
 CHEMBL1940371

 68 72  0  0  0  0  0  0  0  0999 V2000
    1.7273   -1.2893    0.5936 C   0  0  0  0  0
    2.2324   -1.0983   -0.8428 C   0  0  0  0  0
    1.1789   -1.4431   -1.8960 C   0  0  0  0  0
   -0.1976   -1.2566   -1.6884 C   0  0  0  0  0
   -1.1240   -1.5800   -2.6843 C   0  0  0  0  0
   -0.6901   -2.0810   -3.9091 C   0  0  0  0  0
    0.6716   -2.2510   -4.1428 C   0  0  0  0  0
    1.5980   -1.9302   -3.1472 C   0  0  0  0  0
    2.7183    0.2639   -1.1008 N   0  0  0  0  0
    3.8118    0.7555   -0.2506 C   0  0  0  0  0
    5.1111   -0.0487   -0.3650 C   0  0  0  0  0
    5.6942   -0.0260   -1.7756 C   0  0  0  0  0
    5.8105    1.3721   -2.4089 C   0  0  0  0  0
    4.6329    2.3308   -2.0959 C   0  0  0  0  0
    4.1252    2.2076   -0.6464 C   0  0  0  0  0
    4.8808    3.7736   -2.5291 C   0  0  0  0  0
    5.0510    4.1653   -3.8468 C   0  0  0  0  0
    5.3302    5.8423   -4.0232 S   0  0  0  0  0
    5.1848    6.0945   -2.3428 C   0  0  0  0  0
    4.9586    4.9186   -1.6628 C   0  0  0  0  0
    7.1797    1.9999   -2.0775 C   0  0  0  0  0
    7.5093    2.1470   -0.8985 O   0  0  0  0  0
    7.9918    2.4308   -3.1309 N   0  0  0  0  0
    7.9332    1.9155   -4.4982 C   0  0  0  0  0
    8.4148    2.9249   -5.5502 C   0  0  0  0  0
    9.7477    3.4452   -5.2266 N   0  0  0  0  0
    9.8460    3.9946   -3.8502 C   0  0  0  0  0
    9.2993    3.0121   -2.7882 C   0  0  0  0  0
   10.4016    4.2257   -6.1920 C   0  0  0  0  0
   11.4330    5.0067   -5.7945 N   0  0  0  0  0
   12.1165    5.7255   -6.7236 C   0  0  0  0  0
   11.8224    5.7240   -8.0721 C   0  0  0  0  0
   10.7714    4.9345   -8.4952 C   0  0  0  0  0
   10.0680    4.1768   -7.5525 C   0  0  0  0  0
   12.7270    6.6575   -9.1889 Cl  0  0  0  0  0
    2.5535   -1.2517    1.3114 H   0  0  0  0  0
    1.2414   -2.2644    0.7130 H   0  0  0  0  0
    1.0053   -0.5165    0.8809 H   0  0  0  0  0
    3.0520   -1.8134   -0.9883 H   0  0  0  0  0
   -0.5725   -0.8565   -0.7504 H   0  0  0  0  0
   -2.1864   -1.4373   -2.5032 H   0  0  0  0  0
   -1.4114   -2.3306   -4.6822 H   0  0  0  0  0
    1.0149   -2.6302   -5.1020 H   0  0  0  0  0
    2.6590   -2.0564   -3.3521 H   0  0  0  0  0
    1.9244    0.9017   -1.0407 H   0  0  0  0  0
    3.4871    0.7663    0.7960 H   0  0  0  0  0
    4.9582   -1.0867   -0.0482 H   0  0  0  0  0
    5.8482    0.3652    0.3345 H   0  0  0  0  0
    6.6724   -0.5232   -1.7650 H   0  0  0  0  0
    5.0536   -0.6425   -2.4205 H   0  0  0  0  0
    5.7497    1.1832   -3.4782 H   0  0  0  0  0
    3.7999    1.9970   -2.7344 H   0  0  0  0  0
    4.8733    2.6072    0.0513 H   0  0  0  0  0
    3.2259    2.8245   -0.5136 H   0  0  0  0  0
    5.0370    3.5387   -4.7255 H   0  0  0  0  0
    5.2760    7.0893   -1.9276 H   0  0  0  0  0
    4.8484    4.8898   -0.5865 H   0  0  0  0  0
    6.9335    1.6073   -4.7927 H   0  0  0  0  0
    8.5638    1.0177   -4.5198 H   0  0  0  0  0
    8.4137    2.3823   -6.5008 H   0  0  0  0  0
    7.7007    3.7550   -5.6232 H   0  0  0  0  0
   10.8850    4.2157   -3.5780 H   0  0  0  0  0
    9.2729    4.9305   -3.7970 H   0  0  0  0  0
    9.9953    2.1722   -2.6727 H   0  0  0  0  0
    9.2461    3.5263   -1.8222 H   0  0  0  0  0
   12.9366    6.3178   -6.3280 H   0  0  0  0  0
   10.4918    4.8897   -9.5437 H   0  0  0  0  0
    9.2626    3.5571   -7.9253 H   0  0  0  0  0
  1  2  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  2  9  1  0  0  0
  2  3  1  0  0  0
  2 39  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 40  1  0  0  0
  5  6  2  0  0  0
  5 41  1  0  0  0
  6  7  1  0  0  0
  6 42  1  0  0  0
  7  8  2  0  0  0
  7 43  1  0  0  0
  8 44  1  0  0  0
  9 10  1  0  0  0
  9 45  1  0  0  0
 10 15  1  0  0  0
 10 11  1  0  0  0
 10 46  1  0  0  0
 11 12  1  0  0  0
 11 47  1  0  0  0
 11 48  1  0  0  0
 12 13  1  0  0  0
 12 49  1  0  0  0
 12 50  1  0  0  0
 13 14  1  0  0  0
 13 21  1  0  0  0
 13 51  1  0  0  0
 14 15  1  0  0  0
 14 16  1  0  0  0
 14 52  1  0  0  0
 15 53  1  0  0  0
 15 54  1  0  0  0
 16 17  2  0  0  0
 16 20  1  0  0  0
 17 18  1  0  0  0
 17 55  1  0  0  0
 18 19  1  0  0  0
 19 20  2  0  0  0
 19 56  1  0  0  0
 20 57  1  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 23 28  1  0  0  0
 23 24  1  0  0  0
 24 25  1  0  0  0
 24 58  1  0  0  0
 24 59  1  0  0  0
 25 26  1  0  0  0
 25 60  1  0  0  0
 25 61  1  0  0  0
 26 27  1  0  0  0
 26 29  1  0  0  0
 27 28  1  0  0  0
 27 62  1  0  0  0
 27 63  1  0  0  0
 28 64  1  0  0  0
 28 65  1  0  0  0
 29 30  2  0  0  0
 29 34  1  0  0  0
 30 31  1  0  0  0
 31 32  2  0  0  0
 31 66  1  0  0  0
 32 33  1  0  0  0
 32 35  1  0  0  0
 33 34  2  0  0  0
 33 67  1  0  0  0
 34 68  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1940371

