
 CHEMBL52419

 87 90  0  0  0  0  0  0  0  0999 V2000
    5.7263   -2.1679   -0.8294 C   0  0  0  0  0
    4.9021   -1.1008   -0.1273 C   0  0  0  0  0
    5.5268    0.2811   -0.2951 C   0  0  0  0  0
    4.7273    1.4903    0.7409 S   0  0  0  0  0
    3.3032    1.4166    0.4568 O   0  0  0  0  0
    5.2044    1.3299    2.1025 O   0  0  0  0  0
    5.2561    3.1016    0.2105 C   0  0  0  0  0
    4.2953    4.1227    0.2043 C   0  0  0  0  0
    4.6201    5.4026   -0.2574 C   0  0  0  0  0
    5.9064    5.6251   -0.7757 C   0  0  0  0  0
    6.8746    4.6155   -0.7672 C   0  0  0  0  0
    6.5631    3.3634   -0.2037 C   0  0  0  0  0
    7.5078    2.3761   -0.1194 O   0  0  0  0  0
    8.6008    2.7037    0.7636 C   0  0  0  0  0
    8.4146    1.9741    2.0911 C   0  0  0  0  0
    9.8832    2.1589    3.1525 S   0  0  0  0  0
    9.2502    1.3448    4.6040 C   0  0  0  0  0
    9.5087   -0.0069    4.8227 C   0  0  0  0  0
    9.0016   -0.6502    5.9600 C   0  0  0  0  0
    8.2191    0.0351    6.9004 C   0  0  0  0  0
    7.9846    1.4000    6.6656 C   0  0  0  0  0
    8.4927    2.0508    5.5357 C   0  0  0  0  0
    7.6838   -0.5674    8.0522 N   0  0  0  0  0
    6.2168   -0.5698    8.0641 C   0  0  0  0  0
    8.2937   -1.8126    8.5130 C   0  0  0  0  0
    8.1397    4.7565   -1.2800 O   0  0  0  0  0
    8.4084    5.9213   -2.0508 C   0  0  0  0  0
    3.5941    6.5067   -0.2131 C   0  0  0  0  0
    3.9856    7.6851    0.6681 C   0  0  0  0  0
    3.1779    8.8091    0.0652 C   0  0  0  0  0
    3.1733    8.4549   -1.4217 C   0  0  0  0  0
    3.4068    7.0409   -1.5289 O   0  0  0  0  0
    1.9192    8.7813   -2.1940 C   0  0  0  0  0
    2.0273    9.2424   -3.5079 C   0  0  0  0  0
    0.8873    9.5172   -4.2666 C   0  0  0  0  0
   -0.4040    9.3149   -3.7441 C   0  0  0  0  0
   -0.5264    8.8279   -2.4292 C   0  0  0  0  0
    0.6328    8.5496   -1.6820 C   0  0  0  0  0
   -1.7787    8.5521   -1.9394 O   0  0  0  0  0
   -1.9424    8.6164   -0.5264 C   0  0  0  0  0
   -1.4336    9.5646   -4.6174 O   0  0  0  0  0
   -2.6995    9.9052   -4.0706 C   0  0  0  0  0
    1.1394    9.9261   -5.5536 O   0  0  0  0  0
    0.5888   11.2088   -5.8420 C   0  0  0  0  0
    5.2479   -3.1467   -0.7256 H   0  0  0  0  0
    6.7291   -2.2346   -0.3944 H   0  0  0  0  0
    5.8291   -1.9485   -1.8967 H   0  0  0  0  0
    4.8206   -1.3540    0.9362 H   0  0  0  0  0
    3.8839   -1.1012   -0.5330 H   0  0  0  0  0
    5.4409    0.6152   -1.3334 H   0  0  0  0  0
    6.5786    0.2322   -0.0076 H   0  0  0  0  0
    3.2861    3.9175    0.5611 H   0  0  0  0  0
    6.1257    6.6071   -1.1849 H   0  0  0  0  0
    8.7061    3.7810    0.9410 H   0  0  0  0  0
    9.5120    2.3598    0.2608 H   0  0  0  0  0
    8.2208    0.9106    1.9136 H   0  0  0  0  0
    7.5422    2.3839    2.6093 H   0  0  0  0  0
   10.1008   -0.5773    4.1119 H   0  0  0  0  0
    9.2170   -1.7075    6.0768 H   0  0  0  0  0
    7.4162    1.9811    7.3878 H   0  0  0  0  0
    8.2902    3.1095    5.3988 H   0  0  0  0  0
    5.8179   -1.1552    7.2273 H   0  0  0  0  0
    5.8021    0.4426    8.0183 H   0  0  0  0  0
    5.8463   -1.0165    8.9938 H   0  0  0  0  0
    8.0571   -2.6510    7.8487 H   0  0  0  0  0
    7.9198   -2.0629    9.5122 H   0  0  0  0  0
    9.3814   -1.7109    8.6007 H   0  0  0  0  0
    8.3976    6.8174   -1.4220 H   0  0  0  0  0
    7.7094    6.0157   -2.8887 H   0  0  0  0  0
    9.4152    5.8209   -2.4675 H   0  0  0  0  0
    2.6207    6.1138    0.1073 H   0  0  0  0  0
    5.0520    7.9259    0.5860 H   0  0  0  0  0
    3.7656    7.5123    1.7259 H   0  0  0  0  0
    2.1795    8.8150    0.5126 H   0  0  0  0  0
    3.6143    9.7956    0.2522 H   0  0  0  0  0
    4.0341    8.9478   -1.8921 H   0  0  0  0  0
    3.0048    9.3761   -3.9665 H   0  0  0  0  0
    0.5424    8.0917   -0.7026 H   0  0  0  0  0
   -3.0157    8.6568   -0.3169 H   0  0  0  0  0
   -1.4869    9.5203   -0.1070 H   0  0  0  0  0
   -1.5461    7.7161   -0.0467 H   0  0  0  0  0
   -3.2715   10.4111   -4.8549 H   0  0  0  0  0
   -2.6132   10.6038   -3.2313 H   0  0  0  0  0
   -3.2580    9.0057   -3.7955 H   0  0  0  0  0
    1.3451   11.7757   -6.3938 H   0  0  0  0  0
    0.3277   11.7856   -4.9469 H   0  0  0  0  0
   -0.2869   11.0944   -6.4872 H   0  0  0  0  0
  1  2  1  0  0  0
  1 45  1  0  0  0
  1 46  1  0  0  0
  1 47  1  0  0  0
  2  3  1  0  0  0
  2 48  1  0  0  0
  2 49  1  0  0  0
  3  4  1  0  0  0
  3 50  1  0  0  0
  3 51  1  0  0  0
  4  7  1  0  0  0
  4  6  2  0  0  0
  4  5  2  0  0  0
  7 12  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  8 52  1  0  0  0
  9 10  2  0  0  0
  9 28  1  0  0  0
 10 11  1  0  0  0
 10 53  1  0  0  0
 11 12  2  0  0  0
 11 26  1  0  0  0
 12 13  1  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
 14 54  1  0  0  0
 14 55  1  0  0  0
 15 16  1  0  0  0
 15 56  1  0  0  0
 15 57  1  0  0  0
 16 17  1  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 58  1  0  0  0
 19 20  2  0  0  0
 19 59  1  0  0  0
 20 21  1  0  0  0
 20 23  1  0  0  0
 21 22  2  0  0  0
 21 60  1  0  0  0
 22 61  1  0  0  0
 23 25  1  0  0  0
 23 24  1  0  0  0
 24 62  1  0  0  0
 24 63  1  0  0  0
 24 64  1  0  0  0
 25 65  1  0  0  0
 25 66  1  0  0  0
 25 67  1  0  0  0
 26 27  1  0  0  0
 27 68  1  0  0  0
 27 69  1  0  0  0
 27 70  1  0  0  0
 28 32  1  0  0  0
 28 29  1  0  0  0
 28 71  1  0  0  0
 29 30  1  0  0  0
 29 72  1  0  0  0
 29 73  1  0  0  0
 30 31  1  0  0  0
 30 74  1  0  0  0
 30 75  1  0  0  0
 31 32  1  0  0  0
 31 33  1  0  0  0
 31 76  1  0  0  0
 33 38  1  0  0  0
 33 34  2  0  0  0
 34 35  1  0  0  0
 34 77  1  0  0  0
 35 36  2  0  0  0
 35 43  1  0  0  0
 36 37  1  0  0  0
 36 41  1  0  0  0
 37 38  2  0  0  0
 37 39  1  0  0  0
 38 78  1  0  0  0
 39 40  1  0  0  0
 40 79  1  0  0  0
 40 80  1  0  0  0
 40 81  1  0  0  0
 41 42  1  0  0  0
 42 82  1  0  0  0
 42 83  1  0  0  0
 42 84  1  0  0  0
 43 44  1  0  0  0
 44 85  1  0  0  0
 44 86  1  0  0  0
 44 87  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL52419

