22100932
  -OEChem-05052417072D

 40 43  0     1  0  0  0  0  0999 V2000
   12.1279   -2.2320    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.2320    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.5443    0.4273    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.1279    1.2320    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    5.5443    2.0368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6279    2.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6279    2.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6279    0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1279    1.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1279    1.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6279    0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1279    1.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6279    0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1279   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6279    0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6279   -1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1279   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.2321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6279   -1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2105    2.3101    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5202    2.7087    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7356    2.7087    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0453    2.3101    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5202   -0.2446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2105    0.1540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7105    1.4441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0202    1.8426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3179   -0.1709    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5079   -0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9379    0.9030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3179   -1.9030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7479   -0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.8521    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.3879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.4221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 23  1  0  0  0  0
  3 12  1  0  0  0  0
  3 15  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  5 12  2  0  0  0  0
  5 14  1  0  0  0  0
  6  7  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 11  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 15  2  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 18  1  0  0  0  0
 16 34  1  0  0  0  0
 17 19  2  0  0  0  0
 17 35  1  0  0  0  0
 18 22  2  0  0  0  0
 18 36  1  0  0  0  0
 19 22  1  0  0  0  0
 19 37  1  0  0  0  0
 20 23  2  0  0  0  0
 20 38  1  0  0  0  0
 21 24  2  0  0  0  0
 21 39  1  0  0  0  0
 23 24  1  0  0  0  0
 24 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
22100932

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
464

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7AABGAAAAAAAAAAAAAAAAAWAAAAAwYIAAAAAAAFgB9AAAHAYAAAAADArBXiQwwbMIEAikAyRiRACD8KBhDzhImDw4ZpgIIKLhk5GEIAhggADoyAcQgAAOBAIAAAIAAQAIBAAABAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-chloro-2-[1-[(4-chlorophenyl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-1,3-benzothiazole

> <PUBCHEM_IUPAC_CAS_NAME>
5-chloro-2-[1-[(4-chlorophenyl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-1,3-benzothiazole

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-chloro-2-[1-[(4-chlorophenyl)methyl]-3,6-dihydro-2<I>H</I>-pyridin-4-yl]-1,3-benzothiazole

> <PUBCHEM_IUPAC_NAME>
5-chloro-2-[1-[(4-chlorophenyl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-1,3-benzothiazole

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-chloranyl-2-[1-[(4-chlorophenyl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-1,3-benzothiazole

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-chloro-2-[1-(4-chlorobenzyl)-3,6-dihydro-2H-pyridin-4-yl]-1,3-benzothiazole

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H16Cl2N2S/c20-15-3-1-13(2-4-15)12-23-9-7-14(8-10-23)19-22-17-11-16(21)5-6-18(17)24-19/h1-7,11H,8-10,12H2

> <PUBCHEM_IUPAC_INCHIKEY>
CAOZWYSSXXOCSD-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.4

> <PUBCHEM_EXACT_MASS>
374.0411251

> <PUBCHEM_MOLECULAR_FORMULA>
C19H16Cl2N2S

> <PUBCHEM_MOLECULAR_WEIGHT>
375.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CN(CC=C1C2=NC3=C(S2)C=CC(=C3)Cl)CC4=CC=C(C=C4)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CN(CC=C1C2=NC3=C(S2)C=CC(=C3)Cl)CC4=CC=C(C=C4)Cl

> <PUBCHEM_CACTVS_TPSA>
44.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
374.0411251

> <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>
13  16  8
13  17  8
14  15  8
14  20  8
15  21  8
16  18  8
17  19  8
18  22  8
19  22  8
20  23  8
21  24  8
23  24  8
3  12  8
3  15  8
5  12  8
5  14  8

$$$$