
 CHEMBL1083855

 95100  0  0  0  0  0  0  0  0999 V2000
    3.4960   10.0617    1.3989 C   0  0  0  0  0
    4.9270    9.7498    1.0674 C   0  0  0  0  0
    5.4420    8.4750    1.3491 C   0  0  0  0  0
    6.7813    8.1836    1.0216 C   0  0  0  0  0
    7.6151    9.1434    0.4486 C   0  0  0  0  0
    7.0775   10.4195    0.1664 C   0  0  0  0  0
    5.7453   10.7086    0.4748 C   0  0  0  0  0
    8.9292    8.6201    0.2287 C   0  0  0  0  0
    9.0501    7.2833    0.5496 C   0  0  0  0  0
    7.6050    6.6847    1.2311 S   0  0  0  0  0
   10.2311    6.4607    0.3401 C   0  0  0  0  0
   11.2883    6.9245   -0.0818 O   0  0  0  0  0
   10.0853    5.1090    0.5655 N   0  0  0  0  0
   11.1387    4.0899    0.3729 C   0  0  0  0  0
   12.4533    4.4396    1.1180 C   0  0  0  0  0
   12.6481    3.3645    2.1858 C   0  0  0  0  0
   11.9167    2.1558    1.6401 C   0  0  0  0  0
   10.6642    2.7718    1.0390 C   0  0  0  0  0
   11.4216    3.8314   -1.1534 C   0  0  0  0  0
   11.5773    2.7041   -1.6208 O   0  0  0  0  0
   11.5956    4.9630   -1.9190 N   0  0  0  0  0
   11.8306    4.9518   -3.3628 C   0  0  0  0  0
   11.0035    6.0685   -4.0247 C   0  0  0  0  0
    9.4869    5.9871   -3.7909 C   0  0  0  0  0
    8.7975    6.9033   -4.7119 N   0  0  0  0  0
    7.3834    6.5892   -4.9208 C   0  0  0  0  0
    6.4596    7.0837   -3.8123 C   0  0  0  0  0
    6.5920    8.5916   -3.5193 C   0  0  0  0  0
    8.0926    8.9262   -3.3747 C   0  0  0  0  0
    9.0096    8.3262   -4.4418 C   0  0  0  0  0
    5.8037    9.5552   -4.3480 N   0  0  0  0  0
    6.3479    9.8050   -5.6790 C   0  0  0  0  0
    4.3307    9.3065   -4.3639 C   0  0  0  0  0
    3.6884    9.4039   -2.9612 C   0  0  0  0  0
    3.6633   10.8468   -2.4675 C   0  0  0  0  0
    2.9383   11.6840   -3.3701 O   0  0  0  0  0
    3.5263   11.6910   -4.6713 C   0  0  0  0  0
    3.5198   10.2836   -5.2530 C   0  0  0  0  0
   13.3449    5.1272   -3.6556 C   0  0  0  0  0
   13.6923    5.2048   -5.1276 C   0  0  0  0  0
   13.7417    6.4459   -5.7846 C   0  0  0  0  0
   13.9606    6.5173   -7.1609 C   0  0  0  0  0
   14.1601    5.3513   -7.8943 C   0  0  0  0  0
   14.1432    4.1151   -7.2495 C   0  0  0  0  0
   13.9046    4.0401   -5.8745 C   0  0  0  0  0
    3.2372   11.0916    1.1313 H   0  0  0  0  0
    3.3221    9.9407    2.4725 H   0  0  0  0  0
    2.8278    9.3937    0.8459 H   0  0  0  0  0
    4.8137    7.7157    1.8082 H   0  0  0  0  0
    7.6960   11.1791   -0.3060 H   0  0  0  0  0
    5.3556   11.6970    0.2378 H   0  0  0  0  0
    9.7414    9.1902   -0.2094 H   0  0  0  0  0
    9.1480    4.7832    0.7676 H   0  0  0  0  0
   12.4392    5.4224    1.6000 H   0  0  0  0  0
   13.3093    4.4271    0.4327 H   0  0  0  0  0
   13.7049    3.1610    2.3814 H   0  0  0  0  0
   12.1874    3.6876    3.1274 H   0  0  0  0  0
   12.5150    1.6592    0.8680 H   0  0  0  0  0
   11.6849    1.4239    2.4194 H   0  0  0  0  0
   10.1662    2.0837    0.3485 H   0  0  0  0  0
    9.9518    2.9780    1.8491 H   0  0  0  0  0
   11.7152    5.8474   -1.4235 H   0  0  0  0  0
   11.5022    3.9846   -3.7633 H   0  0  0  0  0
   11.1625    6.0310   -5.1086 H   0  0  0  0  0
   11.3858    7.0319   -3.6683 H   0  0  0  0  0
    9.2334    6.1981   -2.7465 H   0  0  0  0  0
    9.1750    4.9562   -4.0000 H   0  0  0  0  0
    7.2507    5.5076   -5.0501 H   0  0  0  0  0
    7.0733    7.0192   -5.8784 H   0  0  0  0  0
    5.4280    6.8018   -4.0405 H   0  0  0  0  0
    6.7028    6.5364   -2.8904 H   0  0  0  0  0
    6.2072    8.7320   -2.5028 H   0  0  0  0  0
    8.2420   10.0112   -3.3112 H   0  0  0  0  0
    8.4255    8.5273   -2.4116 H   0  0  0  0  0
    8.9055    8.8534   -5.3921 H   0  0  0  0  0
   10.0443    8.5358   -4.1528 H   0  0  0  0  0
    7.3957   10.0987   -5.6418 H   0  0  0  0  0
    5.8849   10.6790   -6.1462 H   0  0  0  0  0
    6.2218    8.9537   -6.3519 H   0  0  0  0  0
    4.1472    8.3041   -4.7664 H   0  0  0  0  0
    4.1700    8.7529   -2.2269 H   0  0  0  0  0
    2.6519    9.0475   -3.0389 H   0  0  0  0  0
    3.1481   10.8969   -1.5042 H   0  0  0  0  0
    4.6718   11.2503   -2.3281 H   0  0  0  0  0
    2.9249   12.3547   -5.3008 H   0  0  0  0  0
    4.5352   12.1167   -4.6168 H   0  0  0  0  0
    2.4810    9.9272   -5.2855 H   0  0  0  0  0
    3.8590   10.2838   -6.2928 H   0  0  0  0  0
   13.9061    4.3012   -3.1983 H   0  0  0  0  0
   13.7157    6.0331   -3.1564 H   0  0  0  0  0
   13.5693    7.3662   -5.2308 H   0  0  0  0  0
   13.9634    7.4820   -7.6612 H   0  0  0  0  0
   14.3237    5.4045   -8.9668 H   0  0  0  0  0
   14.3024    3.2042   -7.8214 H   0  0  0  0  0
   13.8765    3.0647   -5.3927 H   0  0  0  0  0
  1  2  1  0  0  0
  1 46  1  0  0  0
  1 47  1  0  0  0
  1 48  1  0  0  0
  2  7  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 49  1  0  0  0
  4 10  1  0  0  0
  4  5  2  0  0  0
  5  8  1  0  0  0
  5  6  1  0  0  0
  6  7  2  0  0  0
  6 50  1  0  0  0
  7 51  1  0  0  0
  8  9  2  0  0  0
  8 52  1  0  0  0
  9 10  1  0  0  0
  9 11  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 14  1  0  0  0
 13 53  1  0  0  0
 14 18  1  0  0  0
 14 15  1  0  0  0
 14 19  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
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 17 58  1  0  0  0
 17 59  1  0  0  0
 18 60  1  0  0  0
 18 61  1  0  0  0
 19 21  1  0  0  0
 19 20  2  0  0  0
 21 22  1  0  0  0
 21 62  1  0  0  0
 22 39  1  0  0  0
 22 23  1  0  0  0
 22 63  1  0  0  0
 23 24  1  0  0  0
 23 64  1  0  0  0
 23 65  1  0  0  0
 24 25  1  0  0  0
 24 66  1  0  0  0
 24 67  1  0  0  0
 25 30  1  0  0  0
 25 26  1  0  0  0
 26 27  1  0  0  0
 26 68  1  0  0  0
 26 69  1  0  0  0
 27 28  1  0  0  0
 27 70  1  0  0  0
 27 71  1  0  0  0
 28 29  1  0  0  0
 28 31  1  0  0  0
 28 72  1  0  0  0
 29 30  1  0  0  0
 29 73  1  0  0  0
 29 74  1  0  0  0
 30 75  1  0  0  0
 30 76  1  0  0  0
 31 33  1  0  0  0
 31 32  1  0  0  0
 32 77  1  0  0  0
 32 78  1  0  0  0
 32 79  1  0  0  0
 33 38  1  0  0  0
 33 34  1  0  0  0
 33 80  1  0  0  0
 34 35  1  0  0  0
 34 81  1  0  0  0
 34 82  1  0  0  0
 35 36  1  0  0  0
 35 83  1  0  0  0
 35 84  1  0  0  0
 36 37  1  0  0  0
 37 38  1  0  0  0
 37 85  1  0  0  0
 37 86  1  0  0  0
 38 87  1  0  0  0
 38 88  1  0  0  0
 39 40  1  0  0  0
 39 89  1  0  0  0
 39 90  1  0  0  0
 40 41  2  0  0  0
 40 45  1  0  0  0
 41 42  1  0  0  0
 41 91  1  0  0  0
 42 43  2  0  0  0
 42 92  1  0  0  0
 43 44  1  0  0  0
 43 93  1  0  0  0
 44 45  2  0  0  0
 44 94  1  0  0  0
 45 95  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1083855