>  <PubChem CID>
44297597

>  <Formula>
C33H43NO8S2

>  <Molecular Weight>
645.826000

>  <IUPAC Name>
4-[2-[2-methoxy-6-propylsulfonyl-4-[(5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]ethylsulfanyl]-N,N-dimethylaniline

>  <XlogP>
5.9

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
CCCS(=O)(=O)C1=CC(=CC(=C1OCCSC2=CC=C(C=C2)N(C)C)OC)C3CCC(O3)C4=CC(=C(C(=C4)OC)OC)OC

>  <Isomeric SMILES>
CCCS(=O)(=O)C1=CC(=CC(=C1OCCSC2=CC=C(C=C2)N(C)C)OC)C3CC[C@H](O3)C4=CC(=C(C(=C4)OC)OC)OC

>  <InChI Std. ID>
InChI=1S/C33H43NO8S2/c1-8-17-44(35,36)31-21-23(27-14-13-26(42-27)22-18-28(37-4)32(40-7)29(19-22)38-5)20-30(39-6)33(31)41-15-16-43-25-11-9-24(10-12-25)34(2)3/h9-12,18-21,26-27H,8,13-17H2,1-7H3/t26-,27?/m0/s1

>  <InChI Key>
FVSDIUCJLOLALY-QBHOUYDASA-N

