
 CHEMBL3667561

 45 47  0  0  0  0  0  0  0  0999 V2000
    3.4085    1.9859    4.0844 C   0  0  0  0  0
    4.6222    3.2957    3.7717 S   0  0  0  0  0
    5.9736    2.3143    3.1381 C   0  0  0  0  0
    6.6011    1.3613    3.9435 C   0  0  0  0  0
    7.6712    0.6219    3.4437 C   0  0  0  0  0
    8.1225    0.8396    2.1393 C   0  0  0  0  0
    7.5131    1.8006    1.3220 C   0  0  0  0  0
    6.4396    2.5368    1.8331 C   0  0  0  0  0
    8.0361    1.9655    0.0239 N   0  0  0  0  0
    7.6173    2.8319   -0.9729 C   0  0  0  0  0
    6.6947    3.6377   -0.8940 O   0  0  0  0  0
    8.4763    2.7504   -2.2465 C   0  0  0  0  0
    9.3267    4.0152   -2.3869 C   0  0  0  0  0
   10.6727    3.5189   -2.8681 C   0  0  0  0  0
   10.8249    2.2021   -2.1307 C   0  0  0  0  0
    9.4538    1.5927   -2.1515 N   0  0  0  0  0
    9.3013    0.3946   -3.3732 S   0  0  0  0  0
    9.5436    1.0508   -4.6406 O   0  0  0  0  0
   10.0886   -0.7428   -2.9528 O   0  0  0  0  0
    7.5941   -0.0831   -3.3229 C   0  0  0  0  0
    6.7866    0.1384   -4.4454 C   0  0  0  0  0
    5.4432   -0.2345   -4.4135 C   0  0  0  0  0
    4.9203   -0.8271   -3.2642 C   0  0  0  0  0
    5.7295   -1.0583   -2.1487 C   0  0  0  0  0
    7.0753   -0.6917   -2.1786 C   0  0  0  0  0
    3.0982   -1.3294   -3.2224 Br  0  0  0  0  0
    2.4926    2.4356    4.4782 H   0  0  0  0  0
    3.7812    1.2696    4.8212 H   0  0  0  0  0
    3.1664    1.4610    3.1564 H   0  0  0  0  0
    6.2731    1.1985    4.9673 H   0  0  0  0  0
    8.1597   -0.1171    4.0742 H   0  0  0  0  0
    8.9634    0.2525    1.7784 H   0  0  0  0  0
    5.9476    3.2971    1.2344 H   0  0  0  0  0
    8.8256    1.3823   -0.2449 H   0  0  0  0  0
    7.8060    2.6401   -3.1039 H   0  0  0  0  0
    9.4366    4.5396   -1.4302 H   0  0  0  0  0
    8.8792    4.7210   -3.0951 H   0  0  0  0  0
   10.6491    3.3578   -3.9520 H   0  0  0  0  0
   11.4826    4.2199   -2.6500 H   0  0  0  0  0
   11.5872    1.5623   -2.5844 H   0  0  0  0  0
   11.1083    2.3662   -1.0847 H   0  0  0  0  0
    7.1921    0.5945   -5.3468 H   0  0  0  0  0
    4.8169   -0.0618   -5.2856 H   0  0  0  0  0
    5.3184   -1.5259   -1.2574 H   0  0  0  0  0
    7.7095   -0.8855   -1.3144 H   0  0  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 30  1  0  0  0
  5  6  2  0  0  0
  5 31  1  0  0  0
  6  7  1  0  0  0
  6 32  1  0  0  0
  7  8  2  0  0  0
  7  9  1  0  0  0
  8 33  1  0  0  0
  9 10  1  0  0  0
  9 34  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 16  1  0  0  0
 12 13  1  0  0  0
 12 35  1  0  0  0
 13 14  1  0  0  0
 13 36  1  0  0  0
 13 37  1  0  0  0
 14 15  1  0  0  0
 14 38  1  0  0  0
 14 39  1  0  0  0
 15 16  1  0  0  0
 15 40  1  0  0  0
 15 41  1  0  0  0
 16 17  1  0  0  0
 17 20  1  0  0  0
 17 19  2  0  0  0
 17 18  2  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 42  1  0  0  0
 22 23  2  0  0  0
 22 43  1  0  0  0
 23 24  1  0  0  0
 23 26  1  0  0  0
 24 25  2  0  0  0
 24 44  1  0  0  0
 25 45  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3667561

>  <PubChem CID>
42064330

>  <Formula>
C18H19BrN2O3S2

>  <Molecular Weight>
455.385000

>  <IUPAC Name>
(2S)-1-(4-bromophenyl)sulfonyl-N-(3-methylsulfanylphenyl)pyrrolidine-2-carboxamide

>  <XlogP>
3.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CSC1=CC=CC(=C1)NC(=O)C2CCCN2S(=O)(=O)C3=CC=C(C=C3)Br

>  <Isomeric SMILES>
CSC1=CC=CC(=C1)NC(=O)[C@@H]2CCCN2S(=O)(=O)C3=CC=C(C=C3)Br

>  <InChI Std. ID>
InChI=1S/C18H19BrN2O3S2/c1-25-15-5-2-4-14(12-15)20-18(22)17-6-3-11-21(17)26(23,24)16-9-7-13(19)8-10-16/h2,4-5,7-10,12,17H,3,6,11H2,1H3,(H,20,22)/t17-/m0/s1

>  <InChI Key>
ABBWCZLJPRXWMF-KRWDZBQOSA-N

