
 suloctidil

 58 58  0  0  0  0  0  0  0  0999 V2000
    1.1407   -0.0526   -2.1162 C   0  0  0  0  0
    2.6064   -0.0704   -1.7121 C   0  0  0  0  0
    3.2102    1.3337   -1.7304 C   0  0  0  0  0
    4.6875    1.3102   -1.3331 C   0  0  0  0  0
    5.2842    2.7186   -1.3283 C   0  0  0  0  0
    6.7679    2.6973   -0.9540 C   0  0  0  0  0
    7.3512    4.1118   -0.9261 C   0  0  0  0  0
    8.8496    4.0971   -0.6058 C   0  0  0  0  0
    9.3458    5.4747   -0.5958 N   0  0  0  0  0
   10.7868    5.5908   -0.2767 C   0  0  0  0  0
   11.6383    5.0807   -1.4489 C   0  0  0  0  0
   11.1816    7.0755    0.0650 C   0  0  0  0  0
   10.5137    7.5825    1.3340 C   0  0  0  0  0
   11.0211    7.2704    2.6040 C   0  0  0  0  0
   10.3613    7.6933    3.7589 C   0  0  0  0  0
    9.1656    8.4077    3.6692 C   0  0  0  0  0
    8.6646    8.7498    2.4126 C   0  0  0  0  0
    9.3369    8.3458    1.2543 C   0  0  0  0  0
    8.3042    8.8714    5.1562 S   0  0  0  0  0
    7.1631    7.4397    5.3338 C   0  0  0  0  0
    7.9167    6.1379    5.6000 C   0  0  0  0  0
    6.2080    7.7351    6.4887 C   0  0  0  0  0
   12.5975    7.2363    0.2054 O   0  0  0  0  0
    0.7280   -1.0660   -2.0902 H   0  0  0  0  0
    1.0184    0.3379   -3.1315 H   0  0  0  0  0
    0.5531    0.5710   -1.4348 H   0  0  0  0  0
    3.1600   -0.7236   -2.3967 H   0  0  0  0  0
    2.6970   -0.5011   -0.7081 H   0  0  0  0  0
    2.6539    1.9811   -1.0416 H   0  0  0  0  0
    3.1069    1.7652   -2.7335 H   0  0  0  0  0
    5.2452    0.6761   -2.0329 H   0  0  0  0  0
    4.7937    0.8641   -0.3368 H   0  0  0  0  0
    4.7342    3.3471   -0.6173 H   0  0  0  0  0
    5.1637    3.1716   -2.3200 H   0  0  0  0  0
    7.3189    2.0849   -1.6780 H   0  0  0  0  0
    6.8946    2.2293    0.0296 H   0  0  0  0  0
    6.8146    4.7102   -0.1787 H   0  0  0  0  0
    7.1888    4.5916   -1.9000 H   0  0  0  0  0
    9.3626    3.4993   -1.3650 H   0  0  0  0  0
    9.0135    3.6275    0.3710 H   0  0  0  0  0
    8.8105    5.9961    0.1008 H   0  0  0  0  0
   11.0168    4.9719    0.6014 H   0  0  0  0  0
   11.4395    5.6535   -2.3611 H   0  0  0  0  0
   11.4488    4.0243   -1.6616 H   0  0  0  0  0
   12.7075    5.1607   -1.2276 H   0  0  0  0  0
   10.8959    7.7245   -0.7726 H   0  0  0  0  0
   11.9371    6.6962    2.7113 H   0  0  0  0  0
   10.7792    7.4431    4.7311 H   0  0  0  0  0
    7.7499    9.3313    2.3227 H   0  0  0  0  0
    8.9269    8.6195    0.2831 H   0  0  0  0  0
    6.5786    7.3416    4.4121 H   0  0  0  0  0
    8.6007    6.2279    6.4512 H   0  0  0  0  0
    8.4913    5.8173    4.7257 H   0  0  0  0  0
    7.2147    5.3269    5.8242 H   0  0  0  0  0
    6.7420    7.8505    7.4391 H   0  0  0  0  0
    5.4939    6.9130    6.6125 H   0  0  0  0  0
    5.6263    8.6450    6.3055 H   0  0  0  0  0
   12.9395    6.4601    0.6763 H   0  0  0  0  0
  1  2  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  2  3  1  0  0  0
  2 27  1  0  0  0
  2 28  1  0  0  0
  3  4  1  0  0  0
  3 29  1  0  0  0
  3 30  1  0  0  0
  4  5  1  0  0  0
  4 31  1  0  0  0
  4 32  1  0  0  0
  5  6  1  0  0  0
  5 33  1  0  0  0
  5 34  1  0  0  0
  6  7  1  0  0  0
  6 35  1  0  0  0
  6 36  1  0  0  0
  7  8  1  0  0  0
  7 37  1  0  0  0
  7 38  1  0  0  0
  8  9  1  0  0  0
  8 39  1  0  0  0
  8 40  1  0  0  0
  9 10  1  0  0  0
  9 41  1  0  0  0
 10 12  1  0  0  0
 10 11  1  0  0  0
 10 42  1  0  0  0
 11 43  1  0  0  0
 11 44  1  0  0  0
 11 45  1  0  0  0
 12 23  1  0  0  0
 12 13  1  0  0  0
 12 46  1  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 14 47  1  0  0  0
 15 16  2  0  0  0
 15 48  1  0  0  0
 16 17  1  0  0  0
 16 19  1  0  0  0
 17 18  2  0  0  0
 17 49  1  0  0  0
 18 50  1  0  0  0
 19 20  1  0  0  0
 20 22  1  0  0  0
 20 21  1  0  0  0
 20 51  1  0  0  0
 21 52  1  0  0  0
 21 53  1  0  0  0
 21 54  1  0  0  0
 22 55  1  0  0  0
 22 56  1  0  0  0
 22 57  1  0  0  0
 23 58  1  0  0  0
M  END

>  <Chemical Name>
suloctidil

>  <PubChem CID>
657255

>  <Formula>
C20H35NOS

>  <Molecular Weight>
337.566000

>  <IUPAC Name>
(1S,2R)-2-(octylamino)-1-(4-propan-2-ylsulfanylphenyl)propan-1-ol

>  <XlogP>
5.8

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CCCCCCCCNC(C)C(C1=CC=C(C=C1)SC(C)C)O

>  <Isomeric SMILES>
CCCCCCCCN[C@H](C)[C@H](C1=CC=C(C=C1)SC(C)C)O

>  <InChI Std. ID>
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/t17-,20-/m1/s1

>  <InChI Key>
BFCDFTHTSVTWOG-YLJYHZDGSA-N

