3670092
  -OEChem-04242418082D

 39 42  0     1  0  0  0  0  0999 V2000
   11.9921    2.1167    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.4783   -2.4249    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.7674    0.3413    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.3799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -1.1201    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -2.6201    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4783   -0.8154    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.0619   -1.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7889    0.1351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -2.1201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -1.1201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -2.1201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0781    1.2918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -0.5855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -2.6548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0566    1.4981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.1410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7245    0.7538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3673    2.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7030    0.9600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3458    2.6548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0136    1.9105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0408   -0.3761    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5228   -2.0349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5228   -1.2054    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7684    0.7548    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1751    0.2225    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0575    1.9115    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4643    1.3792    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    0.0345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -3.2748    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -0.7873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -2.4530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5318    0.1644    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9532    2.9100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1170    0.4985    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5384    3.2441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2  8  1  0  0  0  0
  2 10  1  0  0  0  0
  3  9  1  0  0  0  0
  3 14  1  0  0  0  0
  4 11  2  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 10  2  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  2  0  0  0  0
 13 16  2  0  0  0  0
 14 17  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 18  1  0  0  0  0
 15 32  1  0  0  0  0
 16 19  1  0  0  0  0
 16 33  1  0  0  0  0
 17 20  2  0  0  0  0
 17 21  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 22  1  0  0  0  0
 20 36  1  0  0  0  0
 21 23  2  0  0  0  0
 21 37  1  0  0  0  0
 22 24  2  0  0  0  0
 22 38  1  0  0  0  0
 23 24  1  0  0  0  0
 23 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3670092

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
507

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7IABkAAAAAAAAAAAAAAAAAWAAAAAwYIAAAAAAAECBQAAAHgYAAAAADCrF2CSxwIMAAAioAiVSdACCEAFkBxAJiAEIZsgIIDqh35GEIYhghgCoyccYiACOBAAAAAACAAAIAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-[(4-chlorophenyl)methylsulfanylmethyl]-2,3-dihydrothiazolo[2,3-b]quinazolin-5-one

> <PUBCHEM_IUPAC_CAS_NAME>
3-[[(4-chlorophenyl)methylthio]methyl]-2,3-dihydrothiazolo[2,3-b]quinazolin-5-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-[(4-chlorophenyl)methylsulfanylmethyl]-2,3-dihydro-[1,3]thiazolo[2,3-b]quinazolin-5-one

> <PUBCHEM_IUPAC_NAME>
3-[(4-chlorophenyl)methylsulfanylmethyl]-2,3-dihydro-[1,3]thiazolo[2,3-b]quinazolin-5-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[(4-chlorophenyl)methylsulfanylmethyl]-2,3-dihydro-[1,3]thiazolo[2,3-b]quinazolin-5-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-[[(4-chlorobenzyl)thio]methyl]-2,3-dihydrothiazolo[2,3-b]quinazolin-5-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H15ClN2OS2/c19-13-7-5-12(6-8-13)9-23-10-14-11-24-18-20-16-4-2-1-3-15(16)17(22)21(14)18/h1-8,14H,9-11H2

> <PUBCHEM_IUPAC_INCHIKEY>
XXZNPEFTVPSLQG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.4

> <PUBCHEM_EXACT_MASS>
374.0314331

> <PUBCHEM_MOLECULAR_FORMULA>
C18H15ClN2OS2

> <PUBCHEM_MOLECULAR_WEIGHT>
374.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C(N2C(=O)C3=CC=CC=C3N=C2S1)CSCC4=CC=C(C=C4)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1C(N2C(=O)C3=CC=CC=C3N=C2S1)CSCC4=CC=C(C=C4)Cl

> <PUBCHEM_CACTVS_TPSA>
83.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
374.0314331

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
11  12  8
12  13  8
12  15  8
13  16  8
15  18  8
16  19  8
17  20  8
17  21  8
18  19  8
20  22  8
21  23  8
22  24  8
23  24  8
5  10  8
5  11  8
6  10  8
6  13  8
7  9  3

$$$$