
 CHEMBL242846

 68 71  0  0  0  0  0  0  0  0999 V2000
    4.0389   12.0468    1.8692 C   0  0  0  0  0
    4.6680   13.3187    2.4688 C   0  0  0  0  0
    3.6783   14.1755    3.0520 O   0  0  0  0  0
    2.9144   13.4736    4.0417 C   0  0  0  0  0
    2.2491   12.2244    3.4418 C   0  0  0  0  0
    3.2060   11.2771    2.8246 N   0  0  0  0  0
    4.0486   10.5606    3.7978 C   0  0  0  0  0
    3.2483    9.6580    4.7400 C   0  0  0  0  0
    4.1717    8.8531    5.6504 C   0  0  0  0  0
    3.3802    8.0876    6.5856 N   0  0  0  0  0
    3.4172    8.2633    7.9487 C   0  0  0  0  0
    4.2965    8.9325    8.4911 O   0  0  0  0  0
    2.4020    7.3976    8.7540 C   0  0  0  0  0
    2.2156    7.9790   10.1798 C   0  0  0  0  0
    1.7107    9.4093   10.2744 C   0  0  0  0  0
    0.4082    9.7731    9.9078 C   0  0  0  0  0
   -0.0158   11.1024    9.9884 C   0  0  0  0  0
    0.8462   12.0850   10.4640 C   0  0  0  0  0
    2.1352   11.7390   10.8576 C   0  0  0  0  0
    2.5648   10.4131   10.7601 C   0  0  0  0  0
    1.0969    7.1367    8.1147 N   0  0  0  0  0
    0.8979    6.3117    7.0366 C   0  0  0  0  0
    1.8242    5.8711    6.3573 O   0  0  0  0  0
   -0.5665    6.0753    6.6641 C   0  0  0  0  0
   -0.8701    6.6943    5.3920 N   0  0  0  0  0
   -1.5162    7.9112    5.2975 C   0  0  0  0  0
   -1.8738    8.5172    6.3080 O   0  0  0  0  0
   -1.7500    8.4098    3.9473 C   0  0  0  0  0
   -2.2808    9.6367    3.5976 C   0  0  0  0  0
   -2.4310    9.8156    2.1808 C   0  0  0  0  0
   -2.9323   10.9113    1.4367 C   0  0  0  0  0
   -3.0029   10.8474    0.0409 C   0  0  0  0  0
   -2.5826    9.7072   -0.6295 C   0  0  0  0  0
   -2.0776    8.6138    0.0778 C   0  0  0  0  0
   -2.0044    8.6840    1.4838 C   0  0  0  0  0
   -1.4155    7.4741    2.5563 S   0  0  0  0  0
    3.3891   12.3431    1.0350 H   0  0  0  0  0
    4.8172   11.4087    1.4348 H   0  0  0  0  0
    5.1669   13.8875    1.6777 H   0  0  0  0  0
    5.4245   13.0789    3.2243 H   0  0  0  0  0
    3.5611   13.2245    4.8906 H   0  0  0  0  0
    2.1442   14.1597    4.4082 H   0  0  0  0  0
    1.6171   11.7331    4.1873 H   0  0  0  0  0
    1.5608   12.5497    2.6500 H   0  0  0  0  0
    4.6616   11.2479    4.3912 H   0  0  0  0  0
    4.7452    9.9199    3.2411 H   0  0  0  0  0
    2.6137    8.9739    4.1617 H   0  0  0  0  0
    2.5793   10.2545    5.3707 H   0  0  0  0  0
    4.8555    9.5178    6.1882 H   0  0  0  0  0
    4.7679    8.1427    5.0688 H   0  0  0  0  0
    2.8441    7.2997    6.2264 H   0  0  0  0  0
    2.8806    6.4134    8.8541 H   0  0  0  0  0
    3.1778    7.9099   10.7078 H   0  0  0  0  0
    1.5274    7.3418   10.7495 H   0  0  0  0  0
