5312149
  -OEChem-05122402242D

 51 54  0     0  0  0  0  0  0999 V2000
    2.0000    2.9889    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.1279    1.9889    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443    1.1842    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.1279   -1.4752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1279    0.9889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1279    2.9889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1279   -1.4752    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1279   -3.2072    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1279    1.9889    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1279   -1.4752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6279   -2.3412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6279   -2.3412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1279   -3.2072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6279   -0.6092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1279    0.2569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6279   -0.6092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6279    1.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1279    1.9889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443    2.7936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1279    0.2569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6279    1.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.4889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.4889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8550    3.7442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.9889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.9889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.4889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.4889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1279   -1.4752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2356   -0.8646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5453   -1.2631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1028   -2.7397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1028   -1.9427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1530   -1.9427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1530   -2.7397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0202   -3.8178    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7105   -3.4193    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8179   -3.7442    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5079    0.2569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4379    2.5258    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7479    0.2569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9379    1.6598    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4443    3.5516    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0476    4.3335    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2656    3.9368    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.6089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.3689    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    1.1789    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1279   -2.0952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7479   -1.4752    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1279   -0.8552    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  2  0  0  0  0
  2  9  1  0  0  0  0
  2 18  1  0  0  0  0
  3 18  1  0  0  0  0
  3 23  1  0  0  0  0
  4 16  1  0  0  0  0
  4 29  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 14  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 38  1  0  0  0  0
  9 17  1  0  0  0  0
  9 40  1  0  0  0  0
 10 12  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 13  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 15 39  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 19  2  0  0  0  0
 19 22  1  0  0  0  0
 19 24  1  0  0  0  0
 20 21  2  0  0  0  0
 20 41  1  0  0  0  0
 21 42  1  0  0  0  0
 22 23  2  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 24 43  1  0  0  0  0
 24 44  1  0  0  0  0
 24 45  1  0  0  0  0
 25 27  2  0  0  0  0
 25 46  1  0  0  0  0
 26 28  2  0  0  0  0
 26 47  1  0  0  0  0
 27 28  1  0  0  0  0
 28 48  1  0  0  0  0
 29 49  1  0  0  0  0
 29 50  1  0  0  0  0
 29 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5312149

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
656

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABkAAAAAAAAAAAAAAAAASAAAAA8YIAAAAAAAEgB9AAAHgYQQAAADA7B2CYyx8PABAqEAiRCQHDDCZAhLxBIiJgPbogOZiLl89uVMChk0BH46AewwMAOgEIAIAQEEAAAhABACAggAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-chloro-N-(4-methoxy-3-piperazin-1-yl-phenyl)-3-methyl-benzothiophene-2-sulfonamide

> <PUBCHEM_IUPAC_CAS_NAME>
5-chloro-N-[4-methoxy-3-(1-piperazinyl)phenyl]-3-methyl-1-benzothiophene-2-sulfonamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-chloro-<I>N</I>-(4-methoxy-3-piperazin-1-ylphenyl)-3-methyl-1-benzothiophene-2-sulfonamide

> <PUBCHEM_IUPAC_NAME>
5-chloro-N-(4-methoxy-3-piperazin-1-ylphenyl)-3-methyl-1-benzothiophene-2-sulfonamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-chloranyl-N-(4-methoxy-3-piperazin-1-yl-phenyl)-3-methyl-1-benzothiophene-2-sulfonamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-chloro-N-(4-methoxy-3-piperazino-phenyl)-3-methyl-benzothiophene-2-sulfonamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H22ClN3O3S2/c1-13-16-11-14(21)3-6-19(16)28-20(13)29(25,26)23-15-4-5-18(27-2)17(12-15)24-9-7-22-8-10-24/h3-6,11-12,22-23H,7-10H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
LOCQRDBFWSXQQI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.2

> <PUBCHEM_EXACT_MASS>
451.0791116

> <PUBCHEM_MOLECULAR_FORMULA>
C20H22ClN3O3S2

> <PUBCHEM_MOLECULAR_WEIGHT>
452.0

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(SC2=C1C=C(C=C2)Cl)S(=O)(=O)NC3=CC(=C(C=C3)OC)N4CCNCC4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(SC2=C1C=C(C=C2)Cl)S(=O)(=O)NC3=CC(=C(C=C3)OC)N4CCNCC4

> <PUBCHEM_CACTVS_TPSA>
107

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
451.0791116

> <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>
14  15  8
14  16  8
15  17  8
16  20  8
17  21  8
18  19  8
19  22  8
20  21  8
22  23  8
22  25  8
23  26  8
25  27  8
26  28  8
27  28  8
3  18  8
3  23  8

$$$$