195253
  -OEChem-04262405382D

 37 40  0     1  0  0  0  0  0999 V2000
    5.3309   -4.3550    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.3830    3.4540    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    3.9491    4.3550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4121   -0.4756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6452   -0.3674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7892    0.2260    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0065    2.6722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7840    1.6973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3830    3.4540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8830    1.2634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9820    1.6973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7595    2.6722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6536    1.1238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2295    0.9771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5837    0.0846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7690    2.9946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5667   -1.3643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2318    1.2764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.2920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6640   -1.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3907   -1.9308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5855   -2.7916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3122   -2.9277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4095   -3.3581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5651    2.4032    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3930    3.1570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9416    3.7230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2450    4.0585    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2090    1.3993    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3744    0.3743    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6380    3.6006    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7789    0.8530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4082    2.4770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1531   -1.4435    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9504   -1.6639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0258   -3.0585    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8231   -3.2789    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2  3  2  0  0  0  0
  2  9  1  0  0  0  0
  2 12  1  0  0  0  0
  4 15  2  0  0  0  0
  5  6  1  0  0  0  0
  5 15  1  0  0  0  0
  5 17  1  0  0  0  0
  6 10  2  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
  7 26  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  2  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  2  0  0  0  0
 12 16  2  0  0  0  0
 13 15  1  0  0  0  0
 13 29  1  0  0  0  0
 14 18  1  0  0  0  0
 14 30  1  0  0  0  0
 16 19  1  0  0  0  0
 16 31  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 32  1  0  0  0  0
 19 33  1  0  0  0  0
 20 22  1  0  0  0  0
 20 34  1  0  0  0  0
 21 23  2  0  0  0  0
 21 35  1  0  0  0  0
 22 24  2  0  0  0  0
 22 36  1  0  0  0  0
 23 24  1  0  0  0  0
 23 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
195253

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
610

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7MABEAAAAAAAAAAAAAAAAAAAAAAAwYIAABIAAAAABQAAAHgYIAAAADAqF2CCwwYIAAAqoAyVyUEDSBAAhDxAaiBggZtgIIKLhk5GEIAhgjADoyQcQgIAOAABAAAAEAAAAAIAAAAgAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(4-chlorophenyl)-7-oxo-5,6-dihydro-[1]benzothiepino[5,4-c]pyridazin-3-one

> <PUBCHEM_IUPAC_CAS_NAME>
2-(4-chlorophenyl)-7-oxo-5,6-dihydro-[1]benzothiepino[5,4-c]pyridazin-3-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(4-chlorophenyl)-7-oxo-5,6-dihydro-[1]benzothiepino[5,4-c]pyridazin-3-one

> <PUBCHEM_IUPAC_NAME>
2-(4-chlorophenyl)-7-oxo-5,6-dihydro-[1]benzothiepino[5,4-c]pyridazin-3-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(4-chlorophenyl)-7-oxidanylidene-5,6-dihydro-[1]benzothiepino[5,4-c]pyridazin-3-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(4-chlorophenyl)-7-keto-5,6-dihydro-[1]benzothiepino[5,4-c]pyridazin-3-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H13ClN2O2S/c19-13-5-7-14(8-6-13)21-17(22)11-12-9-10-24(23)16-4-2-1-3-15(16)18(12)20-21/h1-8,11H,9-10H2

> <PUBCHEM_IUPAC_INCHIKEY>
WHMCSFWQVGJBGM-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.7

> <PUBCHEM_EXACT_MASS>
356.0386265

> <PUBCHEM_MOLECULAR_FORMULA>
C18H13ClN2O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
356.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CS(=O)C2=CC=CC=C2C3=NN(C(=O)C=C31)C4=CC=C(C=C4)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CS(=O)C2=CC=CC=C2C3=NN(C(=O)C=C31)C4=CC=C(C=C4)Cl

> <PUBCHEM_CACTVS_TPSA>
69

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
356.0386265

> <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
11  14  8
12  16  8
13  15  8
14  18  8
16  19  8
17  20  8
17  21  8
18  19  8
2  9  3
20  22  8
21  23  8
22  24  8
23  24  8
5  15  8
5  6  8
6  10  8
8  10  8
8  13  8

$$$$