
 CHEMBL1940525

 73 78  0  0  0  0  0  0  0  0999 V2000
    5.0825    3.0599   -8.0806 C   0  0  0  0  0
    4.0442    3.9184   -7.6163 O   0  0  0  0  0
    4.0003    4.0868   -6.2604 C   0  0  0  0  0
    4.3036    3.1003   -5.3282 C   0  0  0  0  0
    4.2166    3.3818   -3.9602 C   0  0  0  0  0
    3.8632    4.6551   -3.4820 C   0  0  0  0  0
    3.5201    5.6188   -4.4460 C   0  0  0  0  0
    3.5706    5.3352   -5.8155 C   0  0  0  0  0
    3.8723    4.9901   -1.9912 C   0  0  0  0  0
    2.5513    5.4552   -1.3925 C   0  0  0  0  0
    3.1001    4.1164   -1.0237 C   0  0  0  0  0
    5.0699    5.7349   -1.5253 N   0  0  0  0  0
    6.1537    4.9340   -0.9339 C   0  0  0  0  0
    6.9860    4.1433   -1.9468 C   0  0  0  0  0
    7.7906    5.0328   -2.8895 C   0  0  0  0  0
    8.6924    6.0470   -2.1647 C   0  0  0  0  0
    7.9612    6.7853   -1.0153 C   0  0  0  0  0
    7.1025    5.8502   -0.1358 C   0  0  0  0  0
    8.8995    7.6703   -0.2035 C   0  0  0  0  0
    9.5693    7.2988    0.9507 C   0  0  0  0  0
   10.5892    8.5261    1.5634 S   0  0  0  0  0
   10.1527    9.5882    0.3007 C   0  0  0  0  0
    9.2475    9.0166   -0.5658 C   0  0  0  0  0
    9.9767    5.3514   -1.6816 C   0  0  0  0  0
    9.8998    4.3088   -1.0266 O   0  0  0  0  0
   11.2132    5.9363   -1.9562 N   0  0  0  0  0
   11.4163    6.9821   -2.9728 C   0  0  0  0  0
   12.7651    7.7173   -2.8587 C   0  0  0  0  0
   13.8883    6.7696   -2.7640 N   0  0  0  0  0
   13.7220    5.8848   -1.5884 C   0  0  0  0  0
   12.3940    5.1057   -1.6463 C   0  0  0  0  0
   14.2728    6.1149   -3.9410 C   0  0  0  0  0
   14.5158    4.7849   -3.9039 N   0  0  0  0  0
   14.8873    4.1515   -5.0446 C   0  0  0  0  0
   15.0409    4.7864   -6.2602 C   0  0  0  0  0
   14.8183    6.1512   -6.3064 C   0  0  0  0  0
   14.4443    6.8195   -5.1363 C   0  0  0  0  0
   15.5000    3.9191   -7.6655 Cl  0  0  0  0  0
    5.1064    3.1262   -9.1726 H   0  0  0  0  0
    4.8869    2.0150   -7.8211 H   0  0  0  0  0
    6.0596    3.3822   -7.7031 H   0  0  0  0  0
    4.5975    2.1010   -5.6301 H   0  0  0  0  0
    4.4524    2.5926   -3.2482 H   0  0  0  0  0
    3.2078    6.6101   -4.1243 H   0  0  0  0  0
    3.2920    6.0988   -6.5377 H   0  0  0  0  0
    1.6666    5.4785   -2.0184 H   0  0  0  0  0
    2.5754    6.2354   -0.6400 H   0  0  0  0  0
    3.4632    3.9950   -0.0104 H   0  0  0  0  0
    2.5863    3.2416   -1.4052 H   0  0  0  0  0
    5.4196    6.3228   -2.2785 H   0  0  0  0  0
    5.7217    4.2276   -0.2158 H   0  0  0  0  0
    6.3636    3.4672   -2.5300 H   0  0  0  0  0
    7.6620    3.4778   -1.3983 H   0  0  0  0  0
    8.3942    4.3992   -3.5509 H   0  0  0  0  0
    7.0996    5.5797   -3.5433 H   0  0  0  0  0
    8.9431    6.7857   -2.9278 H   0  0  0  0  0
    7.2532    7.4752   -1.4987 H   0  0  0  0  0
