
 CHEMBL362101

 49 51  0  0  0  0  0  0  0  0999 V2000
    0.8515    0.9275   -0.7067 C   0  0  0  0  0
   -0.6601    1.1279   -0.4367 C   0  0  0  0  0
   -1.3955   -0.1416   -0.6406 N   0  0  0  0  0
   -0.8142   -1.2859    0.0844 C   0  0  0  0  0
    0.7058   -1.4058   -0.2052 C   0  0  0  0  0
    1.4928   -0.1708    0.0558 N   0  0  0  0  0
    1.5846    0.1066    1.5017 C   0  0  0  0  0
    2.5805    1.2310    1.8171 C   0  0  0  0  0
    2.7139    1.4693    3.3233 C   0  0  0  0  0
    3.7014    2.6019    3.5995 C   0  0  0  0  0
    3.8756    2.8464    5.0125 N   0  0  0  0  0
    3.0127    3.6328    5.7467 C   0  0  0  0  0
    2.0215    4.1522    5.2364 O   0  0  0  0  0
    3.3490    3.7950    7.1569 C   0  0  0  0  0
    2.5592    4.3772    8.1346 C   0  0  0  0  0
    3.1839    4.3865    9.4184 C   0  0  0  0  0
    4.4331    3.8232    9.3584 C   0  0  0  0  0
    4.8491    3.2756    7.8113 S   0  0  0  0  0
    5.6864    3.6527   10.9766 I   0  0  0  0  0
   -2.7851    0.0199   -0.7687 C   0  0  0  0  0
   -3.7960   -0.3587    0.1505 C   0  0  0  0  0
   -5.1570   -0.1201   -0.1531 C   0  0  0  0  0
   -5.5299    0.4987   -1.3480 C   0  0  0  0  0
   -4.5564    0.8821   -2.2567 C   0  0  0  0  0
   -3.2138    0.6376   -1.9691 C   0  0  0  0  0
   -6.4492   -0.5579    0.9192 Cl  0  0  0  0  0
   -3.4251   -1.0389    1.7084 Cl  0  0  0  0  0
    0.9818    0.7042   -1.7749 H   0  0  0  0  0
    1.3798    1.8735   -0.5551 H   0  0  0  0  0
   -1.0136    1.9104   -1.1197 H   0  0  0  0  0
   -0.8244    1.4922    0.5841 H   0  0  0  0  0
   -0.9253   -1.1698    1.1645 H   0  0  0  0  0
   -1.3022   -2.2171   -0.2262 H   0  0  0  0  0
    1.1233   -2.2426    0.3681 H   0  0  0  0  0
    0.8419   -1.6754   -1.2616 H   0  0  0  0  0
    1.9404   -0.7988    2.0103 H   0  0  0  0  0
    0.6090    0.3477    1.9389 H   0  0  0  0  0
    2.2605    2.1691    1.3525 H   0  0  0  0  0
    3.5625    0.9782    1.3986 H   0  0  0  0  0
    3.0518    0.5521    3.8219 H   0  0  0  0  0
    1.7333    1.7163    3.7484 H   0  0  0  0  0
    3.3619    3.5283    3.1222 H   0  0  0  0  0
    4.6883    2.3543    3.1950 H   0  0  0  0  0
    4.6447    2.4016    5.4994 H   0  0  0  0  0
    1.5700    4.7754    7.9301 H   0  0  0  0  0
    2.7314    4.7905   10.3158 H   0  0  0  0  0
   -6.5765    0.6854   -1.5698 H   0  0  0  0  0
   -4.8355    1.3631   -3.1909 H   0  0  0  0  0
   -2.4700    0.9225   -2.7131 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  3  1  0  0  0
  2 30  1  0  0  0
  2 31  1  0  0  0
  3  4  1  0  0  0
  3 20  1  0  0  0
  4  5  1  0  0  0
  4 32  1  0  0  0
  4 33  1  0  0  0
  5  6  1  0  0  0
  5 34  1  0  0  0
  5 35  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 36  1  0  0  0
  7 37  1  0  0  0
  8  9  1  0  0  0
  8 38  1  0  0  0
  8 39  1  0  0  0
  9 10  1  0  0  0
  9 40  1  0  0  0
  9 41  1  0  0  0
 10 11  1  0  0  0
 10 42  1  0  0  0
 10 43  1  0  0  0
 11 12  1  0  0  0
 11 44  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 14 15  2  0  0  0
 14 18  1  0  0  0
 15 16  1  0  0  0
 15 45  1  0  0  0
 16 17  2  0  0  0
 16 46  1  0  0  0
 17 18  1  0  0  0
 17 19  1  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 27  1  0  0  0
 22 23  2  0  0  0
 22 26  1  0  0  0
 23 24  1  0  0  0
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 24 25  2  0  0  0
 24 48  1  0  0  0
 25 49  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL362101

>  <PubChem CID>
44393393

>  <Formula>
C19H22Cl2IN3OS

>  <Molecular Weight>
538.269000

>  <IUPAC Name>
N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-5-iodothiophene-2-carboxamide

>  <XlogP>
5.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1CN(CCN1CCCCNC(=O)C2=CC=C(S2)I)C3=C(C(=CC=C3)Cl)Cl

>  <Isomeric SMILES>
C1CN(CCN1CCCCNC(=O)C2=CC=C(S2)I)C3=C(C(=CC=C3)Cl)Cl

>  <InChI Std. ID>
InChI=1S/C19H22Cl2IN3OS/c20-14-4-3-5-15(18(14)21)25-12-10-24(11-13-25)9-2-1-8-23-19(26)16-6-7-17(22)27-16/h3-7H,1-2,8-13H2,(H,23,26)

>  <InChI Key>
CPTTYKNXUVQTGN-UHFFFAOYSA-N

