4216544
  -OEChem-06191318252D

 53 57  0     0  0  0  0  0  0999 V2000
    5.8041    1.6137    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3601    4.4717    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.4935   -0.9463    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.5771    0.7245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5771   -4.4717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5771   -1.0076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5771   -2.7396    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5962   -0.9506    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0084   -0.1416    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0771   -1.8736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5771   -1.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5771   -2.7396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0771   -1.8736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0771   -0.1416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0771   -0.1416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5472    0.3584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0771   -3.6057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5472   -0.6416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4935    0.6632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5962    0.6675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0771   -3.6057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2872    1.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2872   -1.9016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9563    2.3617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3090    1.8264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3090   -2.1095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9563   -2.6448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6473    3.3127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.7775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.0606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6473   -3.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6691    3.5206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6691   -3.8037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1597   -0.7955    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4694   -0.3970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6021   -1.4751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6021   -2.2721    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5520   -2.2721    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5520   -1.4751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9945   -2.9517    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6847   -3.3502    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0771   -4.2257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6971   -3.6057    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0771   -2.9857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5628    2.2327    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8942    1.3657    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8942   -1.6488    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5628   -2.5159    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0621    3.7735    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3936    2.9064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3936   -3.1895    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0621   -4.0566    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4775   -4.3934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 32  1  0  0  0  0
  3 15  1  0  0  0  0
  3 18  1  0  0  0  0
  4 14  2  0  0  0  0
  5 17  2  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 14  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 17  1  0  0  0  0
  8  9  1  0  0  0  0
  8 18  1  0  0  0  0
  8 23  1  0  0  0  0
  9 20  2  0  0  0  0
 10 12  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 13  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 15  1  0  0  0  0
 15 19  2  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 23 26  2  0  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 24 45  1  0  0  0  0
 25 29  2  0  0  0  0
 25 46  1  0  0  0  0
 26 30  1  0  0  0  0
 26 47  1  0  0  0  0
 27 31  2  0  0  0  0
 27 48  1  0  0  0  0
 28 32  2  0  0  0  0
 28 49  1  0  0  0  0
 29 32  1  0  0  0  0
 29 50  1  0  0  0  0
 30 33  2  0  0  0  0
 30 51  1  0  0  0  0
 31 33  1  0  0  0  0
 31 52  1  0  0  0  0
 33 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4216544

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
723

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sABGAAAAAAAAAAAAAAAAAWJAAAA8YIAAAAAWAAAB/AAAHgYIAAAADArB3iQywdMIAAiuAyVyVACTFKBlDxgYmDEoZtgIYPLh19GUpQxgjgDozQcYicCeBAAAAAAAAAAIAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[4-[4-chloro-3-(4-chlorophenyl)-1-phenyl-thieno[2,3-c]pyrazole-5-carbonyl]piperazin-1-yl]ethanone

> <PUBCHEM_IUPAC_CAS_NAME>
1-[4-[[4-chloro-3-(4-chlorophenyl)-1-phenyl-5-thieno[2,3-c]pyrazolyl]-oxomethyl]-1-piperazinyl]ethanone

> <PUBCHEM_IUPAC_NAME>
1-[4-[4-chloro-3-(4-chlorophenyl)-1-phenylthieno[2,3-c]pyrazole-5-carbonyl]piperazin-1-yl]ethanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[4-[4-chloranyl-3-(4-chlorophenyl)-1-phenyl-thieno[2,3-c]pyrazol-5-yl]carbonylpiperazin-1-yl]ethanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[4-[4-chloro-3-(4-chlorophenyl)-1-phenyl-thieno[2,3-c]pyrazole-5-carbonyl]piperazino]ethanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H20Cl2N4O2S/c1-15(31)28-11-13-29(14-12-28)23(32)22-20(26)19-21(16-7-9-17(25)10-8-16)27-30(24(19)33-22)18-5-3-2-4-6-18/h2-10H,11-14H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
JIGJHFGDKDRTNE-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.2

> <PUBCHEM_EXACT_MASS>
498.068402

> <PUBCHEM_MOLECULAR_FORMULA>
C24H20Cl2N4O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
499.4122

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)N1CCN(CC1)C(=O)C2=C(C3=C(S2)N(N=C3C4=CC=C(C=C4)Cl)C5=CC=CC=C5)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)N1CCN(CC1)C(=O)C2=C(C3=C(S2)N(N=C3C4=CC=C(C=C4)Cl)C5=CC=CC=C5)Cl

> <PUBCHEM_CACTVS_TPSA>
86.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
498.068402

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <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  19  8
16  18  8
16  19  8
16  20  8
22  24  8
22  25  8
23  26  8
23  27  8
24  28  8
25  29  8
26  30  8
27  31  8
28  32  8
29  32  8
3  15  8
3  18  8
30  33  8
31  33  8
8  18  8
8  9  8
9  20  8

$$$$