46907724
  -OEChem-04162417142D

 35 37  0     0  0  0  0  0  0999 V2000
    2.0000   -4.5424    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.6602   -0.3553    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8511    1.2324    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8511    4.2324    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0421   -0.3553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8511    3.2324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9851    2.7324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7172    2.7324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9851    1.7324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7172    1.7324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8511    0.2325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3511   -1.3064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3511   -1.3064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7634   -2.1154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7688   -2.0109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1701   -3.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1810   -2.8199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823   -3.8380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878   -3.7334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3881    3.5424    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7731    3.3151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3745    2.6248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3278    2.6248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9292    3.3151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3745    1.8401    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7731    1.1498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9292    1.1498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3278    1.8401    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3881    4.5424    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3142    4.5424    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7156   -1.8080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5167   -1.4445    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7867   -3.0938    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5644   -2.7551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8345   -4.4044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 11  1  0  0  0  0
  2 13  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  6  1  0  0  0  0
  4 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5 11  2  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 31  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 32  1  0  0  0  0
 16 18  2  0  0  0  0
 16 33  1  0  0  0  0
 17 19  2  0  0  0  0
 17 34  1  0  0  0  0
 18 19  1  0  0  0  0
 18 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
46907724

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
288

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzAABAEAAAAAAAAAAAAAAAAWAAAAA8QAAAAAAAAAABwAAAHARQAAABrCjFXgSxkZNIEAikAyRiZACC8KlhCjwJiLQ4JLiIIKKg2RGEIAhokAKIijcQgIAOAgAAAAAAAAAEAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[4-(4-bromophenyl)thiazol-2-yl]piperidin-4-amine

> <PUBCHEM_IUPAC_CAS_NAME>
1-[4-(4-bromophenyl)-2-thiazolyl]-4-piperidinamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]piperidin-4-amine

> <PUBCHEM_IUPAC_NAME>
1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]piperidin-4-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]piperidin-4-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[1-[4-(4-bromophenyl)thiazol-2-yl]-4-piperidyl]amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H16BrN3S/c15-11-3-1-10(2-4-11)13-9-19-14(17-13)18-7-5-12(16)6-8-18/h1-4,9,12H,5-8,16H2

> <PUBCHEM_IUPAC_INCHIKEY>
YAVRXSVTXRODNK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.4

> <PUBCHEM_EXACT_MASS>
337.02483

> <PUBCHEM_MOLECULAR_FORMULA>
C14H16BrN3S

> <PUBCHEM_MOLECULAR_WEIGHT>
338.27

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CN(CCC1N)C2=NC(=CS2)C3=CC=C(C=C3)Br

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CN(CCC1N)C2=NC(=CS2)C3=CC=C(C=C3)Br

> <PUBCHEM_CACTVS_TPSA>
70.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
337.02483

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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  13  8
14  15  8
14  16  8
15  17  8
16  18  8
17  19  8
18  19  8
2  11  8
2  13  8
5  11  8
5  12  8

$$$$