
 CHEMBL109242

 85 88  0  0  0  0  0  0  0  0999 V2000
    4.1067    8.7101   -6.6499 C   0  0  0  0  0
    4.3176    9.1282   -5.2026 C   0  0  0  0  0
    5.2023    8.1279   -4.4619 C   0  0  0  0  0
    5.3903    8.5099   -2.9921 C   0  0  0  0  0
    6.3135    7.5130   -2.3007 C   0  0  0  0  0
    6.3940    7.7880   -0.5278 S   0  0  0  0  0
    7.0917    9.0332   -0.2880 O   0  0  0  0  0
    5.0819    7.5435    0.0301 O   0  0  0  0  0
    7.4088    6.5053   -0.0245 N   0  0  0  0  0
    6.8421    5.1356   -0.1973 C   0  0  0  0  0
    6.7191    4.4323    1.1532 C   0  0  0  0  0
    6.1687    3.0241    0.9851 C   0  0  0  0  0
    8.8596    6.6490   -0.3836 C   0  0  0  0  0
    9.7494    5.7437    0.4877 C   0  0  0  0  0
   11.1854    5.8230    0.1857 N   0  0  0  0  0
   11.8275    7.0484    0.6879 C   0  0  0  0  0
   13.3307    6.6995    0.7742 C   0  0  0  0  0
   13.2361    5.2604    1.3123 C   0  0  0  0  0
   11.9290    4.6687    0.7583 C   0  0  0  0  0
   11.9934    3.5417   -0.2634 C   0  0  0  0  0
   12.8157    3.5844   -1.3965 C   0  0  0  0  0
   12.7698    2.5702   -2.3582 C   0  0  0  0  0
   11.8899    1.5021   -2.2117 C   0  0  0  0  0
   11.1079    1.4090   -1.0649 C   0  0  0  0  0
   11.1520    2.4256   -0.1058 C   0  0  0  0  0
   11.9038    0.5565   -3.1993 O   0  0  0  0  0
   10.6131    0.1870   -3.6997 C   0  0  0  0  0
   10.1550    1.1666   -4.7793 C   0  0  0  0  0
    8.7924    0.7906   -5.3360 C   0  0  0  0  0
   14.3640    4.2702    1.3737 C   0  0  0  0  0
   14.3502    3.2626    2.0683 O   0  0  0  0  0
   15.4317    4.5286    0.6157 O   0  0  0  0  0
   14.1367    6.9850   -0.4838 C   0  0  0  0  0
   15.5177    7.2346   -0.3511 C   0  0  0  0  0
   16.2696    7.4541   -1.4863 C   0  0  0  0  0
   15.7027    7.4701   -2.7353 C   0  0  0  0  0
   14.3527    7.2762   -2.9146 C   0  0  0  0  0
   13.5686    7.0351   -1.7788 C   0  0  0  0  0
   16.6164    7.6857   -3.7184 O   0  0  0  0  0
   17.8314    7.7629   -2.9439 C   0  0  0  0  0
   17.6138    7.6579   -1.5219 O   0  0  0  0  0
    3.4853    9.4446   -7.1713 H   0  0  0  0  0
    3.6049    7.7387   -6.7077 H   0  0  0  0  0
    5.0616    8.6343   -7.1801 H   0  0  0  0  0
    3.3439    9.2077   -4.7056 H   0  0  0  0  0
    4.7789   10.1221   -5.1772 H   0  0  0  0  0
    6.1803    8.0683   -4.9550 H   0  0  0  0  0
    4.7515    7.1291   -4.5219 H   0  0  0  0  0
    4.4145    8.5320   -2.4925 H   0  0  0  0  0
    5.8106    9.5194   -2.9130 H   0  0  0  0  0
    7.3288    7.5960   -2.6987 H   0  0  0  0  0
    5.9452    6.4961   -2.4598 H   0  0  0  0  0
    7.4604    4.5558   -0.8923 H   0  0  0  0  0
    5.8454    5.1778   -0.6493 H   0  0  0  0  0
    6.0613    5.0064    1.8160 H   0  0  0  0  0
    7.6881    4.3710    1.6572 H   0  0  0  0  0
    5.1517    3.0480    0.5813 H   0  0  0  0  0
    6.1400    2.5088    1.9501 H   0  0  0  0  0
    6.7945    2.4362    0.3054 H   0  0  0  0  0
    9.1714    7.6871   -0.2296 H   0  0  0  0  0
    8.9986    6.4047   -1.4428 H   0  0  0  0  0
    9.4311    4.7136    0.3011 H   0  0  0  0  0
    9.5610    5.9400    1.5511 H   0  0  0  0  0
   11.4621    7.2853    1.6967 H   0  0  0  0  0
   11.6224    7.9136    0.0491 H   0  0  0  0  0
   13.7623    7.3400    1.5575 H   0  0  0  0  0
   13.0429    5.4317    2.3881 H   0  0  0  0  0
   11.3918    4.2849    1.6396 H   0  0  0  0  0
   13.5030    4.4068   -1.5572 H   0  0  0  0  0
   13.4120    2.6278   -3.2331 H   0  0  0  0  0
   10.4701    0.5491   -0.8890 H   0  0  0  0  0
   10.5152    2.3390    0.7723 H   0  0  0  0  0
    9.8607    0.0858   -2.9106 H   0  0  0  0  0
   10.7268   -0.8090   -4.1432 H   0  0  0  0  0
   10.8947    1.1909   -5.5884 H   0  0  0  0  0
   10.1150    2.1845   -4.3748 H   0  0  0  0  0
    8.8065   -0.2159   -5.7658 H   0  0  0  0  0
    8.4958    1.4921   -6.1220 H   0  0  0  0  0
    8.0291    0.8185   -4.5516 H   0  0  0  0  0
   16.0250    3.7610    0.7556 H   0  0  0  0  0
   16.0045    7.2194    0.6192 H   0  0  0  0  0
   13.9130    7.2946   -3.9053 H   0  0  0  0  0
   12.5050    6.8583   -1.9266 H   0  0  0  0  0
   18.4982    6.9504   -3.2567 H   0  0  0  0  0
   18.3218    8.7199   -3.1540 H   0  0  0  0  0
  1  2  1  0  0  0
  1 42  1  0  0  0
  1 43  1  0  0  0
  1 44  1  0  0  0
  2  3  1  0  0  0
  2 45  1  0  0  0
  2 46  1  0  0  0
  3  4  1  0  0  0
  3 47  1  0  0  0
  3 48  1  0  0  0
  4  5  1  0  0  0
  4 49  1  0  0  0
  4 50  1  0  0  0
  5  6  1  0  0  0
  5 51  1  0  0  0
  5 52  1  0  0  0
  6  9  1  0  0  0
  6  8  2  0  0  0
  6  7  2  0  0  0
  9 13  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 10 53  1  0  0  0
 10 54  1  0  0  0
 11 12  1  0  0  0
 11 55  1  0  0  0
 11 56  1  0  0  0
 12 57  1  0  0  0
 12 58  1  0  0  0
 12 59  1  0  0  0
 13 14  1  0  0  0
 13 60  1  0  0  0
 13 61  1  0  0  0
 14 15  1  0  0  0
 14 62  1  0  0  0
 14 63  1  0  0  0
 15 19  1  0  0  0
 15 16  1  0  0  0
 16 17  1  0  0  0
 16 64  1  0  0  0
 16 65  1  0  0  0
 17 18  1  0  0  0
 17 33  1  0  0  0
 17 66  1  0  0  0
 18 19  1  0  0  0
 18 30  1  0  0  0
 18 67  1  0  0  0
 19 20  1  0  0  0
 19 68  1  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 69  1  0  0  0
 22 23  2  0  0  0
 22 70  1  0  0  0
 23 24  1  0  0  0
 23 26  1  0  0  0
 24 25  2  0  0  0
 24 71  1  0  0  0
 25 72  1  0  0  0
 26 27  1  0  0  0
 27 28  1  0  0  0
 27 73  1  0  0  0
 27 74  1  0  0  0
 28 29  1  0  0  0
 28 75  1  0  0  0
 28 76  1  0  0  0
 29 77  1  0  0  0
 29 78  1  0  0  0
 29 79  1  0  0  0
 30 32  1  0  0  0
 30 31  2  0  0  0
 32 80  1  0  0  0
 33 38  1  0  0  0
 33 34  2  0  0  0
 34 35  1  0  0  0
 34 81  1  0  0  0
 35 41  1  0  0  0
 35 36  2  0  0  0
 36 39  1  0  0  0
 36 37  1  0  0  0
 37 38  2  0  0  0
 37 82  1  0  0  0
 38 83  1  0  0  0
 39 40  1  0  0  0
 40 41  1  0  0  0
 40 84  1  0  0  0
 40 85  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL109242

