
 CHEMBL1083869

 91 96  0  0  0  0  0  0  0  0999 V2000
   14.7808   -1.2879    7.5468 C   0  0  0  0  0
   14.3786   -0.4486    6.3689 C   0  0  0  0  0
   13.3879    0.5347    6.4994 C   0  0  0  0  0
   13.0426    1.3218    5.3812 C   0  0  0  0  0
   13.6597    1.1448    4.1436 C   0  0  0  0  0
   14.6616    0.1523    4.0326 C   0  0  0  0  0
   15.0120   -0.6280    5.1402 C   0  0  0  0  0
   13.1383    2.0599    3.1662 C   0  0  0  0  0
   12.1660    2.9042    3.6672 C   0  0  0  0  0
   11.8761    2.5832    5.3234 S   0  0  0  0  0
   11.4234    3.9774    3.0169 C   0  0  0  0  0
   10.8441    4.8713    3.6287 O   0  0  0  0  0
   11.4218    3.9259    1.6382 N   0  0  0  0  0
   10.7641    4.8844    0.7324 C   0  0  0  0  0
    9.2412    4.9803    0.9575 C   0  0  0  0  0
    8.9993    6.3479    1.5865 C   0  0  0  0  0
   10.0844    7.2244    0.9919 C   0  0  0  0  0
   11.3114    6.3181    0.9155 C   0  0  0  0  0
   11.0700    4.3269   -0.7004 C   0  0  0  0  0
   11.5630    3.2059   -0.8559 O   0  0  0  0  0
   10.7227    5.1235   -1.7695 N   0  0  0  0  0
   10.9848    4.7404   -3.1671 C   0  0  0  0  0
   10.0833    5.5706   -4.1032 C   0  0  0  0  0
    8.5891    5.3019   -3.8808 C   0  0  0  0  0
    7.7376    6.2304   -4.7587 C   0  0  0  0  0
    6.2915    5.9694   -4.6605 N   0  0  0  0  0
    5.7358    6.2247   -3.3149 C   0  0  0  0  0
    5.6375    7.7210   -2.9357 C   0  0  0  0  0
    4.8834    8.5501   -3.9013 N   0  0  0  0  0
    5.4076    8.2937   -5.2613 C   0  0  0  0  0
    5.5484    6.7954   -5.6411 C   0  0  0  0  0
    3.4320    8.2961   -3.8502 C   0  0  0  0  0
    2.7966    8.6940   -2.5323 C   0  0  0  0  0
    2.1629    7.7324   -1.7281 C   0  0  0  0  0
    1.5786    8.1016   -0.5156 C   0  0  0  0  0
    1.6251    9.4295   -0.1082 C   0  0  0  0  0
    2.2468   10.3968   -0.8882 C   0  0  0  0  0
    2.8330   10.0301   -2.1000 C   0  0  0  0  0
    1.0624    9.7816    1.0554 F   0  0  0  0  0
   12.4884    4.9215   -3.4945 C   0  0  0  0  0
   12.8648    4.6753   -4.9386 C   0  0  0  0  0
   13.1821    5.7530   -5.7784 C   0  0  0  0  0
   13.5059    5.5382   -7.1194 C   0  0  0  0  0
   13.5210    4.2435   -7.6334 C   0  0  0  0  0
   13.2125    3.1650   -6.8076 C   0  0  0  0  0
   12.8845    3.3769   -5.4654 C   0  0  0  0  0
   14.7292   -2.3511    7.2903 H   0  0  0  0  0
   14.1193   -1.1215    8.4032 H   0  0  0  0  0
   15.8024   -1.0404    7.8528 H   0  0  0  0  0
   12.8887    0.6981    7.4509 H   0  0  0  0  0
   15.1685   -0.0049    3.0841 H   0  0  0  0  0
   15.7901   -1.3810    5.0306 H   0  0  0  0  0
   13.4988    2.0968    2.1453 H   0  0  0  0  0
   11.7874    3.0960    1.1809 H   0  0  0  0  0
    8.8489    4.1802    1.5951 H   0  0  0  0  0
    8.6925    4.9275    0.0099 H   0  0  0  0  0
    7.9951    6.7288    1.3710 H   0  0  0  0  0
    9.1000    6.3008    2.6755 H   0  0  0  0  0
    9.7919    7.5562   -0.0098 H   0  0  0  0  0
   10.2717    8.1157    1.5985 H   0  0  0  0  0
   11.9780    6.6362    0.1065 H   0  0  0  0  0
   11.8875    6.4184    1.8422 H   0  0  0  0  0
   10.4590    6.0833   -1.5916 H   0  0  0  0  0
   10.7274    3.6786   -3.2733 H   0  0  0  0  0
   10.3071    5.3414   -5.1508 H   0  0  0  0  0
   10.2887    6.6387   -3.9556 H   0  0  0  0  0
    8.3532    5.4562   -2.8243 H   0  0  0  0  0
    8.3669    4.2544   -4.1192 H   0  0  0  0  0
