
 Saredutant

 73 76  0  0  0  0  0  0  0  0999 V2000
    1.5079    3.8306   -7.0274 C   0  0  0  0  0
    2.9541    4.1275   -6.7187 C   0  0  0  0  0
    3.5489    5.0420   -7.2672 O   0  0  0  0  0
    3.4691    3.3100   -5.7348 N   0  0  0  0  0
    4.8795    3.2781   -5.2830 C   0  0  0  0  0
    5.4509    4.6902   -4.9522 C   0  0  0  0  0
    4.8501    5.3157   -3.6962 C   0  0  0  0  0
    5.0080    4.4889   -2.4954 N   0  0  0  0  0
    4.3669    3.1896   -2.7393 C   0  0  0  0  0
    4.9169    2.4437   -3.9610 C   0  0  0  0  0
    6.3995    4.3186   -2.0347 C   0  0  0  0  0
    7.1310    5.6202   -1.6511 C   0  0  0  0  0
    8.5903    5.3549   -1.1913 C   0  0  0  0  0
    9.4037    6.6830   -1.1851 C   0  0  0  0  0
   10.8578    6.4902   -1.1050 N   0  0  0  0  0
   11.5046    6.8080    0.1569 C   0  0  0  0  0
   11.5035    6.0490   -2.2668 C   0  0  0  0  0
   10.8761    5.7538   -3.2847 O   0  0  0  0  0
   12.9762    5.8833   -2.3282 C   0  0  0  0  0
   13.4697    4.7235   -2.9460 C   0  0  0  0  0
   14.8427    4.5373   -3.1055 C   0  0  0  0  0
   15.7314    5.5112   -2.6536 C   0  0  0  0  0
   15.2476    6.6777   -2.0582 C   0  0  0  0  0
   13.8708    6.8741   -1.9112 C   0  0  0  0  0
    8.6174    4.5975    0.1336 C   0  0  0  0  0
    8.8295    3.2065    0.1263 C   0  0  0  0  0
    8.7864    2.4621    1.3108 C   0  0  0  0  0
    8.5567    3.1080    2.5276 C   0  0  0  0  0
    8.3538    4.4897    2.5492 C   0  0  0  0  0
    8.3663    5.2257    1.3606 C   0  0  0  0  0
    8.4984    2.2617    4.0324 Cl  0  0  0  0  0
    8.9985    0.7512    1.1938 Cl  0  0  0  0  0
    5.7257    2.5805   -6.3811 C   0  0  0  0  0
    6.3267    3.3253   -7.4149 C   0  0  0  0  0
    7.1490    2.7230   -8.3717 C   0  0  0  0  0
    7.3735    1.3526   -8.3349 C   0  0  0  0  0
    6.7539    0.5827   -7.3571 C   0  0  0  0  0
    5.9306    1.1870   -6.4000 C   0  0  0  0  0
    0.8737    4.2895   -6.2647 H   0  0  0  0  0
    1.3273    2.7519   -7.0559 H   0  0  0  0  0
    1.2524    4.2442   -8.0073 H   0  0  0  0  0
    2.9357    2.4732   -5.5455 H   0  0  0  0  0
    5.3026    5.4012   -5.7694 H   0  0  0  0  0
    6.5401    4.6235   -4.8271 H   0  0  0  0  0
    5.2734    6.3130   -3.5382 H   0  0  0  0  0
    3.7792    5.4978   -3.8593 H   0  0  0  0  0
    4.4614    2.5518   -1.8512 H   0  0  0  0  0
    3.2870    3.3442   -2.8641 H   0  0  0  0  0
    5.9453    2.1249   -3.7467 H   0  0  0  0  0
    4.3306    1.5211   -4.0681 H   0  0  0  0  0
    7.0062    3.7880   -2.7769 H   0  0  0  0  0
    6.3631    3.6780   -1.1463 H   0  0  0  0  0
    6.5691    6.1491   -0.8717 H   0  0  0  0  0
    7.1691    6.2780   -2.5264 H   0  0  0  0  0
    9.0495    4.7050   -1.9473 H   0  0  0  0  0
    9.0866    7.3574   -0.3806 H   0  0  0  0  0
    9.2100    7.2206   -2.1223 H   0  0  0  0  0
   10.8864    6.4643    0.9897 H   0  0  0  0  0
   11.6118    7.8944    0.2217 H   0  0  0  0  0
   12.4839    6.3338    0.2516 H   0  0  0  0  0
   12.7774    3.9733   -3.3220 H   0  0  0  0  0
   15.2148    3.6414   -3.5961 H   0  0  0  0  0
   16.8013    5.3686   -2.7835 H   0  0  0  0  0
   15.9460    7.4431   -1.7279 H   0  0  0  0  0
   13.5097    7.8089   -1.4924 H   0  0  0  0  0
    9.0019    2.6920   -0.8181 H   0  0  0  0  0
    8.1701    5.0014    3.4913 H   0  0  0  0  0
    8.1721    6.2947    1.4108 H   0  0  0  0  0
    6.1662    4.3986   -7.4959 H   0  0  0  0  0
    7.6142    3.3327   -9.1421 H   0  0  0  0  0
    8.0224    0.8865   -9.0708 H   0  0  0  0  0
    6.9160   -0.4918   -7.3321 H   0  0  0  0  0
    5.4701    0.5370   -5.6618 H   0  0  0  0  0
  1  2  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  1 41  1  0  0  0
  2  4  1  0  0  0
  2  3  2  0  0  0
  4  5  1  0  0  0
  4 42  1  0  0  0
  5 10  1  0  0  0
  5  6  1  0  0  0
  5 33  1  0  0  0
  6  7  1  0  0  0
  6 43  1  0  0  0
  6 44  1  0  0  0
  7  8  1  0  0  0
  7 45  1  0  0  0
  7 46  1  0  0  0
  8  9  1  0  0  0
  8 11  1  0  0  0
  9 10  1  0  0  0
  9 47  1  0  0  0
  9 48  1  0  0  0
 10 49  1  0  0  0
 10 50  1  0  0  0
 11 12  1  0  0  0
 11 51  1  0  0  0
 11 52  1  0  0  0
 12 13  1  0  0  0
 12 53  1  0  0  0
 12 54  1  0  0  0
 13 25  1  0  0  0
 13 14  1  0  0  0
 13 55  1  0  0  0
 14 15  1  0  0  0
 14 56  1  0  0  0
 14 57  1  0  0  0
 15 17  1  0  0  0
 15 16  1  0  0  0
 16 58  1  0  0  0
 16 59  1  0  0  0
 16 60  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 20 61  1  0  0  0
 21 22  2  0  0  0
 21 62  1  0  0  0
 22 23  1  0  0  0
 22 63  1  0  0  0
 23 24  2  0  0  0
 23 64  1  0  0  0
 24 65  1  0  0  0
 25 26  2  0  0  0
 25 30  1  0  0  0
 26 27  1  0  0  0
 26 66  1  0  0  0
 27 28  2  0  0  0
 27 32  1  0  0  0
 28 29  1  0  0  0
 28 31  1  0  0  0
 29 30  2  0  0  0
 29 67  1  0  0  0
 30 68  1  0  0  0
 33 34  2  0  0  0
 33 38  1  0  0  0
 34 35  1  0  0  0
 34 69  1  0  0  0
 35 36  2  0  0  0
 35 70  1  0  0  0
 36 37  1  0  0  0
 36 71  1  0  0  0
 37 38  2  0  0  0
 37 72  1  0  0  0
 38 73  1  0  0  0
M  END

