPVBSTAT-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.5

> <PUBCHEM_EXACT_MASS>
345.0262652

> <PUBCHEM_MOLECULAR_FORMULA>
C12H10ClF2N5OS

> <PUBCHEM_MOLECULAR_WEIGHT>
345.76

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC=C1NC(=S)NNC2=NN=C(C=C2)Cl)OC(F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CC=C1NC(=S)NNC2=NN=C(C=C2)Cl)OC(F)F

> <PUBCHEM_CACTVS_TPSA>
103

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
345.0262652

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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  22  8
11  12  8
11  13  8
12  15  8
13  16  8
14  15  8
14  16  8
18  19  8
19  20  8
20  22  8
9  10  8
9  18  8

$$$$