
 Nelivaptan

 75 79  0  0  0  0  0  0  0  0999 V2000
    3.4582    2.3490    3.2300 C   0  0  0  0  0
    3.2513    2.7627    1.8549 N   0  0  0  0  0
    2.4031    3.9421    1.7154 C   0  0  0  0  0
    4.0304    2.4397    0.7438 C   0  0  0  0  0
    3.8601    3.0814   -0.3064 O   0  0  0  0  0
    5.0843    1.2810    0.6978 C   0  0  0  0  0
    6.0174    1.1166    1.8939 C   0  0  0  0  0
    5.6580   -0.2292    2.5133 C   0  0  0  0  0
    4.4434   -0.7348    1.7274 C   0  0  0  0  0
    4.4146   -0.0272    0.4306 N   0  0  0  0  0
    5.0097   -0.8080   -0.7390 C   0  0  0  0  0
    4.3238   -2.1714   -0.8567 C   0  0  0  0  0
    5.2272   -3.2065   -0.5866 C   0  0  0  0  0
    4.7927   -4.5253   -0.5758 C   0  0  0  0  0
    3.4483   -4.8003   -0.8557 C   0  0  0  0  0
    2.5542   -3.7612   -1.1352 C   0  0  0  0  0
    2.9822   -2.4365   -1.1313 C   0  0  0  0  0
    0.9067   -4.1226   -1.4720 Cl  0  0  0  0  0
    6.5312   -2.6936   -0.3189 N   0  0  0  0  0
    6.4864   -1.2711   -0.4219 C   0  0  0  0  0
    7.4399   -0.5172   -0.2593 O   0  0  0  0  0
    7.8867   -3.6077   -0.0063 S   0  0  0  0  0
    8.9433   -2.7273    0.4515 O   0  0  0  0  0
    7.4915   -4.7562    0.7908 O   0  0  0  0  0
    8.4075   -4.2573   -1.5912 C   0  0  0  0  0
    9.6557   -4.8904   -1.6868 C   0  0  0  0  0
   10.0725   -5.3793   -2.9330 C   0  0  0  0  0
    9.2796   -5.2232   -4.0745 C   0  0  0  0  0
    8.0388   -4.6061   -3.9673 C   0  0  0  0  0
    7.6063   -4.1209   -2.7321 C   0  0  0  0  0
    9.8092   -5.7354   -5.2270 O   0  0  0  0  0
    9.2713   -5.2235   -6.4420 C   0  0  0  0  0
   10.3865   -5.0337   -0.5401 O   0  0  0  0  0
   11.7774   -5.2983   -0.6785 C   0  0  0  0  0
    4.8793   -0.0773   -2.1091 C   0  0  0  0  0
    3.7206    0.6903   -2.3671 C   0  0  0  0  0
    3.5119    1.3282   -3.5920 C   0  0  0  0  0
    4.4490    1.2046   -4.6067 C   0  0  0  0  0
    5.5921    0.4398   -4.3962 C   0  0  0  0  0
    5.8158   -0.1937   -3.1625 C   0  0  0  0  0
    6.9015   -1.0101   -2.9877 O   0  0  0  0  0
    8.1163   -0.5518   -3.5863 C   0  0  0  0  0
    6.7072   -1.1850    2.4379 O   0  0  0  0  0
    3.8023    1.3287    3.3018 H   0  0  0  0  0
    2.5133    2.4040    3.7801 H   0  0  0  0  0
    4.1855    3.0191    3.6973 H   0  0  0  0  0
    1.6094    3.9311    2.4688 H   0  0  0  0  0
    1.9331    3.9755    0.7286 H   0  0  0  0  0
    3.0225    4.8343    1.8511 H   0  0  0  0  0
    5.7226    1.5659   -0.1504 H   0  0  0  0  0
    5.9174    1.9300    2.6154 H   0  0  0  0  0
    7.0633    1.1417    1.5701 H   0  0  0  0  0
    5.4194   -0.1227    3.5756 H   0  0  0  0  0
    4.4231   -1.8255    1.6639 H   0  0  0  0  0
    3.5208   -0.4639    2.2520 H   0  0  0  0  0
    5.4550   -5.3538   -0.3450 H   0  0  0  0  0
    3.1006   -5.8311   -0.8429 H   0  0  0  0  0
    2.2827   -1.6289   -1.3242 H   0  0  0  0  0
   11.0206   -5.8958   -3.0481 H   0  0  0  0  0
    7.3768   -4.4945   -4.8203 H   0  0  0  0  0
    6.6391   -3.6355   -2.7070 H   0  0  0  0  0
    9.8772   -5.6116   -7.2660 H   0  0  0  0  0
    9.3299   -4.1297   -6.4692 H   0  0  0  0  0
    8.2434   -5.5667   -6.5962 H   0  0  0  0  0
   12.2394   -5.1851    0.3069 H   0  0  0  0  0
   12.2573   -4.5831   -1.3555 H   0  0  0  0  0
   11.9456   -6.3283   -1.0084 H   0  0  0  0  0
    2.9576    0.8088   -1.5988 H   0  0  0  0  0
    2.6140    1.9212   -3.7459 H   0  0  0  0  0
    4.2863    1.6934   -5.5635 H   0  0  0  0  0
    6.2903    0.3303   -5.2207 H   0  0  0  0  0
    8.2434    0.5323   -3.4880 H   0  0  0  0  0
    8.1580   -0.8561   -4.6372 H   0  0  0  0  0
    8.9496   -1.0347   -3.0668 H   0  0  0  0  0
    7.5248   -0.7796    2.0888 H   0  0  0  0  0
  1  2  1  0  0  0
  1 44  1  0  0  0
  1 45  1  0  0  0
  1 46  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 47  1  0  0  0
  3 48  1  0  0  0
  3 49  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6 10  1  0  0  0
  6  7  1  0  0  0
  6 50  1  0  0  0
  7  8  1  0  0  0
  7 51  1  0  0  0
  7 52  1  0  0  0
  8  9  1  0  0  0
  8 43  1  0  0  0
  8 53  1  0  0  0
  9 10  1  0  0  0
  9 54  1  0  0  0
  9 55  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 20  1  0  0  0
 11 35  1  0  0  0
 12 17  1  0  0  0
 12 13  2  0  0  0
 13 19  1  0  0  0
 13 14  1  0  0  0
 14 15  2  0  0  0
 14 56  1  0  0  0
 15 16  1  0  0  0
 15 57  1  0  0  0
 16 17  2  0  0  0
 16 18  1  0  0  0
 17 58  1  0  0  0
 19 20  1  0  0  0
 19 22  1  0  0  0
 20 21  2  0  0  0
 22 25  1  0  0  0
 22 24  2  0  0  0
 22 23  2  0  0  0
 25 26  2  0  0  0
 25 30  1  0  0  0
 26 27  1  0  0  0
 26 33  1  0  0  0
 27 28  2  0  0  0
 27 59  1  0  0  0
 28 29  1  0  0  0
 28 31  1  0  0  0
 29 30  2  0  0  0
 29 60  1  0  0  0
 30 61  1  0  0  0
 31 32  1  0  0  0
 32 62  1  0  0  0
 32 63  1  0  0  0
 32 64  1  0  0  0
 33 34  1  0  0  0
 34 65  1  0  0  0
 34 66  1  0  0  0
 34 67  1  0  0  0
 35 36  2  0  0  0
 35 40  1  0  0  0
 36 37  1  0  0  0
 36 68  1  0  0  0
 37 38  2  0  0  0
 37 69  1  0  0  0
 38 39  1  0  0  0
 38 70  1  0  0  0
 39 40  2  0  0  0
 39 71  1  0  0  0
 40 41  1  0  0  0
 41 42  1  0  0  0
 42 72  1  0  0  0
 42 73  1  0  0  0
 42 74  1  0  0  0
 43 75  1  0  0  0
M  END

