
 CHEMBL1083880

 91 96  0  0  0  0  0  0  0  0999 V2000
   10.0279   16.9267    0.7901 C   0  0  0  0  0
    9.9202   15.4494    0.5422 C   0  0  0  0  0
   11.0707   14.6974    0.2649 C   0  0  0  0  0
   10.9626   13.3019    0.0996 C   0  0  0  0  0
    9.7371   12.6465    0.2049 C   0  0  0  0  0
    8.5855   13.4219    0.4784 C   0  0  0  0  0
    8.6882   14.8070    0.6529 C   0  0  0  0  0
    9.8885   11.2277    0.0289 C   0  0  0  0  0
   11.1997   10.8318   -0.1633 C   0  0  0  0  0
   12.2357   12.1959   -0.2328 S   0  0  0  0  0
   11.7904    9.4991   -0.2822 C   0  0  0  0  0
   12.9473    9.2909   -0.6410 O   0  0  0  0  0
   10.9534    8.4564    0.0886 N   0  0  0  0  0
   11.3216    7.0397   -0.0814 C   0  0  0  0  0
   12.6570    6.6802    0.6131 C   0  0  0  0  0
   12.3216    5.7431    1.7688 C   0  0  0  0  0
   11.0366    5.0634    1.3507 C   0  0  0  0  0
   10.2638    6.1741    0.6538 C   0  0  0  0  0
   11.2884    6.7029   -1.6186 C   0  0  0  0  0
   10.9919    7.5492   -2.4620 O   0  0  0  0  0
   11.5107    5.3800   -1.9541 N   0  0  0  0  0
   11.6285    4.8651   -3.3277 C   0  0  0  0  0
   10.5139    5.3225   -4.2939 C   0  0  0  0  0
    9.0965    5.0170   -3.7942 C   0  0  0  0  0
    8.0464    5.6673   -4.7098 C   0  0  0  0  0
    6.6522    5.3539   -4.3427 N   0  0  0  0  0
    6.2840    5.7779   -2.9769 C   0  0  0  0  0
    6.2717    7.3022   -2.7646 C   0  0  0  0  0
    5.4339    7.9988   -3.7492 N   0  0  0  0  0
    5.5977    7.5401   -5.1341 C   0  0  0  0  0
    5.7046    6.0070   -5.2788 C   0  0  0  0  0
    5.1043    9.3571   -3.6008 C   0  0  0  0  0
    4.9680   10.0785   -4.5899 O   0  0  0  0  0
    4.9218    9.8908   -2.2579 C   0  0  0  0  0
    4.3076    9.3168   -1.1512 C   0  0  0  0  0
    4.3271   10.2486   -0.0887 C   0  0  0  0  0
    4.9158   11.3941   -0.5686 C   0  0  0  0  0
    5.2526   11.1814   -1.8814 N   0  0  0  0  0
    5.8749   12.1746   -2.7335 C   0  0  0  0  0
   13.0163    5.1817   -3.9341 C   0  0  0  0  0
   14.1523    4.5303   -3.1774 C   0  0  0  0  0
   14.4955    3.1905   -3.4046 C   0  0  0  0  0
   15.5295    2.5926   -2.6804 C   0  0  0  0  0
   16.2202    3.3226   -1.7148 C   0  0  0  0  0
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    9.1549   17.4520    0.3895 H   0  0  0  0  0
   10.9138   17.3461    0.3015 H   0  0  0  0  0
   10.0979   17.1199    1.8653 H   0  0  0  0  0
   12.0433   15.1773    0.1892 H   0  0  0  0  0
    7.6171   12.9383    0.5784 H   0  0  0  0  0
    7.7924   15.3785    0.8871 H   0  0  0  0  0
    9.0498   10.5460    0.0794 H   0  0  0  0  0
    9.9678    8.6601    0.1156 H   0  0  0  0  0
   13.1948    7.5443    1.0160 H   0  0  0  0  0
   13.3399    6.1777   -0.0735 H   0  0  0  0  0
   13.1272    5.0287    1.9636 H   0  0  0  0  0
   12.1599    6.3245    2.6841 H   0  0  0  0  0
   11.2430    4.2354    0.6651 H   0  0  0  0  0
   10.4905    4.6568    2.2068 H   0  0  0  0  0
    9.4966    5.7673   -0.0136 H   0  0  0  0  0
    9.7419    6.7650    1.4185 H   0  0  0  0  0
   11.9457    4.7933   -1.2543 H   0  0  0  0  0
   11.5343    3.7762   -3.2199 H   0  0  0  0  0
   10.6552    4.8180   -5.2590 H   0  0  0  0  0
   10.6095    6.3934   -4.5051 H   0  0  0  0  0
    8.9849    5.3991   -2.7758 H   0  0  0  0  0
    8.9454    3.9317   -3.7582 H   0  0  0  0  0
    8.2197    5.3006   -5.7301 H   0  0  0  0  0
    8.2228    6.7488   -4.7341 H   0  0  0  0  0
    6.9237    5.2985   -2.2291 H   0  0  0  0  0
    5.2767    5.3910   -2.7672 H   0  0  0  0  0
    5.9368    7.5011   -1.7471 H   0  0  0  0  0
    7.2838    7.7167   -2.8443 H   0  0  0  0  0
    4.7460    7.8953   -5.7271 H   0  0  0  0  0
    6.4948    8.0241   -5.5386 H   0  0  0  0  0
    4.7108    5.5728   -5.1039 H   0  0  0  0  0
    5.9561    5.7507   -6.3154 H   0  0  0  0  0
    3.8698    8.3268   -1.1229 H   0  0  0  0  0
    3.9265   10.1114    0.9075 H   0  0  0  0  0
    5.0949   12.3486   -0.0908 H   0  0  0  0  0
    5.1745   12.4374   -3.5298 H   0  0  0  0  0
    6.7991   11.7557   -3.1389 H   0  0  0  0  0
    6.1055   13.0657   -2.1435 H   0  0  0  0  0
   13.1742    6.2688   -3.9780 H   0  0  0  0  0
   13.0553    4.8281   -4.9749 H   0  0  0  0  0
   13.9680    2.6052   -4.1546 H   0  0  0  0  0
   15.7993    1.5572   -2.8721 H   0  0  0  0  0
   17.0237    2.8566   -1.1502 H   0  0  0  0  0
   16.4285    5.2302   -0.7347 H   0  0  0  0  0
   14.6318    6.3067   -2.0386 H   0  0  0  0  0
  1  2  1  0  0  0
  1 47  1  0  0  0
  1 48  1  0  0  0
  1 49  1  0  0  0
  2  7  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
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  7 52  1  0  0  0
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  8 53  1  0  0  0
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 46 91  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1083880

