
 CHEMBL1940355

 73 77  0  0  0  0  0  0  0  0999 V2000
    0.8701    0.6768   -2.6227 C   0  0  0  0  0
    1.6879    1.1791   -1.4215 C   0  0  0  0  0
    0.9154    0.9717   -0.1337 C   0  0  0  0  0
    0.5451   -0.3121    0.2992 C   0  0  0  0  0
   -0.2239   -0.4888    1.4543 C   0  0  0  0  0
   -0.6274    0.6150    2.2040 C   0  0  0  0  0
   -0.2390    1.8929    1.7966 C   0  0  0  0  0
    0.5252    2.0728    0.6395 C   0  0  0  0  0
   -1.3896    0.5825    3.3384 O   0  0  0  0  0
   -1.8618   -0.6923    3.7558 C   0  0  0  0  0
    2.9869    0.4936   -1.4234 N   0  0  0  0  0
    4.0393    1.1199   -0.6009 C   0  0  0  0  0
    5.2978    0.2331   -0.6774 C   0  0  0  0  0
    5.9909    0.2584   -2.0499 C   0  0  0  0  0
    6.3337    1.6915   -2.5273 C   0  0  0  0  0
    5.0650    2.5768   -2.4217 C   0  0  0  0  0
    4.4251    2.5505   -1.0234 C   0  0  0  0  0
    5.1127    3.9783   -3.0064 C   0  0  0  0  0
    6.1215    4.9163   -2.9044 C   0  0  0  0  0
    5.7481    6.4010   -3.6749 S   0  0  0  0  0
    4.2097    5.8339   -4.1429 C   0  0  0  0  0
    3.9988    4.5364   -3.7362 C   0  0  0  0  0
    7.5694    2.1669   -1.7520 C   0  0  0  0  0
    7.4822    3.0100   -0.8602 O   0  0  0  0  0
    8.7925    1.5592   -2.0349 N   0  0  0  0  0
    9.1216    0.7858   -3.2352 C   0  0  0  0  0
    9.9565    1.6217   -4.2315 C   0  0  0  0  0
   11.1334    2.2592   -3.5721 N   0  0  0  0  0
   10.8015    2.9578   -2.2986 C   0  0  0  0  0
    9.9928    2.0501   -1.3546 C   0  0  0  0  0
   11.9833    2.9414   -4.4697 C   0  0  0  0  0
   12.4751    2.2894   -5.6180 C   0  0  0  0  0
   13.3069    2.9382   -6.5409 C   0  0  0  0  0
   13.6848    4.2553   -6.3215 C   0  0  0  0  0
   13.2496    4.9197   -5.1831 C   0  0  0  0  0
   12.4155    4.2633   -4.2682 C   0  0  0  0  0
   14.6979    5.0615   -7.4530 Cl  0  0  0  0  0
    1.3686    0.9345   -3.5640 H   0  0  0  0  0
   -0.1244    1.1370   -2.6383 H   0  0  0  0  0
    0.7332   -0.4107   -2.6062 H   0  0  0  0  0
    1.8207    2.2514   -1.5981 H   0  0  0  0  0
    0.8550   -1.1850   -0.2707 H   0  0  0  0  0
   -0.4897   -1.5015    1.7362 H   0  0  0  0  0
   -0.5408    2.7578    2.3811 H   0  0  0  0  0
    0.8039    3.0814    0.3453 H   0  0  0  0  0
   -2.4771   -0.5453    4.6486 H   0  0  0  0  0
   -1.0295   -1.3495    4.0295 H   0  0  0  0  0
   -2.4936   -1.1523    2.9888 H   0  0  0  0  0
    3.3024    0.3769   -2.3821 H   0  0  0  0  0
    3.7059    1.1367    0.4436 H   0  0  0  0  0
    5.0450   -0.8036   -0.4209 H   0  0  0  0  0
    6.0118    0.5664    0.0876 H   0  0  0  0  0
    6.8877   -0.3672   -1.9862 H   0  0  0  0  0
    5.3470   -0.2194   -2.7974 H   0  0  0  0  0
    6.6062    1.6700   -3.5886 H   0  0  0  0  0
