
 CHEMBL122922

 56 57  0  0  0  0  0  0  0  0999 V2000
    3.1701   -0.6469   -0.9767 C   0  0  0  0  0
    4.3915    0.2010   -0.5630 C   0  0  0  0  0
    5.6631   -0.6274   -0.8092 C   0  0  0  0  0
    4.4255    1.4504   -1.4590 C   0  0  0  0  0
    4.2321    0.5589    0.9434 C   0  0  0  0  0
    5.3700    1.3360    1.6128 C   0  0  0  0  0
    5.4489    2.7069    1.1589 N   0  0  0  0  0
    6.6512    3.3622    1.0100 C   0  0  0  0  0
    7.7406    2.8597    1.2792 O   0  0  0  0  0
    6.5322    4.7956    0.4580 C   0  0  0  0  0
    5.9937    5.7836    1.4946 C   0  0  0  0  0
    6.8824    5.9306    2.7273 C   0  0  0  0  0
    6.2630    6.9107    3.6801 C   0  0  0  0  0
    5.3452    6.6782    4.4493 O   0  0  0  0  0
    6.7826    8.1463    3.5737 O   0  0  0  0  0
    7.8351    5.1833   -0.0669 N   0  0  0  0  0
    7.9454    6.0334   -1.1443 C   0  0  0  0  0
    6.9890    6.6403   -1.6136 O   0  0  0  0  0
    9.2888    6.1286   -1.7813 C   0  0  0  0  0
   10.4703    5.8589   -1.0790 C   0  0  0  0  0
   11.7136    5.8844   -1.7337 C   0  0  0  0  0
   12.9033    5.5853   -1.0509 C   0  0  0  0  0
   14.1292    5.5888   -1.7181 C   0  0  0  0  0
   14.1827    5.8979   -3.0739 C   0  0  0  0  0
   13.0111    6.2093   -3.7655 C   0  0  0  0  0
   11.7695    6.2063   -3.1103 C   0  0  0  0  0
   10.5834    6.5121   -3.7940 C   0  0  0  0  0
    9.3529    6.4750   -3.1348 C   0  0  0  0  0
    2.2363   -0.0935   -0.8261 H   0  0  0  0  0
    3.1110   -1.5703   -0.3897 H   0  0  0  0  0
    3.2213   -0.9303   -2.0342 H   0  0  0  0  0
    5.6800   -1.5231   -0.1786 H   0  0  0  0  0
    6.5700   -0.0504   -0.6017 H   0  0  0  0  0
    5.7222   -0.9556   -1.8535 H   0  0  0  0  0
    3.5884    2.1212   -1.2366 H   0  0  0  0  0
    4.3563    1.1766   -2.5184 H   0  0  0  0  0
    5.3569    2.0120   -1.3430 H   0  0  0  0  0
    4.1103   -0.3775    1.5051 H   0  0  0  0  0
    3.2963    1.1177    1.0801 H   0  0  0  0  0
    6.3313    0.8302    1.4834 H   0  0  0  0  0
    5.1790    1.3868    2.6908 H   0  0  0  0  0
    4.5858    3.2216    1.0341 H   0  0  0  0  0
    5.8330    4.7557   -0.3874 H   0  0  0  0  0
    4.9907    5.4707    1.8119 H   0  0  0  0  0
    5.8699    6.7690    1.0266 H   0  0  0  0  0
    7.8893    6.2723    2.4628 H   0  0  0  0  0
    7.0004    4.9802    3.2596 H   0  0  0  0  0
    6.2638    8.6851    4.2068 H   0  0  0  0  0
    8.5963    4.5498    0.1596 H   0  0  0  0  0
   10.4369    5.6325   -0.0168 H   0  0  0  0  0
   12.8842    5.3374    0.0083 H   0  0  0  0  0
   15.0412    5.3464   -1.1787 H   0  0  0  0  0
   15.1366    5.8959   -3.5952 H   0  0  0  0  0
   13.0743    6.4488   -4.8247 H   0  0  0  0  0
   10.6058    6.7714   -4.8504 H   0  0  0  0  0
    8.4419    6.7001   -3.6862 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  5  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 32  1  0  0  0
  3 33  1  0  0  0
  3 34  1  0  0  0
  4 35  1  0  0  0
  4 36  1  0  0  0
  4 37  1  0  0  0
  5  6  1  0  0  0
  5 38  1  0  0  0
  5 39  1  0  0  0
  6  7  1  0  0  0
  6 40  1  0  0  0
  6 41  1  0  0  0
  7  8  1  0  0  0
  7 42  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 16  1  0  0  0
 10 11  1  0  0  0
 10 43  1  0  0  0
 11 12  1  0  0  0
 11 44  1  0  0  0
 11 45  1  0  0  0
 12 13  1  0  0  0
 12 46  1  0  0  0
 12 47  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 48  1  0  0  0
 16 17  1  0  0  0
 16 49  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 28  1  0  0  0
 19 20  2  0  0  0
 20 21  1  0  0  0
 20 50  1  0  0  0
 21 26  1  0  0  0
 21 22  2  0  0  0
 22 23  1  0  0  0
 22 51  1  0  0  0
 23 24  2  0  0  0
 23 52  1  0  0  0
 24 25  1  0  0  0
 24 53  1  0  0  0
 25 26  2  0  0  0
 25 54  1  0  0  0
 26 27  1  0  0  0
 27 28  2  0  0  0
 27 55  1  0  0  0
 28 56  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL122922

>  <PubChem CID>
44349023

>  <Formula>
C22H28N2O4

>  <Molecular Weight>
384.476000

>  <IUPAC Name>
5-(3,3-dimethylbutylamino)-4-(naphthalene-2-carbonylamino)-5-oxopentanoic acid

>  <XlogP>
3.8

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC(C)(C)CCNC(=O)C(CCC(=O)O)NC(=O)C1=CC2=CC=CC=C2C=C1

>  <Isomeric SMILES>
CC(C)(C)CCNC(=O)C(CCC(=O)O)NC(=O)C1=CC2=CC=CC=C2C=C1

>  <InChI Std. ID>
InChI=1S/C22H28N2O4/c1-22(2,3)12-13-23-21(28)18(10-11-19(25)26)24-20(27)17-9-8-15-6-4-5-7-16(15)14-17/h4-9,14,18H,10-13H2,1-3H3,(H,23,28)(H,24,27)(H,25,26)

>  <InChI Key>
CVLRHNHCSGVRPR-UHFFFAOYSA-N