>  <PubChem CID>
46236510

>  <Formula>
C37H45N5O3S

>  <Molecular Weight>
639.859000

>  <IUPAC Name>
6-methyl-N-[1-[[(2S)-5-[4-(1-methylpyrrole-2-carbonyl)piperazin-1-yl]-1-phenylpentan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide

>  <XlogP>
6.1

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=CC2=C(C=C1)C=C(S2)C(=O)NC3(CCCC3)C(=O)NC(CCCN4CCN(CC4)C(=O)C5=CC=CN5C)CC6=CC=CC=C6

>  <Isomeric SMILES>
CC1=CC2=C(C=C1)C=C(S2)C(=O)NC3(CCCC3)C(=O)N[C@@H](CCCN4CCN(CC4)C(=O)C5=CC=CN5C)CC6=CC=CC=C6

>  <InChI Std. ID>
InChI=1S/C37H45N5O3S/c1-27-14-15-29-26-33(46-32(29)24-27)34(43)39-37(16-6-7-17-37)36(45)38-30(25-28-10-4-3-5-11-28)12-8-19-41-20-22-42(23-21-41)35(44)31-13-9-18-40(31)2/h3-5,9-11,13-15,18,24,26,30H,6-8,12,16-17,19-23,25H2,1-2H3,(H,38,45)(H,39,43)/t30-/m0/s1

>  <InChI Key>
GEIAIWAMZLASTE-PMERELPUSA-N