    4.3472    2.0743   -3.0892 H   0  0  0  0  0
    5.1161    2.9667   -0.2805 H   0  0  0  0  0
    3.5545    3.2143   -0.9825 H   0  0  0  0  0
    7.0727    4.8361   -2.4004 H   0  0  0  0  0
    3.5302    6.4757   -4.6879 H   0  0  0  0  0
    3.0736    4.0081   -3.9322 H   0  0  0  0  0
    8.2326    0.4028   -3.7382 H   0  0  0  0  0
    9.7033   -0.0829   -2.9046 H   0  0  0  0  0
   10.2622    0.9439   -5.0324 H   0  0  0  0  0
    9.3216    2.4037   -4.6690 H   0  0  0  0  0
   11.7215    3.2471   -1.7763 H   0  0  0  0  0
   10.2126    3.8580   -2.5133 H   0  0  0  0  0
   10.5883    1.1755   -1.0654 H   0  0  0  0  0
    9.7410    2.5930   -0.4394 H   0  0  0  0  0
   12.2363    1.2459   -5.8023 H   0  0  0  0  0
   13.6571    2.4020   -7.4184 H   0  0  0  0  0
   13.5480    5.9476   -4.9954 H   0  0  0  0  0
   12.1002    4.8360   -3.3995 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  3  1  0  0  0
  2 41  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 10  1  0  0  0
 10 46  1  0  0  0
 10 47  1  0  0  0
 10 48  1  0  0  0
 11 12  1  0  0  0
 11 49  1  0  0  0
 12 17  1  0  0  0
 12 13  1  0  0  0
 12 50  1  0  0  0
 13 14  1  0  0  0
 13 51  1  0  0  0
 13 52  1  0  0  0
 14 15  1  0  0  0
 14 53  1  0  0  0
 14 54  1  0  0  0
 15 16  1  0  0  0
 15 23  1  0  0  0
 15 55  1  0  0  0
 16 17  1  0  0  0
 16 18  1  0  0  0
 16 56  1  0  0  0
 17 57  1  0  0  0
 17 58  1  0  0  0
 18 19  2  0  0  0
 18 22  1  0  0  0
 19 20  1  0  0  0
 19 59  1  0  0  0
 20 21  1  0  0  0
 21 22  2  0  0  0
 21 60  1  0  0  0
 22 61  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 62  1  0  0  0
 26 63  1  0  0  0
 27 28  1  0  0  0
 27 64  1  0  0  0
 27 65  1  0  0  0
 28 29  1  0  0  0
 28 31  1  0  0  0
 29 30  1  0  0  0
 29 66  1  0  0  0
 29 67  1  0  0  0
 30 68  1  0  0  0
 30 69  1  0  0  0
 31 32  2  0  0  0
 31 36  1  0  0  0
 32 33  1  0  0  0
 32 70  1  0  0  0
 33 34  2  0  0  0
 33 71  1  0  0  0
 34 35  1  0  0  0
 34 37  1  0  0  0
 35 36  2  0  0  0
 35 72  1  0  0  0
 36 73  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1940355

>  <PubChem CID>
57391210

>  <Formula>
C30H36ClN3O2S

>  <Molecular Weight>
538.147000

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

>  <XlogP>
5.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

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

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

>  <InChI Std. ID>
InChI=1S/C30H36ClN3O2S/c1-21(22-3-10-27(36-2)11-4-22)32-25-7-12-28(29(19-25)23-13-18-37-20-23)30(35)34-16-14-33(15-17-34)26-8-5-24(31)6-9-26/h3-6,8-11,13,18,20-21,25,28-29,32H,7,12,14-17,19H2,1-2H3/t21-,25-,28+,29-/m1/s1

>  <InChI Key>
PBRDPTAWEZZLAO-KBTVXYBOSA-N

