46907754
  -OEChem-05132406382D

 38 41  0     0  0  0  0  0  0999 V2000
    5.7172   -5.4077    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.0570   -1.2206    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.3672    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0570    3.9550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6750    3.9550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6750   -1.2206    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660    4.9061    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660    4.9061    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.3672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.8672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.8672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.8672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.8672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.3672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.6328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660   -2.1716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660   -2.1716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9538   -2.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9483   -2.8761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5471   -3.8942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5361   -3.6851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1349   -4.7032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1294   -4.5986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    2.6772    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    2.4498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    1.7596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426    1.7596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    2.4498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    0.2846    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    0.2846    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426    0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0016   -2.6732    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0016    5.4077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2005   -2.3097    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9305   -3.9590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1527   -3.6203    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8827   -5.2696    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 15  1  0  0  0  0
  2 17  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  3 15  1  0  0  0  0
  4  7  1  0  0  0  0
  4 14  2  0  0  0  0
  5  8  2  0  0  0  0
  5 14  1  0  0  0  0
  6 15  2  0  0  0  0
  6 16  1  0  0  0  0
  7  8  1  0  0  0  0
  7 34  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 24  1  0  0  0  0
 10 12  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 13  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 33  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 35  1  0  0  0  0
 20 22  2  0  0  0  0
 20 36  1  0  0  0  0
 21 23  2  0  0  0  0
 21 37  1  0  0  0  0
 22 23  1  0  0  0  0
 22 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
46907754

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
386

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzgABAEAAAAAAAAAAAAAAAAWLAAAA8QAAAAAAAAAAB8AAAHARYAAABrQjFXwSxkZcKEAimAyZiZACC8KthCjwdqDQ4JLiIIKKgmRGEIAhogAKIijcQgIAOAgAAAAAAAAAEAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-(4-bromophenyl)-2-[4-(2H-tetrazol-5-yl)-1-piperidyl]thiazole

> <PUBCHEM_IUPAC_CAS_NAME>
4-(4-bromophenyl)-2-[4-(2H-tetrazol-5-yl)-1-piperidinyl]thiazole

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-(4-bromophenyl)-2-[4-(2<I>H</I>-tetrazol-5-yl)piperidin-1-yl]-1,3-thiazole

> <PUBCHEM_IUPAC_NAME>
4-(4-bromophenyl)-2-[4-(2H-tetrazol-5-yl)piperidin-1-yl]-1,3-thiazole

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-(4-bromophenyl)-2-[4-(2H-1,2,3,4-tetrazol-5-yl)piperidin-1-yl]-1,3-thiazole

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-(4-bromophenyl)-2-[4-(2H-tetrazol-5-yl)piperidino]thiazole

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H15BrN6S/c16-12-3-1-10(2-4-12)13-9-23-15(17-13)22-7-5-11(6-8-22)14-18-20-21-19-14/h1-4,9,11H,5-8H2,(H,18,19,20,21)

> <PUBCHEM_IUPAC_INCHIKEY>
WEDXCRBPCLDIAQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.6

> <PUBCHEM_EXACT_MASS>
390.02623

> <PUBCHEM_MOLECULAR_FORMULA>
C15H15BrN6S

> <PUBCHEM_MOLECULAR_WEIGHT>
391.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CN(CCC1C2=NNN=N2)C3=NC(=CS3)C4=CC=C(C=C4)Br

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CN(CCC1C2=NNN=N2)C3=NC(=CS3)C4=CC=C(C=C4)Br

> <PUBCHEM_CACTVS_TPSA>
98.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
390.02623

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
16  17  8
18  19  8
18  20  8
19  21  8
2  15  8
2  17  8
20  22  8
21  23  8
22  23  8
4  14  8
4  7  8
5  14  8
5  8  8
6  15  8
6  16  8
7  8  8

$$$$