39746699
  -OEChem-05092404442D

 44 47  0     0  0  0  0  0  0999 V2000
   11.2619   -3.0981    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    2.9028    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    1.2320    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    1.2933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619    0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    1.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    2.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    2.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -2.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -2.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2619   -1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7368   -0.0325    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7368    0.7646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1793   -0.7121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8695   -1.1106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3445    1.4441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6542    1.8426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7869    0.7646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7869   -0.0325    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6793   -1.5781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3695   -1.9766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8445    2.3101    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1542    2.7087    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4519   -2.7690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4519    0.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0719    0.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8819   -1.3660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.7181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.4781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.9081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.2881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 13  1  0  0  0  0
  2 16  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  5 13  2  0  0  0  0
  5 17  1  0  0  0  0
  6  8  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7  9  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 12  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 13  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 14 18  1  0  0  0  0
 14 37  1  0  0  0  0
 15 19  2  0  0  0  0
 15 38  1  0  0  0  0
 16 17  1  0  0  0  0
 16 21  2  0  0  0  0
 17 22  2  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
 19 39  1  0  0  0  0
 20 40  1  0  0  0  0
 21 23  1  0  0  0  0
 21 41  1  0  0  0  0
 22 24  1  0  0  0  0
 22 42  1  0  0  0  0
 23 24  2  0  0  0  0
 23 43  1  0  0  0  0
 24 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
39746699

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
402

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7AABEAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAFgB9AAAHAYAAAAADArBXiQwwbMIEAikAyRiRACD8KBhDzhImDw4ZpgIYKLhk5GUIAhggADoyAcQgAAOAAAAIAAAAQAAAABAAAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methyl]-1,3-benzothiazole

> <PUBCHEM_IUPAC_CAS_NAME>
2-[[4-[(3-chlorophenyl)methyl]-1-piperazinyl]methyl]-1,3-benzothiazole

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methyl]-1,3-benzothiazole

> <PUBCHEM_IUPAC_NAME>
2-[[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methyl]-1,3-benzothiazole

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methyl]-1,3-benzothiazole

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[[4-(3-chlorobenzyl)piperazino]methyl]-1,3-benzothiazole

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H20ClN3S/c20-16-5-3-4-15(12-16)13-22-8-10-23(11-9-22)14-19-21-17-6-1-2-7-18(17)24-19/h1-7,12H,8-11,13-14H2

> <PUBCHEM_IUPAC_INCHIKEY>
GJMAVFVZFOFXDQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.2

> <PUBCHEM_EXACT_MASS>
357.1066465

> <PUBCHEM_MOLECULAR_FORMULA>
C19H20ClN3S

> <PUBCHEM_MOLECULAR_WEIGHT>
357.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CN(CCN1CC2=CC(=CC=C2)Cl)CC3=NC4=CC=CC=C4S3

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CN(CCN1CC2=CC(=CC=C2)Cl)CC3=NC4=CC=CC=C4S3

> <PUBCHEM_CACTVS_TPSA>
47.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
357.1066465

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
12  14  8
12  15  8
14  18  8
15  19  8
16  17  8
16  21  8
17  22  8
18  20  8
19  20  8
2  13  8
2  16  8
21  23  8
22  24  8
23  24  8
5  13  8
5  17  8

$$$$