60854
 Wcorina  10100417263D 1   1.00000     0.00000 
CORINA evaluation license 3.40 0067  02.08.2006
 49 53  0     0  0  0  0  0  0999 V2000
    0.8933   -7.9365   -3.5562 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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    0.0021   -0.0041    0.0020 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7778   -3.5840   -1.1023 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9231    2.8576   -0.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
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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>
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>
412.11246

> <PUBCHEM_MOLECULAR_FORMULA>
C21H21ClN4OS

> <PUBCHEM_MOLECULAR_WEIGHT>
412.93564

> <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>
412.11246

> <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>
3

> <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

$$$$