
 LEXIPAFANT

 62 64  0  0  0  0  0  0  0  0999 V2000
   11.5184   11.0924    0.5266 C   0  0  0  0  0
   12.3965   10.0215   -0.0895 C   0  0  0  0  0
   11.6546    8.7990   -0.2236 O   0  0  0  0  0
   11.7176    7.9390    0.8387 C   0  0  0  0  0
   12.3138    8.1725    1.8777 O   0  0  0  0  0
   10.9919    6.6458    0.5004 C   0  0  0  0  0
   11.9734    5.4602    0.5020 C   0  0  0  0  0
   13.0906    5.5245   -0.5656 C   0  0  0  0  0
   14.0557    4.3521   -0.3582 C   0  0  0  0  0
   12.5586    5.4994   -1.9985 C   0  0  0  0  0
    9.7565    6.3730    1.2936 N   0  0  0  0  0
    8.5069    6.8041    0.6517 C   0  0  0  0  0
    9.7216    5.8843    2.9049 S   0  0  0  0  0
    8.4354    5.2531    3.1299 O   0  0  0  0  0
   10.9358    5.1642    3.2174 O   0  0  0  0  0
    9.7212    7.3693    3.8930 C   0  0  0  0  0
   10.9253    7.8307    4.4199 C   0  0  0  0  0
   10.9376    8.8773    5.3428 C   0  0  0  0  0
    9.7428    9.4434    5.8139 C   0  0  0  0  0
    8.5322    8.9671    5.2791 C   0  0  0  0  0
    8.5180    7.9307    4.3319 C   0  0  0  0  0
    9.7249   10.5564    6.8466 C   0  0  0  0  0
   10.8691   10.5206    7.7527 N   0  0  0  0  0
   12.0524   11.2169    7.6008 C   0  0  0  0  0
   12.9426   10.8223    8.4885 N   0  0  0  0  0
   12.3038    9.9003    9.2823 C   0  0  0  0  0
   10.9826    9.7301    8.8760 C   0  0  0  0  0
   10.1062    8.8799    9.5505 C   0  0  0  0  0
   10.6605    8.2180   10.6397 C   0  0  0  0  0
   11.9445    8.3299   11.0520 N   0  0  0  0  0
   12.7762    9.1652   10.3738 C   0  0  0  0  0
   12.2928   12.2334    6.5445 C   0  0  0  0  0
   12.0449   12.0501    0.5674 H   0  0  0  0  0
   11.2167   10.8141    1.5413 H   0  0  0  0  0
   10.6005   11.2180   -0.0569 H   0  0  0  0  0
   13.3164    9.8746    0.4883 H   0  0  0  0  0
   12.6980   10.3250   -1.0976 H   0  0  0  0  0
   10.6453    6.7457   -0.5364 H   0  0  0  0  0
   11.4115    4.5252    0.3792 H   0  0  0  0  0
   12.4766    5.4066    1.4731 H   0  0  0  0  0
   13.6633    6.4504   -0.4304 H   0  0  0  0  0
   13.5361    3.3912   -0.4412 H   0  0  0  0  0
   14.5191    4.4017    0.6330 H   0  0  0  0  0
   14.8594    4.3686   -1.1017 H   0  0  0  0  0
   11.9423    4.6126   -2.1785 H   0  0  0  0  0
   13.3867    5.4863   -2.7160 H   0  0  0  0  0
   11.9597    6.3865   -2.2225 H   0  0  0  0  0
    8.5894    7.8323    0.2894 H   0  0  0  0  0
    7.6459    6.7554    1.3223 H   0  0  0  0  0
    8.2978    6.1422   -0.1963 H   0  0  0  0  0
   11.8701    7.3677    4.1407 H   0  0  0  0  0
   11.9086    9.2020    5.7115 H   0  0  0  0  0
    7.5823    9.3741    5.6230 H   0  0  0  0  0
    7.5649    7.5375    3.9839 H   0  0  0  0  0
    8.8266   10.4889    7.4719 H   0  0  0  0  0
    9.7070   11.5298    6.3462 H   0  0  0  0  0
    9.0739    8.7384    9.2615 H   0  0  0  0  0
   10.0533    7.5411   11.2366 H   0  0  0  0  0
   13.7995    9.2322   10.7203 H   0  0  0  0  0
   11.6295   13.0927    6.6816 H   0  0  0  0  0
   12.1287   11.8150    5.5473 H   0  0  0  0  0
   13.3254   12.5936    6.5907 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  3  1  0  0  0
  2 36  1  0  0  0
  2 37  1  0  0  0
  3  4  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6 11  1  0  0  0
  6  7  1  0  0  0
  6 38  1  0  0  0
  7  8  1  0  0  0
  7 39  1  0  0  0
  7 40  1  0  0  0
  8 10  1  0  0  0
  8  9  1  0  0  0
  8 41  1  0  0  0
  9 42  1  0  0  0
  9 43  1  0  0  0
  9 44  1  0  0  0
 10 45  1  0  0  0
 10 46  1  0  0  0
 10 47  1  0  0  0
 11 13  1  0  0  0
 11 12  1  0  0  0
 12 48  1  0  0  0
 12 49  1  0  0  0
 12 50  1  0  0  0
 13 16  1  0  0  0
 13 15  2  0  0  0
 13 14  2  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 17 51  1  0  0  0
 18 19  2  0  0  0
 18 52  1  0  0  0
 19 20  1  0  0  0
 19 22  1  0  0  0
 20 21  2  0  0  0
 20 53  1  0  0  0
 21 54  1  0  0  0
 22 23  1  0  0  0
 22 55  1  0  0  0
 22 56  1  0  0  0
 23 27  1  0  0  0
 23 24  1  0  0  0
 24 25  2  0  0  0
 24 32  1  0  0  0
 25 26  1  0  0  0
 26 27  2  0  0  0
 26 31  1  0  0  0
 27 28  1  0  0  0
 28 29  2  0  0  0
 28 57  1  0  0  0
 29 30  1  0  0  0
 29 58  1  0  0  0
 30 31  2  0  0  0
 31 59  1  0  0  0
 32 60  1  0  0  0
 32 61  1  0  0  0
 32 62  1  0  0  0
M  END

>  <Chemical Name>
LEXIPAFANT

>  <PubChem CID>
9804204

>  <Formula>
C23H30N4O4S

>  <Molecular Weight>
458.577000

>  <IUPAC Name>
ethyl (2S)-4-methyl-2-[methyl-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylamino]pentanoate

>  <XlogP>
3.500

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CCOC(=O)C(CC(C)C)N(C)S(=O)(=O)C1=CC=C(C=C1)CN2C(=NC3=C2C=CN=C3)C

>  <Isomeric SMILES>
CCOC(=O)[C@H](CC(C)C)N(C)S(=O)(=O)C1=CC=C(C=C1)CN2C(=NC3=C2C=CN=C3)C

>  <InChI Std. ID>
InChI=1S/C23H30N4O4S/c1-6-31-23(28)22(13-16(2)3)26(5)32(29,30)19-9-7-18(8-10-19)15-27-17(4)25-20-14-24-12-11-21(20)27/h7-12,14,16,22H,6,13,15H2,1-5H3/t22-/m0/s1

>  <InChI Key>
AQRXDPFOYJSPMP-QFIPXVFZSA-N

