
 CHEMBL1940526

 76 81  0  0  0  0  0  0  0  0999 V2000
    7.0080    7.6565   -6.3926 C   0  0  0  0  0
    6.3082    8.2527   -5.3072 O   0  0  0  0  0
    6.7776    7.9860   -4.0518 C   0  0  0  0  0
    6.0748    8.5986   -3.0179 C   0  0  0  0  0
    6.4539    8.4038   -1.6845 C   0  0  0  0  0
    7.5464    7.5875   -1.3239 C   0  0  0  0  0
    8.2344    6.9861   -2.3968 C   0  0  0  0  0
    7.8631    7.1770   -3.7356 C   0  0  0  0  0
    7.9562    7.3589    0.1992 C   0  0  0  0  0
    9.3887    6.9084    0.6255 C   0  0  0  0  0
    9.7537    8.4003    0.7549 C   0  0  0  0  0
    8.2620    8.6603    1.0374 C   0  0  0  0  0
    6.9602    6.6005    0.9892 N   0  0  0  0  0
    6.4405    5.3794    0.3312 C   0  0  0  0  0
    7.4746    4.2616    0.1337 C   0  0  0  0  0
    7.9931    3.6423    1.4345 C   0  0  0  0  0
    6.9777    3.7281    2.5849 C   0  0  0  0  0
    5.5170    3.6530    2.0862 C   0  0  0  0  0
    5.2301    4.8601    1.1535 C   0  0  0  0  0
    5.0467    2.3385    1.4533 C   0  0  0  0  0
    5.7781    1.1853    1.2288 C   0  0  0  0  0
    4.8805   -0.0638    0.4780 S   0  0  0  0  0
    3.4676    0.8872    0.4694 C   0  0  0  0  0
    3.6820    2.1257    1.0296 C   0  0  0  0  0
    7.2594    2.7516    3.7344 C   0  0  0  0  0
    7.9829    1.7657    3.5717 O   0  0  0  0  0
    6.6284    3.0032    4.9580 N   0  0  0  0  0
    6.2966    4.3722    5.4005 C   0  0  0  0  0
    5.3066    4.4086    6.5775 C   0  0  0  0  0
    5.7577    3.5359    7.6675 N   0  0  0  0  0
    5.8936    2.1337    7.2087 C   0  0  0  0  0
    6.9079    2.0456    6.0491 C   0  0  0  0  0
    6.7242    3.9523    8.5793 C   0  0  0  0  0
    7.2964    3.0101    9.3644 N   0  0  0  0  0
    8.2006    3.3850   10.3043 C   0  0  0  0  0
    8.6011    4.6888   10.5063 C   0  0  0  0  0
    8.0350    5.6635    9.7059 C   0  0  0  0  0
    7.0828    5.2931    8.7490 C   0  0  0  0  0
    9.7530    5.0934   11.7090 Cl  0  0  0  0  0
    6.5178    7.9694   -7.3194 H   0  0  0  0  0
    6.9580    6.5637   -6.3421 H   0  0  0  0  0
    8.0459    8.0037   -6.4314 H   0  0  0  0  0
    5.2226    9.2332   -3.2482 H   0  0  0  0  0
    5.8775    8.8969   -0.9042 H   0  0  0  0  0
    9.0846    6.3389   -2.1913 H   0  0  0  0  0
    8.4455    6.6737   -4.4999 H   0  0  0  0  0
    9.9853    6.3549   -0.1033 H   0  0  0  0  0
    9.4557    6.3837    1.5868 H   0  0  0  0  0
   10.4423    8.6537    1.5647 H   0  0  0  0  0
   10.1164    8.8527   -0.1752 H   0  0  0  0  0
    8.0146    8.6147    2.1063 H   0  0  0  0  0
    7.8799    9.6058    0.6409 H   0  0  0  0  0
    6.1603    7.1952    1.2088 H   0  0  0  0  0
    6.0331    5.6505   -0.6491 H   0  0  0  0  0
    8.3211    4.5975   -0.4728 H   0  0  0  0  0
    7.0021    3.4698   -0.4629 H   0  0  0  0  0
    8.3120    2.6147    1.2319 H   0  0  0  0  0
    8.9101    4.1560    1.7471 H   0  0  0  0  0
    7.1413    4.7280    3.0058 H   0  0  0  0  0
    4.8524    3.7679    2.9547 H   0  0  0  0  0
