59227
  -OEChem-08092309012D

 47 49  0     1  0  0  0  0  0999 V2000
    2.6691    0.3321    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.6612   -2.6092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    0.4254    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    7.0468   -0.0746    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0468   -1.0746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9128    0.4254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9128   -1.5746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7788   -0.0746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7788   -1.0746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147   -0.0746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    1.4254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487    0.4254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147    1.9254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6728    0.4601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6728   -1.6093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5788   -0.0538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5788   -1.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827   -0.0746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147    2.9254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4782   -1.0691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -1.2770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.4110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468    0.5454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4362   -0.9669    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8347   -1.6572    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3113    0.9003    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5143    0.9003    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5143   -2.0496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3113   -2.0496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9162   -0.5496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7133   -0.5496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7913    1.3177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3928    2.0080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8472    0.9003    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0502    0.9003    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7042    2.0330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1027    1.3428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6656    1.0800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1146    0.2583    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1146   -1.4075    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9347    2.9254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147    3.5454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6947    2.9254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1945   -2.9254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9389   -1.4840    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2478   -1.8434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834   -0.3462    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 22  1  0  0  0  0
  2 15  1  0  0  0  0
  2 44  1  0  0  0  0
  4  3  1  6  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 23  1  0  0  0  0
  5  7  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6  8  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7  9  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8  9  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 12  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 13  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 18  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 19  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 16  2  0  0  0  0
 14 38  1  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
 16 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 20  2  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 20 21  1  0  0  0  0
 20 45  1  0  0  0  0
 21 22  2  0  0  0  0
 21 46  1  0  0  0  0
 22 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
59227

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
337

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6IABAAAAAAAAAAAAAAAAAASAAAAAwYAAAAAAAAADBwAAAHgQACAAADCzF2ASyB4MAAgiEAiBCAAADAIAgKBBIiBgOCIgIJiKikROEcAAkwBGomAeQ0LMOgAABAAAYAAAQAAKAADAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-2-[propyl-[2-(2-thienyl)ethyl]amino]tetralin-5-ol

> <PUBCHEM_IUPAC_CAS_NAME>
(6S)-6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-ol

> <PUBCHEM_IUPAC_NAME_MARKUP>
(6<I>S</I>)-6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-ol

> <PUBCHEM_IUPAC_NAME>
(6S)-6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(6S)-6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-[propyl-[2-(2-thienyl)ethyl]amino]tetralin-5-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H25NOS/c1-2-11-20(12-10-17-6-4-13-22-17)16-8-9-18-15(14-16)5-3-7-19(18)21/h3-7,13,16,21H,2,8-12,14H2,1H3/t16-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
KFQYTPMOWPVWEJ-INIZCTEOSA-N

> <PUBCHEM_XLOGP3_AA>
4.9

> <PUBCHEM_EXACT_MASS>
315.16568559

> <PUBCHEM_MOLECULAR_FORMULA>
C19H25NOS

> <PUBCHEM_MOLECULAR_WEIGHT>
315.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCN(CCC1=CC=CS1)C2CCC3=C(C2)C=CC=C3O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCN(CCC1=CC=CS1)[C@H]2CCC3=C(C2)C=CC=C3O

> <PUBCHEM_CACTVS_TPSA>
51.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
315.16568559

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
17

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
1  18  8
1  22  8
14  16  8
15  17  8
16  17  8
18  20  8
20  21  8
21  22  8
4  3  6
8  14  8
8  9  8
9  15  8

$$$$
