
 CHEMBL3289647

 48 50  0  0  0  0  0  0  0  0999 V2000
    1.9725   -0.4491    2.7506 C   0  0  0  0  0
    3.0849   -0.4175    1.7541 C   0  0  0  0  0
    3.8813    0.7023    1.5792 C   0  0  0  0  0
    4.8843    0.7939    0.6735 N   0  0  0  0  0
    5.1392   -0.2639   -0.1286 C   0  0  0  0  0
    4.3561   -1.4164   -0.0297 C   0  0  0  0  0
    3.3328   -1.4977    0.9167 C   0  0  0  0  0
    6.1534   -0.1677   -1.0988 N   0  0  0  0  0
    7.0809   -1.3127   -1.1516 C   0  0  0  0  0
    8.0849   -1.1462   -2.3163 C   0  0  0  0  0
    8.8512    0.1192   -2.3211 N   0  0  0  0  0
    7.8704    1.2345   -2.2537 C   0  0  0  0  0
    6.8346    1.1460   -1.1037 C   0  0  0  0  0
    9.8358    0.2245   -1.2319 C   0  0  0  0  0
   10.9550   -0.8286   -1.2701 C   0  0  0  0  0
   11.7459   -0.9010   -2.5768 C   0  0  0  0  0
   12.7960    0.5701   -2.8323 S   0  0  0  0  0
   13.6852    0.0174   -4.2734 C   0  0  0  0  0
   14.9129   -0.6391   -4.1263 C   0  0  0  0  0
   15.6166   -1.0715   -5.2517 C   0  0  0  0  0
   15.0920   -0.8392   -6.5180 C   0  0  0  0  0
   13.8769   -0.1828   -6.6797 C   0  0  0  0  0
   13.1712    0.2482   -5.5543 C   0  0  0  0  0
   15.7682   -1.2523   -7.5973 F   0  0  0  0  0
    2.0477    0.3814    3.4602 H   0  0  0  0  0
    2.0031   -1.3790    3.3282 H   0  0  0  0  0
    1.0073   -0.3781    2.2390 H   0  0  0  0  0
    3.7351    1.5980    2.1768 H   0  0  0  0  0
    4.5049   -2.2512   -0.7043 H   0  0  0  0  0
    2.7291   -2.3992    0.9778 H   0  0  0  0  0
    6.5476   -2.2523   -1.3288 H   0  0  0  0  0
    7.6184   -1.4108   -0.2002 H   0  0  0  0  0
    8.7568   -2.0101   -2.3495 H   0  0  0  0  0
    7.5239   -1.1929   -3.2603 H   0  0  0  0  0
    8.3969    2.1954   -2.1988 H   0  0  0  0  0
    7.3257    1.2540   -3.2072 H   0  0  0  0  0
    7.3401    1.3201   -0.1449 H   0  0  0  0  0
    6.1049    1.9518   -1.2557 H   0  0  0  0  0
    9.3516    0.1650   -0.2501 H   0  0  0  0  0
   10.3036    1.2157   -1.2761 H   0  0  0  0  0
   10.5262   -1.8181   -1.0704 H   0  0  0  0  0
   11.6416   -0.6403   -0.4341 H   0  0  0  0  0
   11.0804   -1.0298   -3.4363 H   0  0  0  0  0
   12.3995   -1.7797   -2.5341 H   0  0  0  0  0
   15.3284   -0.8163   -3.1372 H   0  0  0  0  0
   16.5686   -1.5823   -5.1489 H   0  0  0  0  0
   13.4882   -0.0082   -7.6779 H   0  0  0  0  0
   12.2231    0.7655   -5.6827 H   0  0  0  0  0
  1  2  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 28  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 29  1  0  0  0
  7 30  1  0  0  0
  8 13  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 31  1  0  0  0
  9 32  1  0  0  0
 10 11  1  0  0  0
 10 33  1  0  0  0
 10 34  1  0  0  0
 11 12  1  0  0  0
 11 14  1  0  0  0
 12 13  1  0  0  0
 12 35  1  0  0  0
 12 36  1  0  0  0
 13 37  1  0  0  0
 13 38  1  0  0  0
 14 15  1  0  0  0
 14 39  1  0  0  0
 14 40  1  0  0  0
 15 16  1  0  0  0
 15 41  1  0  0  0
 15 42  1  0  0  0
 16 17  1  0  0  0
 16 43  1  0  0  0
 16 44  1  0  0  0
 17 18  1  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 45  1  0  0  0
 20 21  2  0  0  0
 20 46  1  0  0  0
 21 22  1  0  0  0
 21 24  1  0  0  0
 22 23  2  0  0  0
 22 47  1  0  0  0
 23 48  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3289647

>  <PubChem CID>
90644062

>  <Formula>
C19H24FN3S

>  <Molecular Weight>
345.480000

>  <IUPAC Name>
1-[3-(4-fluorophenyl)sulfanylpropyl]-4-(5-methylpyridin-2-yl)piperazine

>  <XlogP>
4.1

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=CN=C(C=C1)N2CCN(CC2)CCCSC3=CC=C(C=C3)F

>  <Isomeric SMILES>
CC1=CN=C(C=C1)N2CCN(CC2)CCCSC3=CC=C(C=C3)F

>  <InChI Std. ID>
InChI=1S/C19H24FN3S/c1-16-3-8-19(21-15-16)23-12-10-22(11-13-23)9-2-14-24-18-6-4-17(20)5-7-18/h3-8,15H,2,9-14H2,1H3

>  <InChI Key>
FLNJSRMYQSEHEU-UHFFFAOYSA-N

