5308230
  -OEChem-05132410572D

 55 58  0     0  0  0  0  0  0999 V2000
   11.7170    4.9047    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.5836   -0.5133    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.5000    1.1575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -2.3066    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -4.0387    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5000   -0.5746    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4809   -0.5176    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0687    0.2915    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -2.3066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -3.1726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.1726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -4.0387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -1.4406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000   -1.4406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.9047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5000   -0.5746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5298    0.7915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    0.2915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0000    0.2915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5298   -0.2085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5836    1.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4809    1.1005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7899    2.0515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7899   -1.4686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1208    2.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7681    2.2594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4298    3.7457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0771    3.2105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4079    3.9536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6077   -1.6960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9174   -2.0946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4750   -3.5712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4750   -2.7741    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5250   -2.7741    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5250   -3.5712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3923   -4.6492    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0826   -4.2507    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1077   -0.8300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4174   -1.2285    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8923   -2.0512    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5826   -1.6526    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -4.5947    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -5.4416    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -5.2147    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6077    0.0360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9174   -0.3625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8100   -1.1115    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3910    1.6855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2002   -1.6602    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9815   -2.0583    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3796   -1.2770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5143    2.6658    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1829    1.7987    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0149    4.2065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6835    3.3394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  0  0  0  0
  2 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3 18  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 13  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 18  1  0  0  0  0
  6 47  1  0  0  0  0
  7  8  1  0  0  0  0
  7 20  1  0  0  0  0
  7 24  1  0  0  0  0
  8 22  2  0  0  0  0
  9 11  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 12  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 14  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 16  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 17 20  2  0  0  0  0
 17 21  1  0  0  0  0
 17 22  1  0  0  0  0
 18 19  1  0  0  0  0
 19 21  2  0  0  0  0
 21 48  1  0  0  0  0
 22 23  1  0  0  0  0
 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
 24 49  1  0  0  0  0
 24 50  1  0  0  0  0
 24 51  1  0  0  0  0
 25 27  1  0  0  0  0
 25 52  1  0  0  0  0
 26 28  2  0  0  0  0
 26 53  1  0  0  0  0
 27 29  2  0  0  0  0
 27 54  1  0  0  0  0
 28 29  1  0  0  0  0
 28 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5308230

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
553

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oABEAAAAAAAAAAAAAAAAAWJAAAA8QAAAAAAWAAAB/AAAHgYYAAAADArB3iQygdPIAAiuAyVyVACTFIBljRhY2LkoRtgIYLLh19GUpQxgngDoyYcYicCeBAAAAAAAAAAIAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(4-chlorophenyl)-1-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]thieno[2,3-c]pyrazole-5-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
3-(4-chlorophenyl)-1-methyl-N-[3-(4-methyl-1-piperazinyl)propyl]-5-thieno[2,3-c]pyrazolecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(4-chlorophenyl)-1-methyl-<I>N</I>-[3-(4-methylpiperazin-1-yl)propyl]thieno[2,3-c]pyrazole-5-carboxamide

> <PUBCHEM_IUPAC_NAME>
3-(4-chlorophenyl)-1-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]thieno[2,3-c]pyrazole-5-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(4-chlorophenyl)-1-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]thieno[2,3-c]pyrazole-5-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(4-chlorophenyl)-1-methyl-N-[3-(4-methylpiperazino)propyl]thieno[2,3-c]pyrazole-5-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H26ClN5OS/c1-25-10-12-27(13-11-25)9-3-8-23-20(28)18-14-17-19(24-26(2)21(17)29-18)15-4-6-16(22)7-5-15/h4-7,14H,3,8-13H2,1-2H3,(H,23,28)

> <PUBCHEM_IUPAC_INCHIKEY>
BDBKSQZFDAPJNK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.7

> <PUBCHEM_EXACT_MASS>
431.1546593

> <PUBCHEM_MOLECULAR_FORMULA>
C21H26ClN5OS

> <PUBCHEM_MOLECULAR_WEIGHT>
432.0

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1CCN(CC1)CCCNC(=O)C2=CC3=C(S2)N(N=C3C4=CC=C(C=C4)Cl)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1CCN(CC1)CCCNC(=O)C2=CC3=C(S2)N(N=C3C4=CC=C(C=C4)Cl)C

> <PUBCHEM_CACTVS_TPSA>
81.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
431.1546593

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
17  20  8
17  21  8
17  22  8
19  21  8
2  19  8
2  20  8
23  25  8
23  26  8
25  27  8
26  28  8
27  29  8
28  29  8
7  20  8
7  8  8
8  22  8

$$$$