
 CHEMBL1083864

 94 99  0  0  0  0  0  0  0  0999 V2000
    2.2793    0.3492   -0.3124 C   0  0  0  0  0
    3.4338    1.1836   -0.7811 C   0  0  0  0  0
    4.6738    1.1236   -0.1249 C   0  0  0  0  0
    5.7358    1.9280   -0.5780 C   0  0  0  0  0
    5.5885    2.7810   -1.6715 C   0  0  0  0  0
    4.3447    2.8012   -2.3410 C   0  0  0  0  0
    3.2845    2.0083   -1.8940 C   0  0  0  0  0
    6.7882    3.5225   -1.9115 C   0  0  0  0  0
    7.8085    3.2168   -1.0348 C   0  0  0  0  0
    7.3247    2.0201    0.0791 S   0  0  0  0  0
    9.1278    3.8197   -1.0134 C   0  0  0  0  0
    9.4068    4.8195   -1.6713 O   0  0  0  0  0
   10.0889    3.1744   -0.2718 N   0  0  0  0  0
   11.4840    3.6283   -0.1264 C   0  0  0  0  0
   11.5747    5.1025    0.3013 C   0  0  0  0  0
   12.8403    5.2262    1.1477 C   0  0  0  0  0
   13.2032    3.8203    1.6073 C   0  0  0  0  0
   12.1046    2.9053    1.0834 C   0  0  0  0  0
   12.3405    3.3586   -1.4158 C   0  0  0  0  0
   13.5544    3.1599   -1.3719 O   0  0  0  0  0
   11.6769    3.4881   -2.6183 N   0  0  0  0  0
   12.3608    3.4216   -3.9172 C   0  0  0  0  0
   11.4836    2.6487   -4.9215 C   0  0  0  0  0
   12.1202    2.4581   -6.2792 C   0  0  0  0  0
   13.0231    1.4119   -6.5103 C   0  0  0  0  0
   13.6159    1.2546   -7.7654 C   0  0  0  0  0
   13.3194    2.1445   -8.7966 C   0  0  0  0  0
   12.4276    3.1915   -8.5757 C   0  0  0  0  0
   11.8289    3.3454   -7.3250 C   0  0  0  0  0
   12.7055    4.8478   -4.3841 C   0  0  0  0  0
   11.5087    5.5801   -4.7132 O   0  0  0  0  0
   11.8384    6.8959   -5.1464 C   0  0  0  0  0
   10.6084    7.7826   -5.4008 C   0  0  0  0  0
    9.7983    7.3815   -6.6448 C   0  0  0  0  0
    8.6511    6.3981   -6.3953 C   0  0  0  0  0
    7.7988    6.8560   -5.2877 N   0  0  0  0  0
    8.6187    6.8746   -4.0612 C   0  0  0  0  0
    9.7144    7.9311   -4.1636 C   0  0  0  0  0
    6.6248    5.9910   -5.0831 C   0  0  0  0  0
    5.5427    6.0503   -6.1908 C   0  0  0  0  0
    4.3283    5.1868   -5.7976 C   0  0  0  0  0
    3.4571    5.8631   -4.7414 C   0  0  0  0  0
    3.0479    7.1574   -5.1731 O   0  0  0  0  0
    4.1574    8.0267   -5.4051 C   0  0  0  0  0
    5.0530    7.4724   -6.5058 C   0  0  0  0  0
    2.4726   -0.0787    0.6760 H   0  0  0  0  0
    2.0971   -0.4682   -1.0158 H   0  0  0  0  0
    1.3769    0.9649   -0.2330 H   0  0  0  0  0
    4.8127    0.4721    0.7346 H   0  0  0  0  0
    4.2040    3.4425   -3.2043 H   0  0  0  0  0
    2.3348    2.0500   -2.4234 H   0  0  0  0  0
    6.9006    4.2597   -2.6958 H   0  0  0  0  0
    9.8314    2.2843    0.1355 H   0  0  0  0  0
   10.7110    5.3789    0.9205 H   0  0  0  0  0
   11.6054    5.7967   -0.5452 H   0  0  0  0  0
   13.6596    5.6515    0.5575 H   0  0  0  0  0
   12.6757    5.8942    2.0003 H   0  0  0  0  0
   14.1768    3.5307    1.1965 H   0  0  0  0  0
   13.2851    3.7566    2.6975 H   0  0  0  0  0
   12.4930    1.9121    0.8321 H   0  0  0  0  0
   11.3557    2.7659    1.8747 H   0  0  0  0  0
   10.8314    4.0574   -2.6052 H   0  0  0  0  0
   13.3031    2.8772   -3.7769 H   0  0  0  0  0
   10.5068    3.1368   -5.0361 H   0  0  0  0  0
   11.2528    1.6567   -4.5081 H   0  0  0  0  0
   13.2680    0.7093   -5.7167 H   0  0  0  0  0
   14.3102    0.4364   -7.9398 H   0  0  0  0  0