    7.7527    5.2070    0.4712 H   0  0  0  0  0
    6.5239    6.4470    0.5826 H   0  0  0  0  0
    9.5280    6.3476    1.4669 H   0  0  0  0  0
   10.5820   10.5795    0.2555 H   0  0  0  0  0
    8.8581    9.5368   -1.4316 H   0  0  0  0  0
   10.6329    7.7381   -2.8979 H   0  0  0  0  0
   11.3226    6.4973   -3.9517 H   0  0  0  0  0
   12.8782    8.4332   -3.6788 H   0  0  0  0  0
   12.7562    8.3231   -1.9425 H   0  0  0  0  0
   14.5743    5.2067   -1.4585 H   0  0  0  0  0
   13.7127    6.5195   -0.6922 H   0  0  0  0  0
   12.4333    4.3234   -2.4132 H   0  0  0  0  0
   12.2425    4.6006   -0.6853 H   0  0  0  0  0
   15.0607    3.0849   -4.9370 H   0  0  0  0  0
   14.9418    6.7045   -7.2320 H   0  0  0  0  0
   14.3145    7.8953   -5.1734 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  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 42  1  0  0  0
  5  6  2  0  0  0
  5 43  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 44  1  0  0  0
  8 45  1  0  0  0
  9 11  1  0  0  0
  9 10  1  0  0  0
  9 12  1  0  0  0
 10 11  1  0  0  0
 10 46  1  0  0  0
 10 47  1  0  0  0
 11 48  1  0  0  0
 11 49  1  0  0  0
 12 13  1  0  0  0
 12 50  1  0  0  0
 13 18  1  0  0  0
 13 14  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 54  1  0  0  0
 15 55  1  0  0  0
 16 17  1  0  0  0
 16 24  1  0  0  0
 16 56  1  0  0  0
 17 18  1  0  0  0
 17 19  1  0  0  0
 17 57  1  0  0  0
 18 58  1  0  0  0
 18 59  1  0  0  0
 19 20  2  0  0  0
 19 23  1  0  0  0
 20 21  1  0  0  0
 20 60  1  0  0  0
 21 22  1  0  0  0
 22 23  2  0  0  0
 22 61  1  0  0  0
 23 62  1  0  0  0
 24 26  1  0  0  0
 24 25  2  0  0  0
 26 31  1  0  0  0
 26 27  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 65  1  0  0  0
 28 66  1  0  0  0
 29 30  1  0  0  0
 29 32  1  0  0  0
 30 31  1  0  0  0
 30 67  1  0  0  0
 30 68  1  0  0  0
 31 69  1  0  0  0
 31 70  1  0  0  0
 32 33  2  0  0  0
 32 37  1  0  0  0
 33 34  1  0  0  0
 34 35  2  0  0  0
 34 71  1  0  0  0
 35 36  1  0  0  0
 35 38  1  0  0  0
 36 37  2  0  0  0
 36 72  1  0  0  0
 37 73  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1940525

>  <PubChem CID>
57398360

>  <Formula>
C30H35ClN4O2S

>  <Molecular Weight>
551.146000

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

>  <XlogP>
4.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
COC1=CC=C(C=C1)C2(CC2)NC3CCC(C(C3)C4=CSC=C4)C(=O)N5CCN(CC5)C6=NC=C(C=C6)Cl

>  <Isomeric SMILES>
COC1=CC=C(C=C1)C2(CC2)N[C@@H]3CC[C@@H]([C@H](C3)C4=CSC=C4)C(=O)N5CCN(CC5)C6=NC=C(C=C6)Cl

>  <InChI Std. ID>
InChI=1S/C30H35ClN4O2S/c1-37-25-6-2-22(3-7-25)30(11-12-30)33-24-5-8-26(27(18-24)21-10-17-38-20-21)29(36)35-15-13-34(14-16-35)28-9-4-23(31)19-32-28/h2-4,6-7,9-10,17,19-20,24,26-27,33H,5,8,11-16,18H2,1H3/t24-,26+,27-/m1/s1

>  <InChI Key>
CFKXYDIIHXGQEA-FXVJXKIMSA-N

