5359070
  -OEChem-05231309382D

 45 48  0     0  0  0  0  0  0999 V2000
    3.7320   -2.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2  9  2  0  0  0  0
  3 12  2  0  0  0  0
  4 13  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 12  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  7 14  2  3  0  0  0
  8 25  1  0  0  0  0
  8 40  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  2  0  0  0  0
 11 17  2  0  0  0  0
 11 18  1  0  0  0  0
 12 14  1  0  0  0  0
 13 14  1  0  0  0  0
 15 19  2  0  0  0  0
 16 20  1  0  0  0  0
 16 31  1  0  0  0  0
 17 21  1  0  0  0  0
 17 32  1  0  0  0  0
 18 22  2  0  0  0  0
 18 33  1  0  0  0  0
 19 23  1  0  0  0  0
 19 34  1  0  0  0  0
 20 23  2  0  0  0  0
 20 35  1  0  0  0  0
 21 24  2  0  0  0  0
 21 36  1  0  0  0  0
 22 24  1  0  0  0  0
 22 37  1  0  0  0  0
 23 38  1  0  0  0  0
 24 39  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 41  1  0  0  0  0
 27 29  2  0  0  0  0
 27 42  1  0  0  0  0
 28 30  2  0  0  0  0
 28 43  1  0  0  0  0
 29 30  1  0  0  0  0
 29 44  1  0  0  0  0
 30 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5359070

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
703

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7sABEAAAAAAAAAAAAAAAAAAAAAAA8YMEAAAAAAAABUAAAHgYYAAAACAqBkCAxwINiAACsASVyUACSBAAhBwgYiAEAZoiIICrJ05HEIAhonQLIyCcQAAAAAAAAAAAAABAAAAAAAAAAIAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(2-chlorophenyl)-3-phenyl-5-(phenylhydrazono)-2-thioxo-hexahydropyrimidine-4,6-dione

> <PUBCHEM_IUPAC_CAS_NAME>
1-(2-chlorophenyl)-3-phenyl-5-(phenylhydrazinylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione

> <PUBCHEM_IUPAC_NAME>
1-(2-chlorophenyl)-3-phenyl-5-(phenylhydrazinylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-(2-chlorophenyl)-3-phenyl-5-(phenylhydrazinylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(2-chlorophenyl)-3-phenyl-5-(phenylhydrazono)-2-thioxo-hexahydropyrimidine-4,6-quinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H15ClN4O2S/c23-17-13-7-8-14-18(17)27-21(29)19(25-24-15-9-3-1-4-10-15)20(28)26(22(27)30)16-11-5-2-6-12-16/h1-14,24H

> <PUBCHEM_IUPAC_INCHIKEY>
KXOKNUXOXCFMQD-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.8

> <PUBCHEM_EXACT_MASS>
434.060424

> <PUBCHEM_MOLECULAR_FORMULA>
C22H15ClN4O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
434.8981

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)NN=C2C(=O)N(C(=S)N(C2=O)C3=CC=CC=C3Cl)C4=CC=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)NN=C2C(=O)N(C(=S)N(C2=O)C3=CC=CC=C3Cl)C4=CC=CC=C4

> <PUBCHEM_CACTVS_TPSA>
97.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
434.060424

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
4

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  15  8
10  16  8
11  17  8
11  18  8
15  19  8
16  20  8
17  21  8
18  22  8
19  23  8
20  23  8
21  24  8
22  24  8
25  26  8
25  27  8
26  28  8
27  29  8
28  30  8
29  30  8
7  14  1

$$$$