
 CHEMBL434692

 36 39  0  0  0  0  0  0  0  0999 V2000
   -0.0894   -1.7255   -2.3884 C   0  0  0  0  0
    0.1852   -0.2364   -2.0132 C   0  0  0  0  0
    1.1094   -0.3658   -0.8555 C   0  0  0  0  0
    1.1207   -1.6445   -0.3818 C   0  0  0  0  0
    0.2492   -2.5796   -1.1275 C   0  0  0  0  0
    2.1200   -1.8666    0.9313 S   0  0  0  0  0
    2.5749   -0.1898    0.9111 C   0  0  0  0  0
    2.0009    0.5028   -0.1606 C   0  0  0  0  0
    2.2292    1.8996   -0.5449 C   0  0  0  0  0
    1.3887    2.5321   -1.1808 O   0  0  0  0  0
    3.5460    2.5491   -0.2619 C   0  0  0  0  0
    4.7006    1.8097   -0.5638 C   0  0  0  0  0
    5.9578    2.3427   -0.3219 C   0  0  0  0  0
    6.0784    3.6332    0.1935 C   0  0  0  0  0
    4.9372    4.4315    0.4698 C   0  0  0  0  0
    5.0272    5.7581    0.9618 C   0  0  0  0  0
    3.8973    6.5333    1.2182 C   0  0  0  0  0
    2.6403    5.9999    1.0003 C   0  0  0  0  0
    2.5162    4.6931    0.5271 C   0  0  0  0  0
    3.6429    3.8814    0.2382 C   0  0  0  0  0
    7.8624    4.2401    0.4954 Br  0  0  0  0  0
    3.4014    0.2578    1.8838 N   0  0  0  0  0
   -1.1155   -1.8846   -2.7341 H   0  0  0  0  0
    0.5821   -2.0153   -3.2076 H   0  0  0  0  0
   -0.7428    0.2563   -1.7044 H   0  0  0  0  0
    0.6243    0.3084   -2.8535 H   0  0  0  0  0
    0.7519   -3.5095   -1.4067 H   0  0  0  0  0
   -0.6587   -2.8066   -0.5603 H   0  0  0  0  0
    4.6288    0.8055   -0.9777 H   0  0  0  0  0
    6.8388    1.7426   -0.5393 H   0  0  0  0  0
    5.9938    6.2213    1.1474 H   0  0  0  0  0
    4.0063    7.5516    1.5814 H   0  0  0  0  0
    1.7510    6.5971    1.1889 H   0  0  0  0  0
    1.5040    4.3229    0.3676 H   0  0  0  0  0
    3.5632   -0.3585    2.6767 H   0  0  0  0  0
    3.4091    1.2385    2.1464 H   0  0  0  0  0
  1  5  1  0  0  0
  1  2  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  2  3  1  0  0  0
  2 25  1  0  0  0
  2 26  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4  6  1  0  0  0
  5 27  1  0  0  0
  5 28  1  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  7 22  1  0  0  0
  8  9  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 12  2  0  0  0
 11 20  1  0  0  0
 12 13  1  0  0  0
 12 29  1  0  0  0
 13 14  2  0  0  0
 13 30  1  0  0  0
 14 15  1  0  0  0
 14 21  1  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 16 31  1  0  0  0
 17 18  2  0  0  0
 17 32  1  0  0  0
 18 19  1  0  0  0
 18 33  1  0  0  0
 19 20  2  0  0  0
 19 34  1  0  0  0
 22 35  1  0  0  0
 22 36  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL434692

>  <PubChem CID>
10292653

>  <Formula>
C18H14BrNOS

>  <Molecular Weight>
372.280000

>  <IUPAC Name>
(2-amino-5,6-dihydro-4H-cyclopenta[b]thiophen-3-yl)-(4-bromonaphthalen-1-yl)methanone

>  <XlogP>
5.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C1CC2=C(C1)SC(=C2C(=O)C3=CC=C(C4=CC=CC=C43)Br)N

>  <Isomeric SMILES>
C1CC2=C(C1)SC(=C2C(=O)C3=CC=C(C4=CC=CC=C43)Br)N

>  <InChI Std. ID>
InChI=1S/C18H14BrNOS/c19-14-9-8-12(10-4-1-2-5-11(10)14)17(21)16-13-6-3-7-15(13)22-18(16)20/h1-2,4-5,8-9H,3,6-7,20H2

>  <InChI Key>
ADDRIEYGNGIDID-UHFFFAOYSA-N

