24892112
  -OEChem-04262422122D

 55 58  0     0  0  0  0  0  0999 V2000
    5.1822    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.6690    5.7687    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.9197    2.4949    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0445    5.7687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0445    4.1593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2526    3.2319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7526    7.5621    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2526    4.9640    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6690    4.1593    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7244    3.8888    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2526    6.6960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7526    5.8300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2526    8.4281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7526    7.5621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2526    4.9640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7526    4.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7228    5.4640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7228    4.4640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7526    9.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2526    8.4281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7526    4.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9907    5.4640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9907    4.4640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8567    5.9640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8567    3.9640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2526    3.2319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2526    4.9640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2526    3.2319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4609    4.9640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7526    4.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2526    4.9640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8274    2.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7776    7.0946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7776    6.2975    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2275    5.4315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2275    6.2286    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7776    8.8266    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7776    8.0296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6449    6.9515    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3352    7.3500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2895    8.9841    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0626    9.8310    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2156    9.6041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7895    8.1181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5626    8.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7156    8.7381    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8567    6.5840    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8567    3.3440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9426    2.6950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9426    5.5009    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3787    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5626    5.5009    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3644    2.5900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1822    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 55  1  0  0  0  0
  2 15  1  0  0  0  0
  2 17  1  0  0  0  0
  3 28  1  0  0  0  0
  3 32  1  0  0  0  0
  4 22  1  0  0  0  0
  4 29  1  0  0  0  0
  5 23  1  0  0  0  0
  5 29  1  0  0  0  0
  6 16  2  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 12  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 15  2  0  0  0  0
  9 18  1  0  0  0  0
 10 30  1  0  0  0  0
 10 32  2  0  0  0  0
 11 12  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 19  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 20  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 17 24  2  0  0  0  0
 18 25  2  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 20 44  1  0  0  0  0
 20 45  1  0  0  0  0
 20 46  1  0  0  0  0
 21 26  2  0  0  0  0
 21 27  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 47  1  0  0  0  0
 25 48  1  0  0  0  0
 26 28  1  0  0  0  0
 26 49  1  0  0  0  0
 27 31  2  0  0  0  0
 27 50  1  0  0  0  0
 28 30  2  0  0  0  0
 29 51  1  0  0  0  0
 29 52  1  0  0  0  0
 30 31  1  0  0  0  0
 31 53  1  0  0  0  0
 32 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24892112

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
640

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sABkAAAAAAAAAAAAAAAAAWLEgAAwYAAAAAAAAFgB/gAAHgQAAAAADAzB3ge337MIFAisAyVzdACD+Kl1KjhJ2D0+7NidZrLkvZu0MSpuxxvO6ae42QOeCMAAhgAAQQARgAEMAACCAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[2-(diethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-1,3-benzothiazole-6-carboxamide;hydrochloride

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-(diethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-1,3-benzothiazole-6-carboxamide;hydrochloride

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[2-(diethylamino)ethyl]-<I>N</I>-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-1,3-benzothiazole-6-carboxamide;hydrochloride

> <PUBCHEM_IUPAC_NAME>
N-[2-(diethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-1,3-benzothiazole-6-carboxamide;hydrochloride

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[2-(diethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-1,3-benzothiazole-6-carboxamide;hydrochloride

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-(diethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-1,3-benzothiazole-6-carboxamide;hydrochloride

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H22N4O3S2.ClH/c1-3-25(4-2)7-8-26(21(27)14-5-6-15-19(9-14)30-12-23-15)22-24-16-10-17-18(29-13-28-17)11-20(16)31-22;/h5-6,9-12H,3-4,7-8,13H2,1-2H3;1H

> <PUBCHEM_IUPAC_INCHIKEY>
BWMCNEPFLTUMDD-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
490.0900106

> <PUBCHEM_MOLECULAR_FORMULA>
C22H23ClN4O3S2

> <PUBCHEM_MOLECULAR_WEIGHT>
491.0

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCN(CC)CCN(C1=NC2=CC3=C(C=C2S1)OCO3)C(=O)C4=CC5=C(C=C4)N=CS5.Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCN(CC)CCN(C1=NC2=CC3=C(C=C2S1)OCO3)C(=O)C4=CC5=C(C=C4)N=CS5.Cl

> <PUBCHEM_CACTVS_TPSA>
124

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
490.0900106

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  30  8
10  32  8
17  18  8
17  24  8
18  25  8
2  15  8
2  17  8
21  26  8
21  27  8
22  23  8
22  24  8
23  25  8
26  28  8
27  31  8
28  30  8
3  28  8
3  32  8
30  31  8
9  15  8
9  18  8

$$$$