    4.4178    4.6342    0.4515 H   0  0  0  0  0
    4.8237    5.6712    1.7750 H   0  0  0  0  0
    6.8137    0.9820    1.4594 H   0  0  0  0  0
    2.5468    0.4943    0.0609 H   0  0  0  0  0
    2.8939    2.8642    1.1185 H   0  0  0  0  0
    5.8661    4.9532    4.5831 H   0  0  0  0  0
    7.2436    4.8512    5.6768 H   0  0  0  0  0
    5.1135    5.4353    6.9033 H   0  0  0  0  0
    4.3358    4.0351    6.2245 H   0  0  0  0  0
    6.1552    1.4355    8.0117 H   0  0  0  0  0
    4.9126    1.8031    6.8421 H   0  0  0  0  0
    7.9222    2.2562    6.4096 H   0  0  0  0  0
    6.9051    1.0270    5.6447 H   0  0  0  0  0
    8.5957    2.5718   10.9056 H   0  0  0  0  0
    8.3129    6.7070    9.8194 H   0  0  0  0  0
    6.6437    6.0826    8.1528 H   0  0  0  0  0
  1  2  1  0  0  0
  1 40  1  0  0  0
  1 41  1  0  0  0
  1 42  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 43  1  0  0  0
  5  6  2  0  0  0
  5 44  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 45  1  0  0  0
  8 46  1  0  0  0
  9 12  1  0  0  0
  9 10  1  0  0  0
  9 13  1  0  0  0
 10 11  1  0  0  0
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 11 12  1  0  0  0
 11 49  1  0  0  0
 11 50  1  0  0  0
 12 51  1  0  0  0
 12 52  1  0  0  0
 13 14  1  0  0  0
 13 53  1  0  0  0
 14 19  1  0  0  0
 14 15  1  0  0  0
 14 54  1  0  0  0
 15 16  1  0  0  0
 15 55  1  0  0  0
 15 56  1  0  0  0
 16 17  1  0  0  0
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 16 58  1  0  0  0
 17 18  1  0  0  0
 17 25  1  0  0  0
 17 59  1  0  0  0
 18 19  1  0  0  0
 18 20  1  0  0  0
 18 60  1  0  0  0
 19 61  1  0  0  0
 19 62  1  0  0  0
 20 21  2  0  0  0
 20 24  1  0  0  0
 21 22  1  0  0  0
 21 63  1  0  0  0
 22 23  1  0  0  0
 23 24  2  0  0  0
 23 64  1  0  0  0
 24 65  1  0  0  0
 25 27  1  0  0  0
 25 26  2  0  0  0
 27 32  1  0  0  0
 27 28  1  0  0  0
 28 29  1  0  0  0
 28 66  1  0  0  0
 28 67  1  0  0  0
 29 30  1  0  0  0
 29 68  1  0  0  0
 29 69  1  0  0  0
 30 31  1  0  0  0
 30 33  1  0  0  0
 31 32  1  0  0  0
 31 70  1  0  0  0
 31 71  1  0  0  0
 32 72  1  0  0  0
 32 73  1  0  0  0
 33 34  2  0  0  0
 33 38  1  0  0  0
 34 35  1  0  0  0
 35 36  2  0  0  0
 35 74  1  0  0  0
 36 37  1  0  0  0
 36 39  1  0  0  0
 37 38  2  0  0  0
 37 75  1  0  0  0
 38 76  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1940526

>  <PubChem CID>
57400018

>  <Formula>
C31H37ClN4O2S

>  <Molecular Weight>
565.173000

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

>  <XlogP>
5.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
COC1=CC=C(C=C1)C2(CCC2)NC3CCC(C(C3)C4=CSC=C4)C(=O)N5CCN(CC5)C6=NC=C(C=C6)Cl

>  <Isomeric SMILES>
COC1=CC=C(C=C1)C2(CCC2)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/C31H37ClN4O2S/c1-38-26-7-3-23(4-8-26)31(12-2-13-31)34-25-6-9-27(28(19-25)22-11-18-39-21-22)30(37)36-16-14-35(15-17-36)29-10-5-24(32)20-33-29/h3-5,7-8,10-11,18,20-21,25,27-28,34H,2,6,9,12-17,19H2,1H3/t25-,27+,28-/m1/s1

>  <InChI Key>
FQBHXDNBIARQPD-FPNNDXFKSA-N

