16191481
  -OEChem-05112420212D

 48 49  0     1  0  0  0  0  0999 V2000
    7.7806    1.9920    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.1012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.1012    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    6.0010    0.8988    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    5.1350   -0.6012    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1350    0.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.8988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -3.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -2.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9716    3.3933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4497    2.7352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9497    3.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4443    2.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.2212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9230    0.9814    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5244    0.2911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0791   -1.1838    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4776   -0.4936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4776    0.2911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0791    0.9814    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3905   -1.9936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7890   -2.6838    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705   -1.5762    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675   -1.5762    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.9112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7890    2.4814    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3905    1.7911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015   -0.1263    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044   -0.1263    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2471   -3.6012    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -4.2212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4871   -3.6012    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0431   -2.6382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700   -1.7912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4231   -1.5643    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5108    3.8082    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.7912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2019    4.1676    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3794    2.0141    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0609    2.5659    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5091    3.2473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 18  1  0  0  0  0
  2 13  1  0  0  0  0
  2 44  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 21  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  8  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 13  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 32  1  0  0  0  0
 12 16  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 17  2  0  0  0  0
 17 19  1  0  0  0  0
 17 43  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16191481

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
288

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IABAAAAAAAAAAAAAAAAAASAAAAAsAAAAAAAAAAABgAAAHgQACAAADSjh0AYyAYMAAgiEACBCAACDAIAgCBBIiBgIBIgIcCKgkRGUQAhmgACoiAcwAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[1-isobutyl-4-[(5-methyl-2-thienyl)methyl]piperazin-2-yl]ethanol

> <PUBCHEM_IUPAC_CAS_NAME>
2-[1-(2-methylpropyl)-4-[(5-methyl-2-thiophenyl)methyl]-2-piperazinyl]ethanol

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[1-(2-methylpropyl)-4-[(5-methylthiophen-2-yl)methyl]piperazin-2-yl]ethanol

> <PUBCHEM_IUPAC_NAME>
2-[1-(2-methylpropyl)-4-[(5-methylthiophen-2-yl)methyl]piperazin-2-yl]ethanol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[1-(2-methylpropyl)-4-[(5-methylthiophen-2-yl)methyl]piperazin-2-yl]ethanol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[1-isobutyl-4-[(5-methyl-2-thienyl)methyl]piperazin-2-yl]ethanol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H28N2OS/c1-13(2)10-18-8-7-17(11-15(18)6-9-19)12-16-5-4-14(3)20-16/h4-5,13,15,19H,6-12H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
ZEMAHOYXOAHHGN-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.8

> <PUBCHEM_EXACT_MASS>
296.19223469

> <PUBCHEM_MOLECULAR_FORMULA>
C16H28N2OS

> <PUBCHEM_MOLECULAR_WEIGHT>
296.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=C(S1)CN2CCN(C(C2)CCO)CC(C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=C(S1)CN2CCN(C(C2)CCO)CC(C)C

> <PUBCHEM_CACTVS_TPSA>
55

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
296.19223469

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
1  16  8
1  18  8
16  17  8
17  19  8
18  19  8
5  10  3

$$$$