   -0.3132    9.0453    9.5566 H   0  0  0  0  0
   -1.0237   11.3667    9.6776 H   0  0  0  0  0
    0.5134   13.1171   10.5282 H   0  0  0  0  0
    2.8121   12.5013   11.2334 H   0  0  0  0  0
    3.5852   10.1724   11.0552 H   0  0  0  0  0
    0.2750    7.3987    8.6375 H   0  0  0  0  0
   -1.2376    6.4433    7.4460 H   0  0  0  0  0
   -0.7208    4.9976    6.5567 H   0  0  0  0  0
   -0.4468    6.3173    4.5544 H   0  0  0  0  0
   -2.5639   10.3809    4.3334 H   0  0  0  0  0
   -3.2678   11.8087    1.9495 H   0  0  0  0  0
   -3.3905   11.6951   -0.5190 H   0  0  0  0  0
   -2.6445    9.6636   -1.7149 H   0  0  0  0  0
   -1.7478    7.7239   -0.4510 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  2  3  1  0  0  0
  2 39  1  0  0  0
  2 40  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4 41  1  0  0  0
  4 42  1  0  0  0
  5  6  1  0  0  0
  5 43  1  0  0  0
  5 44  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 45  1  0  0  0
  7 46  1  0  0  0
  8  9  1  0  0  0
  8 47  1  0  0  0
  8 48  1  0  0  0
  9 10  1  0  0  0
  9 49  1  0  0  0
  9 50  1  0  0  0
 10 11  1  0  0  0
 10 51  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 21  1  0  0  0
 13 14  1  0  0  0
 13 52  1  0  0  0
 14 15  1  0  0  0
 14 53  1  0  0  0
 14 54  1  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 16 55  1  0  0  0
 17 18  2  0  0  0
 17 56  1  0  0  0
 18 19  1  0  0  0
 18 57  1  0  0  0
 19 20  2  0  0  0
 19 58  1  0  0  0
 20 59  1  0  0  0
 21 22  1  0  0  0
 21 60  1  0  0  0
 22 24  1  0  0  0
 22 23  2  0  0  0
 24 25  1  0  0  0
 24 61  1  0  0  0
 24 62  1  0  0  0
 25 26  1  0  0  0
 25 63  1  0  0  0
 26 28  1  0  0  0
 26 27  2  0  0  0
 28 36  1  0  0  0
 28 29  2  0  0  0
 29 30  1  0  0  0
 29 64  1  0  0  0
 30 35  1  0  0  0
 30 31  2  0  0  0
 31 32  1  0  0  0
 31 65  1  0  0  0
 32 33  2  0  0  0
 32 66  1  0  0  0
 33 34  1  0  0  0
 33 67  1  0  0  0
 34 35  2  0  0  0
 34 68  1  0  0  0
 35 36  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL242846

>  <PubChem CID>
23625320

>  <Formula>
C27H32N4O4S

>  <Molecular Weight>
508.637000

>  <IUPAC Name>
N-[2-[[(2R)-1-(3-morpholin-4-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-1-benzothiophene-2-carboxamide

>  <XlogP>
3.3

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1COCCN1CCCNC(=O)C(CC2=CC=CC=C2)NC(=O)CNC(=O)C3=CC4=CC=CC=C4S3

>  <Isomeric SMILES>
C1COCCN1CCCNC(=O)[C@@H](CC2=CC=CC=C2)NC(=O)CNC(=O)C3=CC4=CC=CC=C4S3

>  <InChI Std. ID>
InChI=1S/C27H32N4O4S/c32-25(19-29-27(34)24-18-21-9-4-5-10-23(21)36-24)30-22(17-20-7-2-1-3-8-20)26(33)28-11-6-12-31-13-15-35-16-14-31/h1-5,7-10,18,22H,6,11-17,19H2,(H,28,33)(H,29,34)(H,30,32)/t22-/m1/s1

>  <InChI Key>
ARVOGOXKCGHJBW-JOCHJYFZSA-N