>  <Chemical Name>
Nelivaptan

>  <PubChem CID>
9895468

>  <Formula>
C30H32ClN3O8S

>  <Molecular Weight>
630.109000

>  <IUPAC Name>
(2S,4R)-1-[(3R)-5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-methoxyphenyl)-2-oxoindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide

>  <XlogP>
3.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CN(C)C(=O)C1CC(CN1C2(C3=C(C=CC(=C3)Cl)N(C2=O)S(=O)(=O)C4=C(C=C(C=C4)OC)OC)C5=CC=CC=C5OC)O

>  <Isomeric SMILES>
CN(C)C(=O)[C@@H]1C[C@H](CN1[C@]2(C3=C(C=CC(=C3)Cl)N(C2=O)S(=O)(=O)C4=C(C=C(C=C4)OC)OC)C5=CC=CC=C5OC)O

>  <InChI Std. ID>
InChI=1S/C30H32ClN3O8S/c1-32(2)28(36)24-15-19(35)17-33(24)30(21-8-6-7-9-25(21)41-4)22-14-18(31)10-12-23(22)34(29(30)37)43(38,39)27-13-11-20(40-3)16-26(27)42-5/h6-14,16,19,24,35H,15,17H2,1-5H3/t19-,24+,30+/m1/s1

>  <InChI Key>
NJXZWIIMWNEOGJ-WEWKHQNJSA-N

