
 CHEMBL3287823

 44 46  0  0  0  0  0  0  0  0999 V2000
    3.1691   -1.2561    0.9481 C   0  0  0  0  0
    2.4069   -0.1179    0.5611 O   0  0  0  0  0
    3.1150    1.0211    0.2819 C   0  0  0  0  0
    2.4283    2.2381    0.4050 C   0  0  0  0  0
    3.1287    3.4399    0.1688 C   0  0  0  0  0
    4.4744    3.4577   -0.2311 C   0  0  0  0  0
    5.1216    2.2303   -0.3611 C   0  0  0  0  0
    4.4502    1.0243   -0.1256 C   0  0  0  0  0
    5.1278    4.7018   -0.3173 N   0  0  0  0  0
    6.4261    5.0415   -0.7563 C   0  0  0  0  0
    6.9172    6.2941   -0.3771 C   0  0  0  0  0
    8.2128    6.6680   -0.7263 C   0  0  0  0  0
    8.9966    5.7849   -1.4514 C   0  0  0  0  0
    8.4440    4.5641   -1.7929 C   0  0  0  0  0
    7.1919    4.1802   -1.4567 N   0  0  0  0  0
    0.9811    2.2959    0.8354 C   0  0  0  0  0
   -0.1220    3.0923   -0.3834 S   0  0  0  0  0
    0.0841    1.9606   -1.7998 C   0  0  0  0  0
   -0.4264    0.5456   -1.5307 C   0  0  0  0  0
   -0.7711    0.0318   -2.9189 C   0  0  0  0  0
   -1.4573    1.2254   -3.5594 C   0  0  0  0  0
   -0.7088    2.4468   -3.0254 C   0  0  0  0  0
    2.4745   -1.9989    1.3516 H   0  0  0  0  0
    3.8870   -1.0087    1.7378 H   0  0  0  0  0
    3.6692   -1.7029    0.0837 H   0  0  0  0  0
    2.6061    4.3837    0.3158 H   0  0  0  0  0
    6.1688    2.1828   -0.6425 H   0  0  0  0  0
    5.0060    0.1031   -0.2665 H   0  0  0  0  0
    4.4847    5.4670   -0.4805 H   0  0  0  0  0
    6.3032    6.9682    0.2111 H   0  0  0  0  0
    8.6052    7.6335   -0.4219 H   0  0  0  0  0
   10.0110    6.0359   -1.7370 H   0  0  0  0  0
    9.0126    3.8326   -2.3595 H   0  0  0  0  0
    0.9242    2.8777    1.7633 H   0  0  0  0  0
    0.5705    1.3116    1.0784 H   0  0  0  0  0
    1.1444    1.9306   -2.0755 H   0  0  0  0  0
   -1.3273    0.5487   -0.9045 H   0  0  0  0  0
    0.3216   -0.0888   -1.0489 H   0  0  0  0  0
    0.1426   -0.2235   -3.4689 H   0  0  0  0  0
   -1.4134   -0.8525   -2.8889 H   0  0  0  0  0
   -1.4448    1.1761   -4.6520 H   0  0  0  0  0
   -2.5047    1.2678   -3.2376 H   0  0  0  0  0
   -0.0133    2.8218   -3.7860 H   0  0  0  0  0
   -1.4160    3.2559   -2.8114 H   0  0  0  0  0
  1  2  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 16  1  0  0  0
  5  6  2  0  0  0
  5 26  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 27  1  0  0  0
  8 28  1  0  0  0
  9 10  1  0  0  0
  9 29  1  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 11 30  1  0  0  0
 12 13  2  0  0  0
 12 31  1  0  0  0
 13 14  1  0  0  0
 13 32  1  0  0  0
 14 15  2  0  0  0
 14 33  1  0  0  0
 16 17  1  0  0  0
 16 34  1  0  0  0
 16 35  1  0  0  0
 17 18  1  0  0  0
 18 22  1  0  0  0
 18 19  1  0  0  0
 18 36  1  0  0  0
 19 20  1  0  0  0
 19 37  1  0  0  0
 19 38  1  0  0  0
 20 21  1  0  0  0
 20 39  1  0  0  0
 20 40  1  0  0  0
 21 22  1  0  0  0
 21 41  1  0  0  0
 21 42  1  0  0  0
 22 43  1  0  0  0
 22 44  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3287823

>  <PubChem CID>
90644563

>  <Formula>
C18H22N2OS

>  <Molecular Weight>
314.447000

>  <IUPAC Name>
N-[3-(cyclopentylsulfanylmethyl)-4-methoxyphenyl]pyridin-2-amine

>  <XlogP>
4.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
COC1=C(C=C(C=C1)NC2=CC=CC=N2)CSC3CCCC3

>  <Isomeric SMILES>
COC1=C(C=C(C=C1)NC2=CC=CC=N2)CSC3CCCC3

>  <InChI Std. ID>
InChI=1S/C18H22N2OS/c1-21-17-10-9-15(20-18-8-4-5-11-19-18)12-14(17)13-22-16-6-2-3-7-16/h4-5,8-12,16H,2-3,6-7,13H2,1H3,(H,19,20)

>  <InChI Key>
SUHZGHAGDXLXKN-UHFFFAOYSA-N

