
 CHEMBL1290805

 47 50  0  0  0  0  0  0  0  0999 V2000
    1.2349   -0.0230    0.1254 C   0  0  0  0  0
    2.5696    0.2331    0.7370 C   0  0  0  0  0
    3.1377   -0.5913    1.6950 C   0  0  0  0  0
    4.6815   -0.0695    2.2177 S   0  0  0  0  0
    4.6453    1.2805    1.1771 C   0  0  0  0  0
    3.4616    1.3154    0.4567 C   0  0  0  0  0
    3.3296    2.4066   -0.4396 N   0  0  0  0  0
    2.3195    2.7784   -1.2877 C   0  0  0  0  0
    2.7053    3.9330   -1.9391 C   0  0  0  0  0
    3.9964    4.2749   -1.4700 C   0  0  0  0  0
    4.3596    3.3198   -0.5430 C   0  0  0  0  0
    5.5340    3.1317    0.2711 C   0  0  0  0  0
    5.6917    2.1595    1.1182 N   0  0  0  0  0
    6.4578    4.0977    0.0409 O   0  0  0  0  0
    7.6804    4.0444    0.7977 C   0  0  0  0  0
    8.8074    4.6624   -0.0468 C   0  0  0  0  0
    8.5080    6.1107   -0.4708 C   0  0  0  0  0
    8.7092    7.1121    0.6711 C   0  0  0  0  0
   10.0307    7.0225    1.3146 N   0  0  0  0  0
   10.2738    5.6500    1.7860 C   0  0  0  0  0
   10.1521    4.5882    0.6891 C   0  0  0  0  0
   11.0903    7.5456    0.4402 C   0  0  0  0  0
   12.4093    7.6637    1.1458 C   0  0  0  0  0
   13.5273    7.0497    0.7321 C   0  0  0  0  0
   15.3115    7.2103    1.7105 I   0  0  0  0  0
    0.7930   -0.9502    0.5070 H   0  0  0  0  0
    1.3222   -0.1247   -0.9611 H   0  0  0  0  0
    0.5429    0.7929    0.3568 H   0  0  0  0  0
    2.7180   -1.4927    2.1212 H   0  0  0  0  0
    1.4054    2.2118   -1.3701 H   0  0  0  0  0
    2.1168    4.4711   -2.6718 H   0  0  0  0  0
    4.5964    5.1259   -1.7698 H   0  0  0  0  0
    7.9503    3.0106    1.0427 H   0  0  0  0  0
    7.5215    4.5957    1.7298 H   0  0  0  0  0
    8.8789    4.0644   -0.9659 H   0  0  0  0  0
    7.4870    6.2022   -0.8593 H   0  0  0  0  0
    9.1666    6.3752   -1.3077 H   0  0  0  0  0
    8.5388    8.1302    0.2998 H   0  0  0  0  0
    7.9375    6.9533    1.4344 H   0  0  0  0  0
   11.2535    5.5678    2.2689 H   0  0  0  0  0
    9.5551    5.4305    2.5852 H   0  0  0  0  0
   10.9648    4.7143   -0.0359 H   0  0  0  0  0
   10.2906    3.5939    1.1286 H   0  0  0  0  0
   10.8196    8.5609    0.1228 H   0  0  0  0  0
   11.1959    6.9556   -0.4767 H   0  0  0  0  0
   12.4183    8.2898    2.0352 H   0  0  0  0  0
   13.5217    6.4200   -0.1509 H   0  0  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  3  2  0  0  0
  2  6  1  0  0  0
  3  4  1  0  0  0
  3 29  1  0  0  0
  4  5  1  0  0  0
  5 13  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  7 11  1  0  0  0
  7  8  1  0  0  0
  8  9  2  0  0  0
  8 30  1  0  0  0
  9 10  1  0  0  0
  9 31  1  0  0  0
 10 11  2  0  0  0
 10 32  1  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 12 14  1  0  0  0
 14 15  1  0  0  0
 15 16  1  0  0  0
 15 33  1  0  0  0
 15 34  1  0  0  0
 16 21  1  0  0  0
 16 17  1  0  0  0
 16 35  1  0  0  0
 17 18  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
 19 22  1  0  0  0
 20 21  1  0  0  0
 20 40  1  0  0  0
 20 41  1  0  0  0
 21 42  1  0  0  0
 21 43  1  0  0  0
 22 23  1  0  0  0
 22 44  1  0  0  0
 22 45  1  0  0  0
 23 24  2  0  0  0
 23 46  1  0  0  0
 24 25  1  0  0  0
 24 47  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1290805

>  <PubChem CID>
49845575

>  <Formula>
C19H22IN3OS

>  <Molecular Weight>
467.369000

>  <IUPAC Name>


>  <XlogP>
5.5

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1=CSC2=C1N3C=CC=C3C(=N2)OCC4CCN(CC4)CC=CI

>  <Isomeric SMILES>
CC1=CSC2=C1N3C=CC=C3C(=N2)OCC4CCN(CC4)C/C=C/I

>  <InChI Std. ID>
InChI=1S/C19H22IN3OS/c1-14-13-25-19-17(14)23-9-2-4-16(23)18(21-19)24-12-15-5-10-22(11-6-15)8-3-7-20/h2-4,7,9,13,15H,5-6,8,10-12H2,1H3/b7-3+

>  <InChI Key>
AVLHCMOYQQLHGG-XVNBXDOJSA-N