    8.0475    6.0695   -5.7998 H   0  0  0  0  0
    7.9779    7.2727   -4.5200 H   0  0  0  0  0
    6.2959    5.6894   -2.5428 H   0  0  0  0  0
    4.7339    5.7779   -3.2761 H   0  0  0  0  0
    5.2219    7.8126   -1.9262 H   0  0  0  0  0
    6.6497    8.1371   -2.8540 H   0  0  0  0  0
    4.7851    8.8016   -6.0088 H   0  0  0  0  0
    6.3918    8.7733   -5.3371 H   0  0  0  0  0
    4.5469    6.3617   -5.7558 H   0  0  0  0  0
    6.0096    6.7140   -6.6334 H   0  0  0  0  0
    3.1914    7.2511   -4.0774 H   0  0  0  0  0
    2.9312    8.8928   -4.6247 H   0  0  0  0  0
    2.1251    6.6910   -2.0391 H   0  0  0  0  0
    1.0894    7.3644    0.1126 H   0  0  0  0  0
    2.2741   11.4268   -0.5482 H   0  0  0  0  0
    3.3300   10.7837   -2.7079 H   0  0  0  0  0
   13.0884    4.2491   -2.8679 H   0  0  0  0  0
   12.8022    5.9343   -3.2046 H   0  0  0  0  0
   13.1733    6.7711   -5.3968 H   0  0  0  0  0
   13.7467    6.3804   -7.7621 H   0  0  0  0  0
   13.7754    4.0758   -8.6771 H   0  0  0  0  0
   13.2280    2.1547   -7.2084 H   0  0  0  0  0
   12.6472    2.5223   -4.8354 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
  3 50  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 51  1  0  0  0
  7 52  1  0  0  0
  8  9  2  0  0  0
  8 53  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 54  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 55  1  0  0  0
 15 56  1  0  0  0
 16 17  1  0  0  0
 16 57  1  0  0  0
 16 58  1  0  0  0
 17 18  1  0  0  0
 17 59  1  0  0  0
 17 60  1  0  0  0
 18 61  1  0  0  0
 18 62  1  0  0  0
 19 21  1  0  0  0
 19 20  2  0  0  0
 21 22  1  0  0  0
 21 63  1  0  0  0
 22 40  1  0  0  0
 22 23  1  0  0  0
 22 64  1  0  0  0
 23 24  1  0  0  0
 23 65  1  0  0  0
 23 66  1  0  0  0
 24 25  1  0  0  0
 24 67  1  0  0  0
 24 68  1  0  0  0
 25 26  1  0  0  0
 25 69  1  0  0  0
 25 70  1  0  0  0
 26 31  1  0  0  0
 26 27  1  0  0  0
 27 28  1  0  0  0
 27 71  1  0  0  0
 27 72  1  0  0  0
 28 29  1  0  0  0
 28 73  1  0  0  0
 28 74  1  0  0  0
 29 30  1  0  0  0
 29 32  1  0  0  0
 30 31  1  0  0  0
 30 75  1  0  0  0
 30 76  1  0  0  0
 31 77  1  0  0  0
 31 78  1  0  0  0
 32 33  1  0  0  0
 32 79  1  0  0  0
 32 80  1  0  0  0
 33 34  2  0  0  0
 33 38  1  0  0  0
 34 35  1  0  0  0
 34 81  1  0  0  0
 35 36  2  0  0  0
 35 82  1  0  0  0
 36 37  1  0  0  0
 36 39  1  0  0  0
 37 38  2  0  0  0
 37 83  1  0  0  0
 38 84  1  0  0  0
 40 41  1  0  0  0
 40 85  1  0  0  0
 40 86  1  0  0  0
 41 42  2  0  0  0
 41 46  1  0  0  0
 42 43  1  0  0  0
 42 87  1  0  0  0
 43 44  2  0  0  0
 43 88  1  0  0  0
 44 45  1  0  0  0
 44 89  1  0  0  0
 45 46  2  0  0  0
 45 90  1  0  0  0
 46 91  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1083869

>  <PubChem CID>
46237170

>  <Formula>
C38H45FN4O2S

>  <Molecular Weight>
640.862000

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

>  <XlogP>
7.5

>  <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(CCCN4CCN(CC4)CC5=CC=C(C=C5)F)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)CC5=CC=C(C=C5)F)CC6=CC=CC=C6

>  <InChI Std. ID>
InChI=1S/C38H45FN4O2S/c1-28-11-14-31-26-35(46-34(31)24-28)36(44)41-38(17-5-6-18-38)37(45)40-33(25-29-8-3-2-4-9-29)10-7-19-42-20-22-43(23-21-42)27-30-12-15-32(39)16-13-30/h2-4,8-9,11-16,24,26,33H,5-7,10,17-23,25,27H2,1H3,(H,40,45)(H,41,44)/t33-/m0/s1

>  <InChI Key>
GMLUTFLFJNJTRU-XIFFEERXSA-N

