91754
 OpenBabel05082101102D

 49 50  0  0  0  0  0  0  0  0999 V2000
    2.0000   -1.2500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.2500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5981    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7320   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.7500    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
    4.5981    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.7500    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    0.2500    0.0000 C   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
    5.2181    5.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    5.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9781    5.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    3.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2181    4.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    4.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5981    4.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9781    4.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5981    3.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120   -5.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3520   -5.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -4.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3520   -4.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -3.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7320   -3.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1120   -4.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7320   -4.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    1.4400    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
    4.8101   -0.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    0.3577    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
  1 23  1  0  0  0  0
  2 21  1  0  0  0  0
  2 22  1  0  0  0  0
  3 20  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 20  1  0  0  0  0
  5 24  2  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  2  0  0  0  0
  8 16  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 18  1  0  0  0  0
 15 43  1  0  0  0  0
 16 19  2  0  0  0  0
 16 44  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 21  1  0  0  0  0
 18 45  1  0  0  0  0
 19 46  1  0  0  0  0
 20 23  1  0  0  0  0
 21 47  1  0  0  0  0
 21 48  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 49  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
91754

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
535

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IABEAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAAABAAAAHgYIAAAADorF2ASyAIIAAAioAjFzEACSAAAgABAaiAAAANhIICKgERDAIAAgjACoiQcAgMAPwAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-tert-butyl-5-[(4-tert-butylphenyl)methylsulfanyl]-4-chloro-pyridazin-3-one

>  <PUBCHEM_IUPAC_CAS_NAME>
2-tert-butyl-5-[(4-tert-butylphenyl)methylthio]-4-chloro-3-pyridazinone

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2-<I>tert</I>-butyl-5-[(4-<I>tert</I>-butylphenyl)methylsulfanyl]-4-chloropyridazin-3-one

>  <PUBCHEM_IUPAC_NAME>
2-tert-butyl-5-[(4-tert-butylphenyl)methylsulfanyl]-4-chloropyridazin-3-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-tert-butyl-5-[(4-tert-butylphenyl)methylsulfanyl]-4-chloranyl-pyridazin-3-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-tert-butyl-5-[(4-tert-butylbenzyl)thio]-4-chloro-pyridazin-3-one

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H25ClN2OS/c1-18(2,3)14-9-7-13(8-10-14)12-24-15-11-21-22(19(4,5)6)17(23)16(15)20/h7-11H,12H2,1-6H3

>  <PUBCHEM_IUPAC_INCHIKEY>
DWFZBUWUXWZWKD-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
5.2

>  <PUBCHEM_EXACT_MASS>
364.137612

>  <PUBCHEM_MOLECULAR_FORMULA>
C19H25ClN2OS

>  <PUBCHEM_MOLECULAR_WEIGHT>
364.9

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)(C)C1=CC=C(C=C1)CSC2=C(C(=O)N(N=C2)C(C)(C)C)Cl

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)(C)C1=CC=C(C=C1)CSC2=C(C(=O)N(N=C2)C(C)(C)C)Cl

>  <PUBCHEM_CACTVS_TPSA>
58

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
364.137612

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
24

>  <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>
15  18  8
16  19  8
17  18  8
17  19  8
20  23  8
22  23  8
22  24  8
4  20  8
4  5  8
5  24  8
8  15  8
8  16  8

$$$$
