
 CHEMBL1644015

 64 66  0  0  0  0  0  0  0  0999 V2000
    9.5905   -0.5946   -3.4905 C   0  0  0  0  0
    8.9562   -0.3580   -2.1512 C   0  0  0  0  0
    9.1851    0.8225   -1.4553 C   0  0  0  0  0
    8.6373    1.0454   -0.1800 C   0  0  0  0  0
    7.8525    0.0101    0.3954 C   0  0  0  0  0
    7.6030   -1.1986   -0.2616 C   0  0  0  0  0
    8.1618   -1.3509   -1.5631 C   0  0  0  0  0
    6.7669   -2.1015    0.5377 C   0  0  0  0  0
    6.4025   -1.5185    1.7461 C   0  0  0  0  0
    7.0795    0.0413    1.9279 S   0  0  0  0  0
    5.5009   -1.9287    2.8182 C   0  0  0  0  0
    4.5217   -1.2322    3.0994 O   0  0  0  0  0
    5.7468   -3.1037    3.5427 N   0  0  0  0  0
    6.9371   -3.9320    3.4423 C   0  0  0  0  0
    4.8609   -3.4193    4.6545 C   0  0  0  0  0
    6.3485   -3.4578    0.1462 C   0  0  0  0  0
    5.0560   -3.9392    0.3801 C   0  0  0  0  0
    4.7240   -5.2664    0.0802 C   0  0  0  0  0
    5.6635   -6.1347   -0.4946 C   0  0  0  0  0
    6.9314   -5.6309   -0.7941 C   0  0  0  0  0
    7.2779   -4.3238   -0.4463 C   0  0  0  0  0
    5.2587   -7.5618   -0.7931 C   0  0  0  0  0
    6.3935   -8.5835   -0.9214 C   0  0  0  0  0
    7.1935   -8.7015    0.2804 N   0  0  0  0  0
    8.0695   -9.7266    0.4537 C   0  0  0  0  0
    8.2323  -10.6331   -0.3488 O   0  0  0  0  0
    8.6803   -9.6027    1.6541 O   0  0  0  0  0
    9.4500  -10.7152    2.1820 C   0  0  0  0  0
    9.9514  -10.2393    3.5542 C   0  0  0  0  0
    8.5424  -11.9350    2.3915 C   0  0  0  0  0
   10.6673  -11.0498    1.3115 C   0  0  0  0  0
    8.8561    2.3778    0.4864 C   0  0  0  0  0
    9.8969    0.3471   -3.9583 H   0  0  0  0  0
    8.8869   -1.0848   -4.1711 H   0  0  0  0  0
   10.4766   -1.2275   -3.3756 H   0  0  0  0  0
    9.7956    1.6004   -1.9129 H   0  0  0  0  0
    7.9645   -2.2582   -2.1290 H   0  0  0  0  0
    7.5648   -3.6872    2.5896 H   0  0  0  0  0
    6.6272   -4.9796    3.3715 H   0  0  0  0  0
    7.5308   -3.7948    4.3502 H   0  0  0  0  0
    3.9509   -2.8135    4.6559 H   0  0  0  0  0
    5.3994   -3.2388    5.5902 H   0  0  0  0  0
    4.5735   -4.4730    4.5958 H   0  0  0  0  0
    4.2892   -3.3017    0.8145 H   0  0  0  0  0
    3.7192   -5.6185    0.3090 H   0  0  0  0  0
    7.6861   -6.2442   -1.2803 H   0  0  0  0  0
    8.2993   -4.0009   -0.6352 H   0  0  0  0  0
    4.6789   -7.5617   -1.7242 H   0  0  0  0  0
    4.5898   -7.9049    0.0074 H   0  0  0  0  0
    7.0649   -8.3420   -1.7532 H   0  0  0  0  0
    5.9666   -9.5697   -1.1406 H   0  0  0  0  0
    7.2151   -7.9656    0.9712 H   0  0  0  0  0
   10.6114   -9.3707    3.4485 H   0  0  0  0  0
   10.5009  -11.0274    4.0805 H   0  0  0  0  0
    9.1154   -9.9189    4.1864 H   0  0  0  0  0
    8.1819  -12.3434    1.4420 H   0  0  0  0  0
    7.6517  -11.6576    2.9672 H   0  0  0  0  0
    9.0645  -12.7394    2.9197 H   0  0  0  0  0
   10.3811  -11.5025    0.3579 H   0  0  0  0  0
   11.3323  -11.7593    1.8166 H   0  0  0  0  0
   11.2380  -10.1454    1.0744 H   0  0  0  0  0
    9.6756    2.9313    0.0164 H   0  0  0  0  0
    9.1143    2.2502    1.5419 H   0  0  0  0  0
    7.9464    2.9822    0.4083 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 36  1  0  0  0
  4  5  2  0  0  0
  4 32  1  0  0  0
  5 10  1  0  0  0
  5  6  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  7 37  1  0  0  0
  8  9  2  0  0  0
  8 16  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 15  1  0  0  0
 13 14  1  0  0  0
 14 38  1  0  0  0
 14 39  1  0  0  0
 14 40  1  0  0  0
 15 41  1  0  0  0
 15 42  1  0  0  0
 15 43  1  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 17 44  1  0  0  0
 18 19  2  0  0  0
 18 45  1  0  0  0
 19 20  1  0  0  0
 19 22  1  0  0  0
 20 21  2  0  0  0
 20 46  1  0  0  0
 21 47  1  0  0  0
 22 23  1  0  0  0
 22 48  1  0  0  0
 22 49  1  0  0  0
 23 24  1  0  0  0
 23 50  1  0  0  0
 23 51  1  0  0  0
 24 25  1  0  0  0
 24 52  1  0  0  0
 25 27  1  0  0  0
 25 26  2  0  0  0
 27 28  1  0  0  0
 28 31  1  0  0  0
 28 30  1  0  0  0
 28 29  1  0  0  0
 29 53  1  0  0  0
 29 54  1  0  0  0
 29 55  1  0  0  0
 30 56  1  0  0  0
 30 57  1  0  0  0
 30 58  1  0  0  0
 31 59  1  0  0  0
 31 60  1  0  0  0
 31 61  1  0  0  0
 32 62  1  0  0  0
 32 63  1  0  0  0
 32 64  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1644015

>  <PubChem CID>
53325841

>  <Formula>
C26H32N2O3S

>  <Molecular Weight>
452.613000

>  <IUPAC Name>
tert-butyl N-[2-[4-[2-(dimethylcarbamoyl)-5,7-dimethyl-1-benzothiophen-3-yl]phenyl]ethyl]carbamate

>  <XlogP>
6.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1=CC(=C2C(=C1)C(=C(S2)C(=O)N(C)C)C3=CC=C(C=C3)CCNC(=O)OC(C)(C)C)C

>  <Isomeric SMILES>
CC1=CC(=C2C(=C1)C(=C(S2)C(=O)N(C)C)C3=CC=C(C=C3)CCNC(=O)OC(C)(C)C)C

>  <InChI Std. ID>
InChI=1S/C26H32N2O3S/c1-16-14-17(2)22-20(15-16)21(23(32-22)24(29)28(6)7)19-10-8-18(9-11-19)12-13-27-25(30)31-26(3,4)5/h8-11,14-15H,12-13H2,1-7H3,(H,27,30)

>  <InChI Key>
ANRAKMNOGBONEK-UHFFFAOYSA-N