>  <PubChem CID>
11801523

>  <Formula>
C31H44N2O7S

>  <Molecular Weight>
588.760000

>  <IUPAC Name>
(2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[pentylsulfonyl(propyl)amino]ethyl]-2-(4-propoxyphenyl)pyrrolidine-3-carboxylic acid

>  <XlogP>
3.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CCCCCS(=O)(=O)N(CCC)CCN1CC(C(C1C2=CC=C(C=C2)OCCC)C(=O)O)C3=CC4=C(C=C3)OCO4

>  <Isomeric SMILES>
CCCCCS(=O)(=O)N(CCC)CCN1C[C@@H]([C@H]([C@@H]1C2=CC=C(C=C2)OCCC)C(=O)O)C3=CC4=C(C=C3)OCO4

>  <InChI Std. ID>
InChI=1S/C31H44N2O7S/c1-4-7-8-19-41(36,37)33(15-5-2)17-16-32-21-26(24-11-14-27-28(20-24)40-22-39-27)29(31(34)35)30(32)23-9-12-25(13-10-23)38-18-6-3/h9-14,20,26,29-30H,4-8,15-19,21-22H2,1-3H3,(H,34,35)/t26-,29-,30+/m1/s1

>  <InChI Key>
DPADGXFJBCNLKG-XUEBXJBISA-N

