
 CHEMBL1940534

 71 75  0  0  0  0  0  0  0  0999 V2000
    0.9181   -1.3353   -0.8713 C   0  0  0  0  0
    2.4388   -1.2889   -0.5446 C   0  0  0  0  0
    2.5275   -1.4663    0.9909 C   0  0  0  0  0
    3.1031   -2.4234   -1.3531 C   0  0  0  0  0
    3.0483   -2.4031   -2.7652 C   0  0  0  0  0
    3.6407   -3.4093   -3.5319 C   0  0  0  0  0
    4.2990   -4.4507   -2.8991 C   0  0  0  0  0
    4.3686   -4.5091   -1.5146 C   0  0  0  0  0
    3.7692   -3.5053   -0.7465 C   0  0  0  0  0
    4.8784   -5.4113   -3.6314 F   0  0  0  0  0
    2.9353    0.0478   -0.9892 N   0  0  0  0  0
    4.1368    0.5973   -0.3261 C   0  0  0  0  0
    5.4281   -0.1898   -0.5670 C   0  0  0  0  0
    5.9036   -0.1373   -2.0167 C   0  0  0  0  0
    6.0490    1.2834   -2.5889 C   0  0  0  0  0
    4.8385    2.1866   -2.2394 C   0  0  0  0  0
    4.3678    2.0563   -0.7782 C   0  0  0  0  0
    5.0013    3.6482   -2.6428 C   0  0  0  0  0
    4.2259    4.2818   -3.5992 C   0  0  0  0  0
    4.6623    5.9166   -3.8475 S   0  0  0  0  0
    5.8787    5.8290   -2.6558 C   0  0  0  0  0
    5.9322    4.5844   -2.0695 C   0  0  0  0  0
    7.4048    1.8690   -2.1646 C   0  0  0  0  0
    7.7222    1.8612   -0.9722 O   0  0  0  0  0
    8.2245    2.4653   -3.1145 N   0  0  0  0  0
    8.1134    2.3030   -4.5680 C   0  0  0  0  0
    8.5694    3.5429   -5.3514 C   0  0  0  0  0
    9.8981    4.0276   -4.9111 N   0  0  0  0  0
    9.9857    4.2240   -3.4491 C   0  0  0  0  0
    9.5351    2.9639   -2.6830 C   0  0  0  0  0
   10.3638    5.0752   -5.7266 C   0  0  0  0  0
    9.7358    5.3019   -6.9072 N   0  0  0  0  0
   10.1866    6.2849   -7.7249 C   0  0  0  0  0
   11.2640    7.0878   -7.4307 C   0  0  0  0  0
   11.9285    6.8641   -6.2365 C   0  0  0  0  0
   11.4812    5.8430   -5.3879 C   0  0  0  0  0
   11.7787    8.3197   -8.5080 Cl  0  0  0  0  0
    0.7059   -1.1297   -1.9269 H   0  0  0  0  0
    0.3596   -0.5978   -0.2819 H   0  0  0  0  0
    0.4968   -2.3232   -0.6441 H   0  0  0  0  0
    2.0330   -0.6387    1.5141 H   0  0  0  0  0
    3.5598   -1.5174    1.3523 H   0  0  0  0  0
    2.0287   -2.3884    1.3143 H   0  0  0  0  0
    2.5560   -1.5785   -3.2777 H   0  0  0  0  0
    3.5979   -3.3774   -4.6164 H   0  0  0  0  0
    4.8922   -5.3316   -1.0387 H   0  0  0  0  0
    3.8513   -3.5851    0.3340 H   0  0  0  0  0
    2.1782    0.7197   -0.8591 H   0  0  0  0  0
    3.9504    0.6492    0.7527 H   0  0  0  0  0
    5.3254   -1.2310   -0.2534 H   0  0  0  0  0
    6.2079    0.2175    0.0875 H   0  0  0  0  0
    6.8550   -0.6773   -2.0994 H   0  0  0  0  0
    5.1937   -0.6798   -2.6474 H   0  0  0  0  0
    6.0399    1.1418   -3.6685 H   0  0  0  0  0
    4.0078    1.8004   -2.8511 H   0  0  0  0  0
    5.1092    2.5147   -0.1090 H   0  0  0  0  0
