
 CHEMBL1940357

 72 76  0  0  0  0  0  0  0  0999 V2000
    2.3353    0.0035    1.7449 C   0  0  0  0  0
    2.1503   -0.5775    0.3339 C   0  0  0  0  0
    0.6801   -0.9816    0.1789 C   0  0  0  0  0
    0.2502   -2.2339    0.6441 C   0  0  0  0  0
   -1.1002   -2.5984    0.5769 C   0  0  0  0  0
   -2.0512   -1.7273    0.0429 C   0  0  0  0  0
   -1.6395   -0.4817   -0.4210 C   0  0  0  0  0
   -0.2914   -0.1125   -0.3478 C   0  0  0  0  0
   -3.3352   -2.1993    0.0363 O   0  0  0  0  0
   -4.3208   -1.3565   -0.5498 C   0  0  0  0  0
    2.5433    0.3885   -0.7066 N   0  0  0  0  0
    3.9787    0.6981   -0.7898 C   0  0  0  0  0
    4.6504   -0.2507   -1.8034 C   0  0  0  0  0
    6.0253    0.2462   -2.2670 C   0  0  0  0  0
    6.0231    1.6955   -2.8082 C   0  0  0  0  0
    4.6484    2.3710   -2.5975 C   0  0  0  0  0
    4.1365    2.1903   -1.1685 C   0  0  0  0  0
    4.5505    3.7939   -3.1131 C   0  0  0  0  0
    3.8872    4.1389   -4.2806 C   0  0  0  0  0
    3.9290    5.8143   -4.6089 S   0  0  0  0  0
    4.8204    6.1202   -3.1887 C   0  0  0  0  0
    5.0746    4.9685   -2.4795 C   0  0  0  0  0
    7.2045    2.4371   -2.1622 C   0  0  0  0  0
    7.0582    3.0338   -1.0921 O   0  0  0  0  0
    8.4582    2.3315   -2.7326 N   0  0  0  0  0
    8.7988    1.6880   -4.0075 C   0  0  0  0  0
    9.2733    2.7301   -5.0418 C   0  0  0  0  0
   10.4022    3.5183   -4.4874 N   0  0  0  0  0
   10.0494    4.1805   -3.2042 C   0  0  0  0  0
    9.5667    3.1297   -2.1823 C   0  0  0  0  0
   10.8983    4.4269   -5.4474 C   0  0  0  0  0
   10.6684    5.7506   -5.3136 N   0  0  0  0  0
   11.1347    6.5890   -6.2662 C   0  0  0  0  0
   11.8503    6.1748   -7.3688 C   0  0  0  0  0
   12.1001    4.8186   -7.4842 C   0  0  0  0  0
   11.6269    3.9318   -6.5251 C   0  0  0  0  0
   13.0006    4.2266   -8.8261 Cl  0  0  0  0  0
    3.3863    0.2027    1.9732 H   0  0  0  0  0
    1.9702   -0.6898    2.5112 H   0  0  0  0  0
    1.7824    0.9430    1.8663 H   0  0  0  0  0
    2.7604   -1.4828    0.2237 H   0  0  0  0  0
    0.9617   -2.9339    1.0760 H   0  0  0  0  0
   -1.4139   -3.5706    0.9490 H   0  0  0  0  0
   -2.3367    0.2350   -0.8413 H   0  0  0  0  0
   -0.0199    0.8735   -0.7139 H   0  0  0  0  0
   -5.2820   -1.8763   -0.4971 H   0  0  0  0  0
   -4.1020   -1.1681   -1.6064 H   0  0  0  0  0
   -4.4203   -0.4179    0.0061 H   0  0  0  0  0
    2.0306    1.2458   -0.5115 H   0  0  0  0  0
    4.4690    0.5674    0.1804 H   0  0  0  0  0
    4.0129   -0.3839   -2.6882 H   0  0  0  0  0
    4.7581   -1.2496   -1.3619 H   0  0  0  0  0
    6.7301    0.1413   -1.4317 H   0  0  0  0  0
    6.3957   -0.4245   -3.0527 H   0  0  0  0  0
    6.1704    1.6838   -3.8923 H   0  0  0  0  0
    3.9412    1.8137   -3.2337 H   0  0  0  0  0
    4.8065    2.6620   -0.4413 H   0  0  0  0  0
    3.1956    2.7439   -1.0467 H   0  0  0  0  0
    3.3666    3.4796   -4.9622 H   0  0  0  0  0
    5.1131    7.1293   -2.9353 H   0  0  0  0  0
    5.6176    4.9742   -1.5405 H   0  0  0  0  0
    7.9747    1.1037   -4.4152 H   0  0  0  0  0
    9.6126    0.9838   -3.7956 H   0  0  0  0  0
    9.5733    2.1957   -5.9505 H   0  0  0  0  0
    8.4393    3.3982   -5.2972 H   0  0  0  0  0
   10.9276    4.6915   -2.7902 H   0  0  0  0  0
    9.2510    4.9197   -3.3542 H   0  0  0  0  0
   10.3787    2.4316   -1.9466 H   0  0  0  0  0
    9.2822    3.6306   -1.2518 H   0  0  0  0  0
   10.9038    7.6388   -6.1090 H   0  0  0  0  0
   12.2018    6.8869   -8.1053 H   0  0  0  0  0
   11.8355    2.8709   -6.6023 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
 33 34  2  0  0  0
 33 70  1  0  0  0
 34 35  1  0  0  0
 34 71  1  0  0  0
 35 36  2  0  0  0
 35 37  1  0  0  0
 36 72  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1940357

>  <PubChem CID>
57396478

>  <Formula>
C29H35ClN4O2S

>  <Molecular Weight>
539.135000

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

>  <XlogP>
5.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

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

>  <InChI Std. ID>
InChI=1S/C29H35ClN4O2S/c1-20(21-3-6-25(36-2)7-4-21)32-24-5-8-26(27(18-24)22-10-16-37-19-22)29(35)34-14-12-33(13-15-34)28-17-23(30)9-11-31-28/h3-4,6-7,9-11,16-17,19-20,24,26-27,32H,5,8,12-15,18H2,1-2H3/t20-,24-,26+,27-/m1/s1

>  <InChI Key>
UROHBKKJZKBRDF-PBBMNAFMSA-N

