4962435
  -OEChem-06192423182D

 33 34  0     0  0  0  0  0  0999 V2000
    2.0000   -3.6012    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8147    3.6012    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.6012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.8988    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.1012    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6456    1.9920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.8988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8366    3.3933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147    2.7352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3092    2.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    0.9814    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    0.2911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426    0.2911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    0.9814    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -0.4936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -1.1838    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -1.1838    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -0.4936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    2.4814    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    1.7911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -2.0186    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -2.7089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3758    3.8082    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2444    2.0141    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9258    2.5659    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3741    3.2473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3 12  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 16  2  0  0  0  0
  7  9  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 10  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 13  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 17  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4962435

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
271

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzIABEAAAAAAAAAAAAAAAAAWAAAAAsAAAAAAAAAAABgAAAHgYAAAAACAvF1kSigRMIEAisAQVyVACA8KBBCjgAABQYJABAQAAgAQBUAAgABgCgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-chloro-1-[4-[(2-methylthiazol-4-yl)methyl]piperazin-1-yl]ethanone

> <PUBCHEM_IUPAC_CAS_NAME>
2-chloro-1-[4-[(2-methyl-4-thiazolyl)methyl]-1-piperazinyl]ethanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-chloro-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]ethanone

> <PUBCHEM_IUPAC_NAME>
2-chloro-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]ethanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-chloranyl-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]ethanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-chloro-1-[4-[(2-methylthiazol-4-yl)methyl]piperazino]ethanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H16ClN3OS/c1-9-13-10(8-17-9)7-14-2-4-15(5-3-14)11(16)6-12/h8H,2-7H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
VHSRJGNTRGGGTA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.1

> <PUBCHEM_EXACT_MASS>
273.0702610

> <PUBCHEM_MOLECULAR_FORMULA>
C11H16ClN3OS

> <PUBCHEM_MOLECULAR_WEIGHT>
273.78

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=NC(=CS1)CN2CCN(CC2)C(=O)CCl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=NC(=CS1)CN2CCN(CC2)C(=O)CCl

> <PUBCHEM_CACTVS_TPSA>
64.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
273.0702610

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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  15  8
2  15  8
2  16  8
6  13  8
6  16  8

$$$$