    3.4470    2.6380   -0.6342 H   0  0  0  0  0
    3.4128    3.8610   -4.1745 H   0  0  0  0  0
    6.4896    6.6928   -2.4310 H   0  0  0  0  0
    6.6336    4.3496   -1.2760 H   0  0  0  0  0
    7.0950    2.0837   -4.8810 H   0  0  0  0  0
    8.7340    1.4383   -4.8339 H   0  0  0  0  0
    8.5817    3.2564   -6.4106 H   0  0  0  0  0
    7.8248    4.3389   -5.2147 H   0  0  0  0  0
   11.0128    4.4318   -3.1328 H   0  0  0  0  0
    9.3567    5.0737   -3.1541 H   0  0  0  0  0
   10.2533    2.1502   -2.8478 H   0  0  0  0  0
    9.5369    3.1848   -1.6097 H   0  0  0  0  0
    9.6293    6.4005   -8.6497 H   0  0  0  0  0
   12.7920    7.4610   -5.9591 H   0  0  0  0  0
   12.0380    5.6620   -4.4768 H   0  0  0  0  0
  1  2  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  2 11  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 41  1  0  0  0
  3 42  1  0  0  0
  3 43  1  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5 44  1  0  0  0
  6  7  2  0  0  0
  6 45  1  0  0  0
  7  8  1  0  0  0
  7 10  1  0  0  0
  8  9  2  0  0  0
  8 46  1  0  0  0
  9 47  1  0  0  0
 11 12  1  0  0  0
 11 48  1  0  0  0
 12 17  1  0  0  0
 12 13  1  0  0  0
 12 49  1  0  0  0
 13 14  1  0  0  0
 13 50  1  0  0  0
 13 51  1  0  0  0
 14 15  1  0  0  0
 14 52  1  0  0  0
 14 53  1  0  0  0
 15 16  1  0  0  0
 15 23  1  0  0  0
 15 54  1  0  0  0
 16 17  1  0  0  0
 16 18  1  0  0  0
 16 55  1  0  0  0
 17 56  1  0  0  0
 17 57  1  0  0  0
 18 19  2  0  0  0
 18 22  1  0  0  0
 19 20  1  0  0  0
 19 58  1  0  0  0
 20 21  1  0  0  0
 21 22  2  0  0  0
 21 59  1  0  0  0
 22 60  1  0  0  0
 23 25  1  0  0  0
 23 24  2  0  0  0
 25 30  1  0  0  0
 25 26  1  0  0  0
 26 27  1  0  0  0
 26 61  1  0  0  0
 26 62  1  0  0  0
 27 28  1  0  0  0
 27 63  1  0  0  0
 27 64  1  0  0  0
 28 29  1  0  0  0
 28 31  1  0  0  0
 29 30  1  0  0  0
 29 65  1  0  0  0
 29 66  1  0  0  0
 30 67  1  0  0  0
 30 68  1  0  0  0
 31 32  2  0  0  0
 31 36  1  0  0  0
 32 33  1  0  0  0
 33 34  2  0  0  0
 33 69  1  0  0  0
 34 35  1  0  0  0
 34 37  1  0  0  0
 35 36  2  0  0  0
 35 70  1  0  0  0
 36 71  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1940534

>  <PubChem CID>
57401832

>  <Formula>
C29H34ClFN4OS

>  <Molecular Weight>
541.126000

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

>  <XlogP>
5.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

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

>  <Isomeric SMILES>
CC(C)(C1=CC=C(C=C1)F)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/C29H34ClFN4OS/c1-29(2,21-3-6-23(31)7-4-21)33-24-8-9-25(26(17-24)20-11-16-37-19-20)28(36)35-14-12-34(13-15-35)27-10-5-22(30)18-32-27/h3-7,10-11,16,18-19,24-26,33H,8-9,12-15,17H2,1-2H3/t24-,25+,26-/m1/s1

>  <InChI Key>
PISSSQWQPKYCQO-UODIDJSMSA-N