   13.7830    2.0221   -9.7719 H   0  0  0  0  0
   12.1978    3.8891   -9.3766 H   0  0  0  0  0
   11.1382    4.1703   -7.1647 H   0  0  0  0  0
   13.3610    4.8119   -5.2616 H   0  0  0  0  0
   13.2375    5.3772   -3.5838 H   0  0  0  0  0
   12.4395    6.8308   -6.0617 H   0  0  0  0  0
   12.4569    7.3762   -4.3771 H   0  0  0  0  0
   11.0294    8.7759   -5.6130 H   0  0  0  0  0
   10.4607    6.9810   -7.4215 H   0  0  0  0  0
    9.3625    8.2987   -7.0654 H   0  0  0  0  0
    8.0698    6.3417   -7.3224 H   0  0  0  0  0
    9.0470    5.3931   -6.2038 H   0  0  0  0  0
    7.9966    7.1261   -3.1932 H   0  0  0  0  0
    9.0499    5.8857   -3.8754 H   0  0  0  0  0
    9.2345    8.9184   -4.2031 H   0  0  0  0  0
   10.3188    7.9238   -3.2484 H   0  0  0  0  0
    6.1538    6.2803   -4.1364 H   0  0  0  0  0
    6.9460    4.9482   -4.9607 H   0  0  0  0  0
    5.9685    5.6218   -7.1063 H   0  0  0  0  0
    4.6489    4.1979   -5.4531 H   0  0  0  0  0
    3.7172    5.0306   -6.6960 H   0  0  0  0  0
    2.5534    5.2679   -4.5731 H   0  0  0  0  0
    3.9684    5.9469   -3.7761 H   0  0  0  0  0
    3.7525    8.9963   -5.7130 H   0  0  0  0  0
    4.7050    8.1827   -4.4693 H   0  0  0  0  0
    4.4633    7.4233   -7.4313 H   0  0  0  0  0
    5.8873    8.1537   -6.6990 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
 16 56  1  0  0  0
 16 57  1  0  0  0
 17 18  1  0  0  0
 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 30  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  2  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
 25 66  1  0  0  0
 26 27  2  0  0  0
 26 67  1  0  0  0
 27 28  1  0  0  0
 27 68  1  0  0  0
 28 29  2  0  0  0
 28 69  1  0  0  0
 29 70  1  0  0  0
 30 31  1  0  0  0
 30 71  1  0  0  0
 30 72  1  0  0  0
 31 32  1  0  0  0
 32 33  1  0  0  0
 32 73  1  0  0  0
 32 74  1  0  0  0
 33 38  1  0  0  0
 33 34  1  0  0  0
 33 75  1  0  0  0
 34 35  1  0  0  0
 34 76  1  0  0  0
 34 77  1  0  0  0
 35 36  1  0  0  0
 35 78  1  0  0  0
 35 79  1  0  0  0
 36 37  1  0  0  0
 36 39  1  0  0  0
 37 38  1  0  0  0
 37 80  1  0  0  0
 37 81  1  0  0  0
 38 82  1  0  0  0
 38 83  1  0  0  0
 39 40  1  0  0  0
 39 84  1  0  0  0
 39 85  1  0  0  0
 40 45  1  0  0  0
 40 41  1  0  0  0
 40 86  1  0  0  0
 41 42  1  0  0  0
 41 87  1  0  0  0
 41 88  1  0  0  0
 42 43  1  0  0  0
 42 89  1  0  0  0
 42 90  1  0  0  0
 43 44  1  0  0  0
 44 45  1  0  0  0
 44 91  1  0  0  0
 44 92  1  0  0  0
 45 93  1  0  0  0
 45 94  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1083864

>  <PubChem CID>
46237037

>  <Formula>
C37H49N3O4S

>  <Molecular Weight>
631.876000

>  <IUPAC Name>
6-methyl-N-[1-[[(2R)-1-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methoxy]-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide

>  <XlogP>
6.6

>  <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(CC4=CC=CC=C4)COCC5CCN(CC5)CC6CCOCC6

>  <Isomeric SMILES>
CC1=CC2=C(C=C1)C=C(S2)C(=O)NC3(CCCC3)C(=O)N[C@H](CC4=CC=CC=C4)COCC5CCN(CC5)CC6CCOCC6

>  <InChI Std. ID>
InChI=1S/C37H49N3O4S/c1-27-9-10-31-23-34(45-33(31)21-27)35(41)39-37(15-5-6-16-37)36(42)38-32(22-28-7-3-2-4-8-28)26-44-25-30-11-17-40(18-12-30)24-29-13-19-43-20-14-29/h2-4,7-10,21,23,29-30,32H,5-6,11-20,22,24-26H2,1H3,(H,38,42)(H,39,41)/t32-/m1/s1

>  <InChI Key>
GKBYIGLMXLDHBX-JGCGQSQUSA-N