>  <PubChem CID>
57400009

>  <Formula>
C28H33ClN4OS

>  <Molecular Weight>
509.109000

>  <IUPAC Name>
[4-(5-chloropyridin-2-yl)piperazin-1-yl]-[(1S,2S,4R)-4-[[(1R)-1-phenylethyl]amino]-2-thiophen-3-ylcyclohexyl]methanone

>  <XlogP>
5.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC(C1=CC=CC=C1)NC2CCC(C(C2)C3=CSC=C3)C(=O)N4CCN(CC4)C5=NC=C(C=C5)Cl

>  <Isomeric SMILES>
C[C@H](C1=CC=CC=C1)N[C@@H]2CC[C@@H]([C@H](C2)C3=CSC=C3)C(=O)N4CCN(CC4)C5=NC=C(C=C5)Cl

>  <InChI Std. ID>
InChI=1S/C28H33ClN4OS/c1-20(21-5-3-2-4-6-21)31-24-8-9-25(26(17-24)22-11-16-35-19-22)28(34)33-14-12-32(13-15-33)27-10-7-23(29)18-30-27/h2-7,10-11,16,18-20,24-26,31H,8-9,12-15,17H2,1H3/t20-,24-,25+,26-/m1/s1

>  <InChI Key>
LEHHYQLIWLBROC-YEHREXKJSA-N

