3038525
 Wcorina  10100417233D 1   1.00000     0.00000 
CORINA evaluation license 3.40 0067  02.08.2006
 37 40  0     0  0  0  0  0  0999 V2000
   -1.2035   -5.0979   -1.9862 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.8018   -4.5983    3.4050 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0218    1.7577    0.0117 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4523    1.3836   -2.5409 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6159    3.0682   -1.0372 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4670   -5.9535    0.6329 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1968   -2.0262    0.2805 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1512   -0.6324    0.1517 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4596   -3.9769    0.3728 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0311   -2.7304    0.4330 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0906   -4.1255    0.5610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1396   -4.9298    0.7272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2001   -2.0513    0.4590 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3639   -4.7390    0.5256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2107   -0.6974    0.3314 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0031    0.0036    0.1757 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3853   -2.6802    0.2609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8107   -5.4250   -0.3931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6323   -5.2023    2.0052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9586   -6.1750   -0.2304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7813   -5.9537    2.1529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4444   -6.4359    1.0385 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6668    2.1504   -0.3031 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2144    1.9145   -1.5598 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4517    2.7011    0.7012 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5399    2.2238   -1.8034 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7753    3.0082    0.4525 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3209    2.7671   -0.7973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1242   -2.5973    0.5784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1473   -0.1599    0.3492 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2955   -2.1107    0.1445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4786   -6.5586   -1.0958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1632   -6.1656    3.1406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3428   -7.0228    1.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0274    2.8896    1.6764 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9663    2.0412   -2.7787 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3856    3.4365    1.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 19  1  0  0  0  0
  3 16  1  0  0  0  0
  3 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5 28  1  0  0  0  0
  6 14  2  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  8 16  2  0  0  0  0
  9 14  1  0  0  0  0
  9 17  2  0  0  0  0
 10 11  2  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 18  2  0  0  0  0
 12 19  1  0  0  0  0
 13 15  2  0  0  0  0
 13 29  1  0  0  0  0
 15 16  1  0  0  0  0
 15 30  1  0  0  0  0
 17 31  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 20 32  1  0  0  0  0
 21 22  1  0  0  0  0
 21 33  1  0  0  0  0
 22 34  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  2  0  0  0  0
 25 35  1  0  0  0  0
 26 28  2  0  0  0  0
 26 36  1  0  0  0  0
 27 28  1  0  0  0  0
 27 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3038525

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
762

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7IYBGAAAAAAAAAAAAAAAAAAAAAAAwYIEAAAAAAACBQAAAHwYIAAAADAqB2CwxAYIAAAioAiVzdACSAAEgDRAZiBkYAtgIIDKhnxGAIAAgiAAoiUcYiICOAAAAAACBAAAAAAAAAQIAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-(2,6-dichlorophenyl)-2-(2,4-difluorophenyl)sulfanyl-pyrimido[1,6-b]pyridazin-6-one

> <PUBCHEM_IUPAC_CAS_NAME>
5-(2,6-dichlorophenyl)-2-[(2,4-difluorophenyl)thio]-6-pyrimido[1,6-b]pyridazinone

> <PUBCHEM_IUPAC_NAME>
5-(2,6-dichlorophenyl)-2-(2,4-difluorophenyl)sulfanylpyrimido[1,6-b]pyridazin-6-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-[2,6-bis(chloranyl)phenyl]-2-[2,4-bis(fluoranyl)phenyl]sulfanyl-pyrimido[1,6-b]pyridazin-6-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-(2,6-dichlorophenyl)-2-[(2,4-difluorophenyl)thio]pyrimido[1,6-b]pyridazin-6-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H9Cl2F2N3OS/c20-11-2-1-3-12(21)17(11)18-14-5-7-16(25-26(14)9-24-19(18)27)28-15-6-4-10(22)8-13(15)23/h1-9H

> <PUBCHEM_IUPAC_INCHIKEY>
VEPKQEUBKLEPRA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.1

> <PUBCHEM_EXACT_MASS>
434.981145

> <PUBCHEM_MOLECULAR_FORMULA>
C19H9Cl2F2N3OS

> <PUBCHEM_MOLECULAR_WEIGHT>
436.262066

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=C(C(=C1)Cl)C2=C3C=CC(=NN3C=NC2=O)SC4=C(C=C(C=C4)F)F)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=C(C(=C1)Cl)C2=C3C=CC(=NN3C=NC2=O)SC4=C(C=C(C=C4)F)F)Cl

> <PUBCHEM_CACTVS_TPSA>
70.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
434.981145

> <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>
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  11  8
10  13  8
11  14  8
12  18  8
12  19  8
13  15  8
15  16  8
18  20  8
19  21  8
20  22  8
21  22  8
23  24  8
23  25  8
24  26  8
25  27  8
26  28  8
27  28  8
7  10  8
7  17  8
7  8  8
8  16  8
9  14  8
9  17  8

$$$$