
 CHEMBL3287821

 48 50  0  0  0  0  0  0  0  0999 V2000
    1.2732    0.9143   -0.2123 C   0  0  0  0  0
    2.6661    1.1871   -0.4695 N   0  0  0  0  0
    3.6589    0.5395    0.0580 C   0  0  0  0  0
    3.4699   -0.6453    0.9107 C   0  0  0  0  0
    2.5568   -1.6814    0.8279 C   0  0  0  0  0
    2.7108   -2.6395    1.8731 C   0  0  0  0  0
    3.7623   -2.3294    2.7040 C   0  0  0  0  0
    4.5532   -0.8938    2.2257 S   0  0  0  0  0
    4.9532    0.9591   -0.2254 N   0  0  0  0  0
    5.3832    2.2885   -0.4126 C   0  0  0  0  0
    4.6536    3.3975    0.0246 C   0  0  0  0  0
    5.0994    4.7149   -0.2019 C   0  0  0  0  0
    6.3011    4.9243   -0.9003 C   0  0  0  0  0
    7.0337    3.8221   -1.3445 C   0  0  0  0  0
    6.5809    2.5194   -1.0967 C   0  0  0  0  0
    6.6553    6.2319   -1.1047 O   0  0  0  0  0
    7.9079    6.4833   -1.7263 C   0  0  0  0  0
    4.2860    5.8674    0.3443 C   0  0  0  0  0
    4.8968    6.3727    1.9938 S   0  0  0  0  0
    3.7224    7.6978    2.4356 C   0  0  0  0  0
    3.7402    8.9094    1.4973 C   0  0  0  0  0
    2.3085    9.4260    1.5349 C   0  0  0  0  0
    1.4837    8.1509    1.5876 C   0  0  0  0  0
    2.2581    7.2476    2.5408 C   0  0  0  0  0
    0.6935    1.8152   -0.4445 H   0  0  0  0  0
    1.0676    0.6768    0.8347 H   0  0  0  0  0
    0.8996    0.1221   -0.8661 H   0  0  0  0  0
    1.8044   -1.7591    0.0546 H   0  0  0  0  0
    2.0866   -3.5149    2.0021 H   0  0  0  0  0
    4.1095   -2.8810    3.5674 H   0  0  0  0  0
    5.6923    0.3624    0.1267 H   0  0  0  0  0
    3.7262    3.2493    0.5747 H   0  0  0  0  0
    7.9603    3.9366   -1.8966 H   0  0  0  0  0
    7.1649    1.6825   -1.4705 H   0  0  0  0  0
    8.0562    7.5669   -1.7505 H   0  0  0  0  0
    7.9108    6.1239   -2.7610 H   0  0  0  0  0
    8.7330    6.0483   -1.1520 H   0  0  0  0  0
    3.2363    5.5645    0.4200 H   0  0  0  0  0
    4.3213    6.7045   -0.3583 H   0  0  0  0  0
    4.0375    8.0349    3.4310 H   0  0  0  0  0
    3.9967    8.6488    0.4666 H   0  0  0  0  0
    4.4519    9.6728    1.8284 H   0  0  0  0  0
    2.1441   10.0251    2.4383 H   0  0  0  0  0
    2.0665   10.0425    0.6646 H   0  0  0  0  0
    0.4599    8.3315    1.9286 H   0  0  0  0  0
    1.4357    7.6915    0.5932 H   0  0  0  0  0
    1.9048    7.4210    3.5656 H   0  0  0  0  0
    2.0836    6.1895    2.3237 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
  3  9  1  0  0  0
  3  4  1  0  0  0
  4  5  2  0  0  0
  4  8  1  0  0  0
  5  6  1  0  0  0
  5 28  1  0  0  0
  6  7  2  0  0  0
  6 29  1  0  0  0
  7  8  1  0  0  0
  7 30  1  0  0  0
  9 10  1  0  0  0
  9 31  1  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 11 32  1  0  0  0
 12 13  2  0  0  0
 12 18  1  0  0  0
 13 14  1  0  0  0
 13 16  1  0  0  0
 14 15  2  0  0  0
 14 33  1  0  0  0
 15 34  1  0  0  0
 16 17  1  0  0  0
 17 35  1  0  0  0
 17 36  1  0  0  0
 17 37  1  0  0  0
 18 19  1  0  0  0
 18 38  1  0  0  0
 18 39  1  0  0  0
 19 20  1  0  0  0
 20 24  1  0  0  0
 20 21  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 23  1  0  0  0
 22 43  1  0  0  0
 22 44  1  0  0  0
 23 24  1  0  0  0
 23 45  1  0  0  0
 23 46  1  0  0  0
 24 47  1  0  0  0
 24 48  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3287821

>  <PubChem CID>
90644585

>  <Formula>
C19H24N2OS2

>  <Molecular Weight>
360.534000

>  <IUPAC Name>
N-[3-(cyclopentylsulfanylmethyl)-4-methoxyphenyl]-N'-methylthiophene-2-carboximidamide

>  <XlogP>
4.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CN=C(C1=CC=CS1)NC2=CC(=C(C=C2)OC)CSC3CCCC3

>  <Isomeric SMILES>
CN=C(C1=CC=CS1)NC2=CC(=C(C=C2)OC)CSC3CCCC3

>  <InChI Std. ID>
InChI=1S/C19H24N2OS2/c1-20-19(18-8-5-11-23-18)21-15-9-10-17(22-2)14(12-15)13-24-16-6-3-4-7-16/h5,8-12,16H,3-4,6-7,13H2,1-2H3,(H,20,21)

>  <InChI Key>
HEWBOAJFYPRKLD-UHFFFAOYSA-N

