
 CHEMBL562781

 55 57  0  0  0  0  0  0  0  0999 V2000
    4.1562    1.2249    3.2431 C   0  0  0  0  0
    3.1520    2.0227    2.4160 C   0  0  0  0  0
    3.0710    1.5583    0.9390 C   0  0  0  0  0
    1.9406    2.1719    0.1095 C   0  0  0  0  0
    2.0451    2.2528   -1.2925 C   0  0  0  0  0
    1.0348    2.8278   -2.0673 C   0  0  0  0  0
   -0.1280    3.2909   -1.4631 C   0  0  0  0  0
   -0.2842    3.1663   -0.0869 C   0  0  0  0  0
    0.7383    2.6125    0.6910 C   0  0  0  0  0
    4.3937    1.7099    0.2971 N   0  0  0  0  0
    5.0498    2.8509    0.1335 C   0  0  0  0  0
    4.8185    4.2000   -0.0158 C   0  0  0  0  0
    6.2727    4.5006    0.0783 C   0  0  0  0  0
    7.0219    5.4029    0.3703 O   0  0  0  0  0
    6.5177    3.0411   -0.0186 C   0  0  0  0  0
    7.5122    2.3580   -0.0367 O   0  0  0  0  0
    3.7531    4.9714   -0.0815 N   0  0  0  0  0
    3.5745    6.3364   -0.4369 C   0  0  0  0  0
    2.4300    7.0044    0.0747 C   0  0  0  0  0
    2.1456    8.3212   -0.3157 C   0  0  0  0  0
    3.0352    9.0273   -1.1149 C   0  0  0  0  0
    4.2390    8.4413   -1.5083 C   0  0  0  0  0
    4.4670    7.0745   -1.2430 C   0  0  0  0  0
    5.5076    6.4108   -1.8540 O   0  0  0  0  0
    5.2280    9.2357   -2.2829 C   0  0  0  0  0
    5.7962    8.6518   -3.2081 O   0  0  0  0  0
    5.5038   10.5680   -1.9327 N   0  0  0  0  0
    5.3216   11.0843   -0.5790 C   0  0  0  0  0
    6.5123   11.2566   -2.7225 C   0  0  0  0  0
    1.4432    6.3234    0.9866 C   0  0  0  0  0
    4.1453    1.5728    4.2814 H   0  0  0  0  0
    5.1769    1.3354    2.8668 H   0  0  0  0  0
    3.8992    0.1607    3.2434 H   0  0  0  0  0
    3.4023    3.0890    2.4743 H   0  0  0  0  0
    2.1828    1.9048    2.9113 H   0  0  0  0  0
    2.8514    0.4815    0.9524 H   0  0  0  0  0
    2.9395    1.8907   -1.7972 H   0  0  0  0  0
    1.1617    2.9123   -3.1437 H   0  0  0  0  0
   -0.9137    3.7396   -2.0649 H   0  0  0  0  0
   -1.2005    3.5105    0.3871 H   0  0  0  0  0
    0.5624    2.5369    1.7602 H   0  0  0  0  0
    4.9408    0.8506    0.3788 H   0  0  0  0  0
    2.8448    4.5087   -0.0905 H   0  0  0  0  0
    1.2283    8.8060    0.0125 H   0  0  0  0  0
    2.7790   10.0353   -1.4297 H   0  0  0  0  0
    5.9119    7.0170   -2.5139 H   0  0  0  0  0
    4.2749   11.0609   -0.2787 H   0  0  0  0  0
    5.6465   12.1284   -0.5290 H   0  0  0  0  0
    5.9105   10.4810    0.1173 H   0  0  0  0  0
    6.5714   10.8580   -3.7387 H   0  0  0  0  0
    7.4846   11.1394   -2.2341 H   0  0  0  0  0
    6.2539   12.3184   -2.7803 H   0  0  0  0  0
    1.9412    5.6420    1.6835 H   0  0  0  0  0
    0.7121    5.7746    0.3901 H   0  0  0  0  0
    0.9067    7.0555    1.5998 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  3  1  0  0  0
  2 34  1  0  0  0
  2 35  1  0  0  0
  3 10  1  0  0  0
  3  4  1  0  0  0
  3 36  1  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5 37  1  0  0  0
  6  7  2  0  0  0
  6 38  1  0  0  0
  7  8  1  0  0  0
  7 39  1  0  0  0
  8  9  2  0  0  0
  8 40  1  0  0  0
  9 41  1  0  0  0
 10 11  1  0  0  0
 10 42  1  0  0  0
 11 15  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 12 17  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 16  2  0  0  0
 17 18  1  0  0  0
 17 43  1  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 30  1  0  0  0
 20 21  2  0  0  0
 20 44  1  0  0  0
 21 22  1  0  0  0
 21 45  1  0  0  0
 22 23  2  0  0  0
 22 25  1  0  0  0
 23 24  1  0  0  0
 24 46  1  0  0  0
 25 27  1  0  0  0
 25 26  2  0  0  0
 27 29  1  0  0  0
 27 28  1  0  0  0
 28 47  1  0  0  0
 28 48  1  0  0  0
 28 49  1  0  0  0
 29 50  1  0  0  0
 29 51  1  0  0  0
 29 52  1  0  0  0
 30 53  1  0  0  0
 30 54  1  0  0  0
 30 55  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL562781

>  <PubChem CID>
44249825

>  <Formula>
C23H25N3O4

>  <Molecular Weight>
407.470000

>  <IUPAC Name>
3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxy-N,N,4-trimethylbenzamide

>  <XlogP>
4.0

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCC(C1=CC=CC=C1)NC2=C(C(=O)C2=O)NC3=C(C=CC(=C3O)C(=O)N(C)C)C

>  <Isomeric SMILES>
CC[C@H](C1=CC=CC=C1)NC2=C(C(=O)C2=O)NC3=C(C=CC(=C3O)C(=O)N(C)C)C

>  <InChI Std. ID>
InChI=1S/C23H25N3O4/c1-5-16(14-9-7-6-8-10-14)24-18-19(22(29)21(18)28)25-17-13(2)11-12-15(20(17)27)23(30)26(3)4/h6-12,16,24-25,27H,5H2,1-4H3/t16-/m1/s1

>  <InChI Key>
AXLRSENOHOPWNY-MRXNPFEDSA-N

