5354
  -OEChem-04262420152D

 58 58  0     1  0  0  0  0  0999 V2000
    3.7320   -5.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3301    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.1962    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    6.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -6.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422    1.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407    2.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    2.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535    1.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181    4.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196    3.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    0.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    1.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082    3.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067    4.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9841    5.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5856    4.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541   -1.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741   -0.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2742    4.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6728    5.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6822    6.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    7.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4422    6.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460   -6.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -7.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860   -6.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -4.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -4.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -5.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  0  0  0  0
  2  9  1  0  0  0  0
  2 46  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3 36  1  0  0  0  0
  4  9  1  0  0  0  0
  4 12  1  0  0  0  0
  4 24  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6  8  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7 10  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 13  1  0  0  0  0
  9 33  1  0  0  0  0
 10 11  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 14  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 18  1  0  0  0  0
 15 44  1  0  0  0  0
 16 19  2  0  0  0  0
 16 45  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 20  2  0  0  0  0
 18 50  1  0  0  0  0
 19 20  1  0  0  0  0
 19 51  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 52  1  0  0  0  0
 22 53  1  0  0  0  0
 22 54  1  0  0  0  0
 22 55  1  0  0  0  0
 23 56  1  0  0  0  0
 23 57  1  0  0  0  0
 23 58  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5354

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
277

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
12

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB6IABAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgQQCAAADDzl2AayAYLAAgiAAiBCAAACAAAgCBAIiJgICIgKNiKgkRGEcAAk0AG4mAeQwKAOEAAAAAAAAAAgAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(4-isopropylsulfanylphenyl)-2-(octylamino)propan-1-ol

> <PUBCHEM_IUPAC_CAS_NAME>
2-(octylamino)-1-[4-(propan-2-ylthio)phenyl]-1-propanol

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(octylamino)-1-(4-propan-2-ylsulfanylphenyl)propan-1-ol

> <PUBCHEM_IUPAC_NAME>
2-(octylamino)-1-(4-propan-2-ylsulfanylphenyl)propan-1-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(octylamino)-1-(4-propan-2-ylsulfanylphenyl)propan-1-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[4-(isopropylthio)phenyl]-2-(octylamino)propan-1-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H35NOS/c1-5-6-7-8-9-10-15-21-17(4)20(22)18-11-13-19(14-12-18)23-16(2)3/h11-14,16-17,20-22H,5-10,15H2,1-4H3

> <PUBCHEM_IUPAC_INCHIKEY>
BFCDFTHTSVTWOG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.8

> <PUBCHEM_EXACT_MASS>
337.24393591

> <PUBCHEM_MOLECULAR_FORMULA>
C20H35NOS

> <PUBCHEM_MOLECULAR_WEIGHT>
337.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCNC(C)C(C1=CC=C(C=C1)SC(C)C)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCNC(C)C(C1=CC=C(C=C1)SC(C)C)O

> <PUBCHEM_CACTVS_TPSA>
57.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
337.24393591

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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
13  16  8
15  18  8
16  19  8
18  20  8
19  20  8
9  2  3
4  12  3

$$$$