
 CHEMBL3667560

 48 50  0  0  0  0  0  0  0  0999 V2000
    5.6426   -1.0649    6.9546 C   0  0  0  0  0
    6.1214   -0.8676    5.5423 C   0  0  0  0  0
    7.1080    0.0771    5.2199 C   0  0  0  0  0
    7.5555    0.2258    3.9049 C   0  0  0  0  0
    6.9827   -0.5378    2.8860 C   0  0  0  0  0
    6.0034   -1.4865    3.1888 C   0  0  0  0  0
    5.5795   -1.6510    4.5112 C   0  0  0  0  0
    7.5566   -0.3619    1.2054 S   0  0  0  0  0
    9.0034   -0.3032    1.2574 O   0  0  0  0  0
    6.8674   -1.3512    0.4037 O   0  0  0  0  0
    7.0232    1.1504    0.7279 N   0  0  0  0  0
    5.5738    1.4179    0.6217 C   0  0  0  0  0
    5.3978    2.8762    1.0296 C   0  0  0  0  0
    6.6437    3.2149    1.8223 C   0  0  0  0  0
    7.7347    2.3656    1.1803 C   0  0  0  0  0
    8.4053    3.0338   -0.0356 C   0  0  0  0  0
    7.8512    3.9322   -0.6638 O   0  0  0  0  0
    9.6822    2.5384   -0.2789 N   0  0  0  0  0
   10.6078    3.0170   -1.2315 C   0  0  0  0  0
   10.2635    3.8254   -2.3207 C   0  0  0  0  0
   11.2369    4.2827   -3.2289 C   0  0  0  0  0
   12.5728    3.9387   -3.0109 C   0  0  0  0  0
   12.9267    3.1288   -1.9298 C   0  0  0  0  0
   11.9467    2.6546   -1.0565 C   0  0  0  0  0
   10.6543    5.2663   -4.6106 S   0  0  0  0  0
   12.1678    5.6681   -5.5229 C   0  0  0  0  0
    7.8088    1.0983    6.4257 Cl  0  0  0  0  0
    5.1513   -0.1587    7.3211 H   0  0  0  0  0
    6.4822   -1.3176    7.6111 H   0  0  0  0  0
    4.9203   -1.8851    7.0232 H   0  0  0  0  0
    8.3540    0.9292    3.6929 H   0  0  0  0  0
    5.5745   -2.1152    2.4090 H   0  0  0  0  0
    4.8234   -2.4047    4.7319 H   0  0  0  0  0
    4.9965    0.7668    1.2841 H   0  0  0  0  0
    5.2411    1.2578   -0.4054 H   0  0  0  0  0
    5.3197    3.5135    0.1405 H   0  0  0  0  0
    4.4836    3.0254    1.6189 H   0  0  0  0  0
    6.8647    4.2876    1.8122 H   0  0  0  0  0
    6.5063    2.9121    2.8657 H   0  0  0  0  0
    8.5147    2.1679    1.9206 H   0  0  0  0  0
   10.0133    1.8036    0.3410 H   0  0  0  0  0
    9.2246    4.0870   -2.5013 H   0  0  0  0  0
   13.3655    4.2797   -3.6680 H   0  0  0  0  0
   13.9699    2.8690   -1.7678 H   0  0  0  0  0
   12.2516    2.0309   -0.2211 H   0  0  0  0  0
   11.9007    6.2485   -6.4108 H   0  0  0  0  0
   12.6805    4.7612   -5.8551 H   0  0  0  0  0
   12.8380    6.2753   -4.9088 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 27  1  0  0  0
  4  5  2  0  0  0
  4 31  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 32  1  0  0  0
  7 33  1  0  0  0
  8 11  1  0  0  0
  8 10  2  0  0  0
  8  9  2  0  0  0
 11 15  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 12 34  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
 16 18  1  0  0  0
 16 17  2  0  0  0
 18 19  1  0  0  0
 18 41  1  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 20 42  1  0  0  0
 21 22  2  0  0  0
 21 25  1  0  0  0
 22 23  1  0  0  0
 22 43  1  0  0  0
 23 24  2  0  0  0
 23 44  1  0  0  0
 24 45  1  0  0  0
 25 26  1  0  0  0
 26 46  1  0  0  0
 26 47  1  0  0  0
 26 48  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3667560

>  <PubChem CID>
56847521

>  <Formula>
C19H21ClN2O3S2

>  <Molecular Weight>
424.958000

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

>  <XlogP>
4.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=C(C=C(C=C1)S(=O)(=O)N2CCCC2C(=O)NC3=CC(=CC=C3)SC)Cl

>  <Isomeric SMILES>
CC1=C(C=C(C=C1)S(=O)(=O)N2CCC[C@H]2C(=O)NC3=CC(=CC=C3)SC)Cl

>  <InChI Std. ID>
InChI=1S/C19H21ClN2O3S2/c1-13-8-9-16(12-17(13)20)27(24,25)22-10-4-7-18(22)19(23)21-14-5-3-6-15(11-14)26-2/h3,5-6,8-9,11-12,18H,4,7,10H2,1-2H3,(H,21,23)/t18-/m0/s1

>  <InChI Key>
ABXMPGQGXIVRSU-SFHVURJKSA-N