>  <Chemical Name>
Saredutant

>  <PubChem CID>
104974

>  <Formula>
C31H35Cl2N3O2

>  <Molecular Weight>
552.540000

>  <IUPAC Name>
N-[(2S)-4-(4-acetamido-4-phenylpiperidin-1-yl)-2-(3,4-dichlorophenyl)butyl]-N-methylbenzamide

>  <XlogP>
5.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC(=O)NC1(CCN(CC1)CCC(CN(C)C(=O)C2=CC=CC=C2)C3=CC(=C(C=C3)Cl)Cl)C4=CC=CC=C4

>  <Isomeric SMILES>
CC(=O)NC1(CCN(CC1)CC[C@H](CN(C)C(=O)C2=CC=CC=C2)C3=CC(=C(C=C3)Cl)Cl)C4=CC=CC=C4

>  <InChI Std. ID>
InChI=1S/C31H35Cl2N3O2/c1-23(37)34-31(27-11-7-4-8-12-27)16-19-36(20-17-31)18-15-26(25-13-14-28(32)29(33)21-25)22-35(2)30(38)24-9-5-3-6-10-24/h3-14,21,26H,15-20,22H2,1-2H3,(H,34,37)/t26-/m1/s1

>  <InChI Key>
PGKXDIMONUAMFR-AREMUKBSSA-N

