
 CHEMBL218375

 64 67  0  0  0  0  0  0  0  0999 V2000
    2.1252   14.7886    2.8709 C   0  0  0  0  0
    2.0290   13.2958    2.6141 C   0  0  0  0  0
    3.3136   12.6775    2.7654 O   0  0  0  0  0
    4.1635   12.7995    1.7092 C   0  0  0  0  0
    3.8797   13.3777    0.6683 O   0  0  0  0  0
    5.3968   12.1963    1.9480 N   0  0  0  0  0
    6.3052   12.1087    0.8116 C   0  0  0  0  0
    7.7471   11.7923    1.2017 C   0  0  0  0  0
    7.8416   10.6261    2.1927 C   0  0  0  0  0
    6.9745   10.9589    3.4037 C   0  0  0  0  0
    5.5265   11.1983    3.0079 C   0  0  0  0  0
    7.4396    9.3822    1.5203 N   0  0  0  0  0
    7.5953    7.8459    2.1676 S   0  0  0  0  0
    7.2877    7.8708    3.5753 O   0  0  0  0  0
    6.8136    7.0118    1.2743 O   0  0  0  0  0
    9.3208    7.4619    1.9053 C   0  0  0  0  0
    9.6008    6.6876    0.7717 C   0  0  0  0  0
   10.9079    6.3484    0.4524 C   0  0  0  0  0
   11.9668    6.7896    1.2418 C   0  0  0  0  0
   11.7078    7.5622    2.4278 C   0  0  0  0  0
   12.7416    8.0107    3.2980 C   0  0  0  0  0
   12.4951    8.7351    4.4635 C   0  0  0  0  0
   11.1960    9.0292    4.8135 C   0  0  0  0  0
   10.1545    8.6080    3.9896 C   0  0  0  0  0
   10.3608    7.8845    2.7811 C   0  0  0  0  0
   13.3087    6.4884    0.8863 N   0  0  0  0  0
   13.7861    5.6357   -0.0982 C   0  0  0  0  0
   13.1302    5.0070   -0.9160 O   0  0  0  0  0
   15.2858    5.5258   -0.0940 C   0  0  0  0  0
   15.9481    5.4371    1.1464 C   0  0  0  0  0
   17.3404    5.4059    1.2088 C   0  0  0  0  0
   18.0823    5.4390    0.0344 C   0  0  0  0  0
   17.4355    5.4845   -1.2016 C   0  0  0  0  0
   16.0325    5.5270   -1.2862 C   0  0  0  0  0
   15.3853    5.5568   -2.6426 C   0  0  0  0  0
    1.1362   15.2530    2.8345 H   0  0  0  0  0
    2.7641   15.2772    2.1287 H   0  0  0  0  0
    2.5740   14.9817    3.8507 H   0  0  0  0  0
    1.6028   13.0779    1.6282 H   0  0  0  0  0
    1.3678   12.8398    3.3585 H   0  0  0  0  0
    6.2830   13.0543    0.2568 H   0  0  0  0  0
    5.9110   11.3401    0.1364 H   0  0  0  0  0
    8.3349   11.5854    0.2997 H   0  0  0  0  0
    8.1867   12.6848    1.6676 H   0  0  0  0  0
    8.8873   10.5411    2.5003 H   0  0  0  0  0
    7.0231   10.1837    4.1714 H   0  0  0  0  0
    7.3661   11.8708    3.8754 H   0  0  0  0  0
    5.0607   10.2729    2.6480 H   0  0  0  0  0
    4.9678   11.5145    3.8951 H   0  0  0  0  0
    6.7484    9.4092    0.7713 H   0  0  0  0  0
    8.8046    6.3407    0.1145 H   0  0  0  0  0
   11.0663    5.7539   -0.4427 H   0  0  0  0  0
   13.7865    7.7926    3.1028 H   0  0  0  0  0
   13.3190    9.0512    5.0977 H   0  0  0  0  0
   10.9812    9.5761    5.7280 H   0  0  0  0  0
    9.1587    8.8622    4.3385 H   0  0  0  0  0
   14.0158    6.9761    1.4106 H   0  0  0  0  0
   15.3874    5.3703    2.0767 H   0  0  0  0  0
   17.8441    5.3476    2.1706 H   0  0  0  0  0
   19.1690    5.4144    0.0761 H   0  0  0  0  0
   18.0379    5.4872   -2.1081 H   0  0  0  0  0
   14.8557    4.6174   -2.8302 H   0  0  0  0  0
   16.1309    5.6746   -3.4361 H   0  0  0  0  0
   14.6914    6.3992   -2.7241 H   0  0  0  0  0
  1  2  1  0  0  0
  1 36  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  6  1  0  0  0
  4  5  2  0  0  0
  6 11  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 41  1  0  0  0
  7 42  1  0  0  0
  8  9  1  0  0  0
  8 43  1  0  0  0
  8 44  1  0  0  0
  9 10  1  0  0  0
  9 12  1  0  0  0
  9 45  1  0  0  0
 10 11  1  0  0  0
 10 46  1  0  0  0
 10 47  1  0  0  0
 11 48  1  0  0  0
 11 49  1  0  0  0
 12 13  1  0  0  0
 12 50  1  0  0  0
 13 16  1  0  0  0
 13 15  2  0  0  0
 13 14  2  0  0  0
 16 17  2  0  0  0
 16 25  1  0  0  0
 17 18  1  0  0  0
 17 51  1  0  0  0
 18 19  2  0  0  0
 18 52  1  0  0  0
 19 20  1  0  0  0
 19 26  1  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 53  1  0  0  0
 22 23  2  0  0  0
 22 54  1  0  0  0
 23 24  1  0  0  0
 23 55  1  0  0  0
 24 25  2  0  0  0
 24 56  1  0  0  0
 26 27  1  0  0  0
 26 57  1  0  0  0
 27 29  1  0  0  0
 27 28  2  0  0  0
 29 30  2  0  0  0
 29 34  1  0  0  0
 30 31  1  0  0  0
 30 58  1  0  0  0
 31 32  2  0  0  0
 31 59  1  0  0  0
 32 33  1  0  0  0
 32 60  1  0  0  0
 33 34  2  0  0  0
 33 61  1  0  0  0
 34 35  1  0  0  0
 35 62  1  0  0  0
 35 63  1  0  0  0
 35 64  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL218375

>  <PubChem CID>
16105788

>  <Formula>
C26H29N3O5S

>  <Molecular Weight>
495.594000

>  <IUPAC Name>
ethyl 4-[[4-[(2-methylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]piperidine-1-carboxylate

>  <XlogP>
4.2

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCOC(=O)N1CCC(CC1)NS(=O)(=O)C2=CC=C(C3=CC=CC=C32)NC(=O)C4=CC=CC=C4C

>  <Isomeric SMILES>
CCOC(=O)N1CCC(CC1)NS(=O)(=O)C2=CC=C(C3=CC=CC=C32)NC(=O)C4=CC=CC=C4C

>  <InChI Std. ID>
InChI=1S/C26H29N3O5S/c1-3-34-26(31)29-16-14-19(15-17-29)28-35(32,33)24-13-12-23(21-10-6-7-11-22(21)24)27-25(30)20-9-5-4-8-18(20)2/h4-13,19,28H,3,14-17H2,1-2H3,(H,27,30)

>  <InChI Key>
LGJRRERRFSZFTJ-UHFFFAOYSA-N

