
 CHEMBL9649

 40 43  0  0  0  0  0  0  0  0999 V2000
    3.5145   -1.1882    1.8117 C   0  0  0  0  0
    4.5035   -0.0526    2.0714 C   0  0  0  0  0
    3.8514    1.1837    1.5693 N   0  0  0  0  0
    2.8381    0.7627    0.8712 C   0  0  0  0  0
    2.6272   -0.5884    0.8342 N   0  0  0  0  0
    1.9210    1.4642    0.1476 N   0  0  0  0  0
    1.8921    2.8593   -0.0446 C   0  0  0  0  0
    1.2923    3.3754   -1.2037 C   0  0  0  0  0
    1.2438    4.7543   -1.4418 C   0  0  0  0  0
    1.7717    5.6498   -0.5094 C   0  0  0  0  0
    2.3480    5.1495    0.6580 C   0  0  0  0  0
    2.3992    3.7696    0.8882 C   0  0  0  0  0
    1.7562    7.4092   -0.7988 S   0  0  0  0  0
    0.0100    7.7277   -0.9748 C   0  0  0  0  0
   -0.8858    7.4373    0.0600 C   0  0  0  0  0
   -2.2435    7.7122   -0.0955 C   0  0  0  0  0
   -2.7183    8.2550   -1.2935 C   0  0  0  0  0
   -1.8284    8.5677   -2.3178 C   0  0  0  0  0
   -0.4653    8.3071   -2.1575 C   0  0  0  0  0
   -4.0438    8.5173   -1.5273 O   0  0  0  0  0
   -4.8820    7.8645   -0.5669 C   0  0  0  0  0
   -4.3346    8.0510    0.8384 C   0  0  0  0  0
   -3.0571    7.4176    0.9692 O   0  0  0  0  0
    4.0035   -2.0875    1.4270 H   0  0  0  0  0
    2.9607   -1.4382    2.7231 H   0  0  0  0  0
    5.4379   -0.2096    1.5211 H   0  0  0  0  0
    4.7369    0.0384    3.1353 H   0  0  0  0  0
    1.6548   -0.8527    0.9350 H   0  0  0  0  0
    1.5415    0.9401   -0.6277 H   0  0  0  0  0
    0.8733    2.7071   -1.9516 H   0  0  0  0  0
    0.7962    5.1168   -2.3637 H   0  0  0  0  0
    2.7666    5.8223    1.4022 H   0  0  0  0  0
    2.8459    3.4182    1.8151 H   0  0  0  0  0
   -0.5335    7.0076    0.9940 H   0  0  0  0  0
   -2.1943    9.0064   -3.2419 H   0  0  0  0  0
    0.2208    8.5541   -2.9644 H   0  0  0  0  0
   -5.8810    8.3045   -0.6455 H   0  0  0  0  0
   -4.9540    6.8024   -0.8320 H   0  0  0  0  0
   -5.0076    7.5944    1.5709 H   0  0  0  0  0
   -4.2252    9.1133    1.0900 H   0  0  0  0  0
  1  5  1  0  0  0
  1  2  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  2  3  1  0  0  0
  2 26  1  0  0  0
  2 27  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  4  6  1  0  0  0
  5 28  1  0  0  0
  6  7  1  0  0  0
  6 29  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 30  1  0  0  0
  9 10  2  0  0  0
  9 31  1  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
 11 12  2  0  0  0
 11 32  1  0  0  0
 12 33  1  0  0  0
 13 14  1  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 34  1  0  0  0
 16 23  1  0  0  0
 16 17  2  0  0  0
 17 18  1  0  0  0
 17 20  1  0  0  0
 18 19  2  0  0  0
 18 35  1  0  0  0
 19 36  1  0  0  0
 20 21  1  0  0  0
 21 22  1  0  0  0
 21 37  1  0  0  0
 21 38  1  0  0  0
 22 23  1  0  0  0
 22 39  1  0  0  0
 22 40  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL9649

>  <PubChem CID>
11267409

>  <Formula>
C17H17N3O2S

>  <Molecular Weight>
327.402000

>  <IUPAC Name>
N-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)phenyl]-4,5-dihydro-1H-imidazol-2-amine

>  <XlogP>
2.4

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1CN=C(N1)NC2=CC=C(C=C2)SC3=CC4=C(C=C3)OCCO4

>  <Isomeric SMILES>
C1CN=C(N1)NC2=CC=C(C=C2)SC3=CC4=C(C=C3)OCCO4

>  <InChI Std. ID>
InChI=1S/C17H17N3O2S/c1-3-13(4-2-12(1)20-17-18-7-8-19-17)23-14-5-6-15-16(11-14)22-10-9-21-15/h1-6,11H,7-10H2,(H2,18,19,20)

>  <InChI Key>
AWTBKMBUUHOYAF-UHFFFAOYSA-N

