60854
  -OEChem-05142404292D

 49 53  0     0  0  0  0  0  0999 V2000
    7.0390   -3.7478    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.5840    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.1669   -2.7478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1730   -0.2479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4409    0.7521    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6671    0.8470    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5833   -3.5526    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3069   -0.7479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1730    0.7521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4409   -0.2479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3069    1.2522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0390   -0.7479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5749    1.2522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9050   -2.2478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4718    2.2409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6370   -2.2478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7710   -1.7478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6370   -3.2478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9050   -3.2478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5833   -1.9431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4933    2.4471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7710   -3.7478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1669   -2.7478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1397    2.9852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1827    3.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8290    3.9357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8505    4.1419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9084   -1.2228    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7054   -1.2228    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7835    0.6445    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3850    1.3348    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8303   -0.1402    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2288   -0.8305    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7054    1.7271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9084    1.7271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6496   -0.8555    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2510   -0.1652    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4284   -1.6402    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8269   -2.3305    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7710   -1.1278    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1207   -1.6339    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3322   -1.3762    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7710   -4.3678    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7759   -4.1419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7463    2.8573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5760    3.5255    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2431    4.3972    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6579    4.7312    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2  6  1  0  0  0  0
  2 22  1  0  0  0  0
  3 24  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 12  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 14  1  0  0  0  0
  6 14  2  0  0  0  0
  7 19  1  0  0  0  0
  7 24  1  0  0  0  0
  7 45  1  0  0  0  0
  8 10  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 11  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 13  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 15  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 16  1  0  0  0  0
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 16 22  1  0  0  0  0
 16 25  2  0  0  0  0
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 17 19  1  0  0  0  0
 17 21  1  0  0  0  0
 18 41  1  0  0  0  0
 19 23  2  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
 22 26  2  0  0  0  0
 23 44  1  0  0  0  0
 25 27  1  0  0  0  0
 25 46  1  0  0  0  0
 26 28  1  0  0  0  0
 26 47  1  0  0  0  0
 27 28  2  0  0  0  0
 27 48  1  0  0  0  0
 28 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60854

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
573

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oABEAAAAAAAAAAAAAAAAAWLAAAA8YIAAAAAAAFgB9AAAHgYQQAAADArB2iQx8dPAAACsAidycACDABAhBwBJmDkoZpiIYLLBn5GUIAxglALIyAcciMCODAACAAIHAAAYAAQABA4AAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-indolin-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
5-[2-[4-(1,2-benzothiazol-3-yl)-1-piperazinyl]ethyl]-6-chloro-1,3-dihydroindol-2-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-1,3-dihydroindol-2-one

> <PUBCHEM_IUPAC_NAME>
5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-1,3-dihydroindol-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloranyl-1,3-dihydroindol-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-[2-[4-(1,2-benzothiazol-3-yl)piperazino]ethyl]-6-chloro-oxindole

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H21ClN4OS/c22-17-13-18-15(12-20(27)23-18)11-14(17)5-6-25-7-9-26(10-8-25)21-16-3-1-2-4-19(16)28-24-21/h1-4,11,13H,5-10,12H2,(H,23,27)

> <PUBCHEM_IUPAC_INCHIKEY>
MVWVFYHBGMAFLY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4

> <PUBCHEM_EXACT_MASS>
412.1124602

> <PUBCHEM_MOLECULAR_FORMULA>
C21H21ClN4OS

> <PUBCHEM_MOLECULAR_WEIGHT>
412.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CN(CCN1CCC2=C(C=C3C(=C2)CC(=O)N3)Cl)C4=NSC5=CC=CC=C54

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CN(CCN1CCC2=C(C=C3C(=C2)CC(=O)N3)Cl)C4=NSC5=CC=CC=C54

> <PUBCHEM_CACTVS_TPSA>
76.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
412.1124602

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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  16  8
15  18  8
15  20  8
16  22  8
16  25  8
17  18  8
17  19  8
19  23  8
2  22  8
2  6  8
20  23  8
22  26  8
25  27  8
26  28  8
27  28  8
6  14  8

$$$$