
 CHEMBL73349

 48 49  0  0  0  0  0  0  0  0999 V2000
    1.3993   -0.1776    1.7150 C   0  0  0  0  0
    2.3994   -0.2859    0.6516 N   0  0  0  0  0
    3.3380   -1.4508    0.7018 C   0  0  0  0  0
    4.2222   -1.4456    1.9747 C   0  0  0  0  0
    5.1106   -0.2082    2.0536 C   0  0  0  0  0
    6.2241   -0.2193    3.4961 S   0  0  0  0  0
    5.0089    0.0153    4.8128 C   0  0  0  0  0
    2.5527   -2.7952    0.5718 C   0  0  0  0  0
    3.3757   -4.0073    0.5332 N   0  0  0  0  0
    2.5605   -5.2348    0.6103 C   0  0  0  0  0
    3.1981   -6.1777   -0.3470 C   0  0  0  0  0
    4.1361   -5.5513   -1.0604 C   0  0  0  0  0
    4.2295   -4.1205   -0.6619 C   0  0  0  0  0
    2.3888    0.7125   -0.3244 C   0  0  0  0  0
    1.5828    1.6488   -0.2815 O   0  0  0  0  0
    3.3966    0.6784   -1.4663 C   0  0  0  0  0
    4.7489    1.2682   -1.1246 C   0  0  0  0  0
    5.9126    0.6890   -1.6527 C   0  0  0  0  0
    7.1719    1.2040   -1.3298 C   0  0  0  0  0
    7.2723    2.3105   -0.4869 C   0  0  0  0  0
    6.1266    2.9217    0.0098 C   0  0  0  0  0
    4.8677    2.4126   -0.3220 C   0  0  0  0  0
    8.9751    2.9804   -0.0180 Br  0  0  0  0  0
    0.7403    0.6859    1.5887 H   0  0  0  0  0
    1.9035   -0.0734    2.6784 H   0  0  0  0  0
    0.7683   -1.0691    1.7195 H   0  0  0  0  0
    4.0142   -1.3873   -0.1527 H   0  0  0  0  0
    4.8669   -2.3333    1.9666 H   0  0  0  0  0
    3.5904   -1.5273    2.8653 H   0  0  0  0  0
    4.5205    0.7115    2.0775 H   0  0  0  0  0
    5.7571   -0.1749    1.1737 H   0  0  0  0  0
    5.5299    0.3016    5.7303 H   0  0  0  0  0
    4.4694   -0.9155    4.9994 H   0  0  0  0  0
    4.3021    0.8086    4.5550 H   0  0  0  0  0
    1.9025   -2.7461   -0.3121 H   0  0  0  0  0
    1.8894   -2.8844    1.4413 H   0  0  0  0  0
    1.5153   -5.0754    0.3173 H   0  0  0  0  0
    2.5865   -5.6345    1.6290 H   0  0  0  0  0
    2.9181   -7.2139   -0.4536 H   0  0  0  0  0
    4.7373   -6.0026   -1.8362 H   0  0  0  0  0
    5.2617   -3.8558   -0.4056 H   0  0  0  0  0
    3.8930   -3.4898   -1.4914 H   0  0  0  0  0
    2.9762    1.2657   -2.2946 H   0  0  0  0  0
    3.4798   -0.3426   -1.8515 H   0  0  0  0  0
    5.8529   -0.1745   -2.3107 H   0  0  0  0  0
    8.0645    0.7340   -1.7317 H   0  0  0  0  0
    6.1985    3.7899    0.6609 H   0  0  0  0  0
    3.9840    2.9111    0.0727 H   0  0  0  0  0
  1  2  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  2 14  1  0  0  0
  2  3  1  0  0  0
  3  8  1  0  0  0
  3  4  1  0  0  0
  3 27  1  0  0  0
  4  5  1  0  0  0
  4 28  1  0  0  0
  4 29  1  0  0  0
  5  6  1  0  0  0
  5 30  1  0  0  0
  5 31  1  0  0  0
  6  7  1  0  0  0
  7 32  1  0  0  0
  7 33  1  0  0  0
  7 34  1  0  0  0
  8  9  1  0  0  0
  8 35  1  0  0  0
  8 36  1  0  0  0
  9 13  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 10 37  1  0  0  0
 10 38  1  0  0  0
 11 12  2  0  0  0
 11 39  1  0  0  0
 12 13  1  0  0  0
 12 40  1  0  0  0
 13 41  1  0  0  0
 13 42  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 16 17  1  0  0  0
 16 43  1  0  0  0
 16 44  1  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 45  1  0  0  0
 19 20  2  0  0  0
 19 46  1  0  0  0
 20 21  1  0  0  0
 20 23  1  0  0  0
 21 22  2  0  0  0
 21 47  1  0  0  0
 22 48  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL73349

>  <PubChem CID>
44313128

>  <Formula>
C18H25BrN2OS

>  <Molecular Weight>
397.375000

>  <IUPAC Name>
2-(4-bromophenyl)-N-[(2S)-1-(2,5-dihydropyrrol-1-yl)-4-methylsulfanylbutan-2-yl]-N-methylacetamide

>  <XlogP>
3.3

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CN(C(CCSC)CN1CC=CC1)C(=O)CC2=CC=C(C=C2)Br

>  <Isomeric SMILES>
CN([C@@H](CCSC)CN1CC=CC1)C(=O)CC2=CC=C(C=C2)Br

>  <InChI Std. ID>
InChI=1S/C18H25BrN2OS/c1-20(18(22)13-15-5-7-16(19)8-6-15)17(9-12-23-2)14-21-10-3-4-11-21/h3-8,17H,9-14H2,1-2H3/t17-/m0/s1

>  <InChI Key>
AXOUSAABXUFXEA-KRWDZBQOSA-N