>  <PubChem CID>
46889640

>  <Formula>
C37H50N4O3S

>  <Molecular Weight>
630.892000

>  <IUPAC Name>
6-methyl-N-[1-[[(2R)-4-[4-[methyl(oxan-4-yl)amino]piperidin-1-yl]-1-phenylbutan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide

>  <XlogP>
6.7

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1=CC2=C(C=C1)C=C(S2)C(=O)NC3(CCCC3)C(=O)NC(CCN4CCC(CC4)N(C)C5CCOCC5)CC6=CC=CC=C6

>  <Isomeric SMILES>
CC1=CC2=C(C=C1)C=C(S2)C(=O)NC3(CCCC3)C(=O)N[C@@H](CCN4CCC(CC4)N(C)C5CCOCC5)CC6=CC=CC=C6

>  <InChI Std. ID>
InChI=1S/C37H50N4O3S/c1-27-10-11-29-26-34(45-33(29)24-27)35(42)39-37(17-6-7-18-37)36(43)38-30(25-28-8-4-3-5-9-28)12-19-41-20-13-31(14-21-41)40(2)32-15-22-44-23-16-32/h3-5,8-11,24,26,30-32H,6-7,12-23,25H2,1-2H3,(H,38,43)(H,39,42)/t30-/m0/s1

>  <InChI Key>
FRIBUZAMFTUFSB-PMERELPUSA-N

