
 CHEMBL564068

 53 56  0  0  0  0  0  0  0  0999 V2000
    5.4123   -0.9279    2.8387 C   0  0  0  0  0
    4.6657    0.2509    2.2249 C   0  0  0  0  0
    4.7389    0.2644    0.6864 C   0  0  0  0  0
    3.8690   -0.8142    0.0519 C   0  0  0  0  0
    2.4715   -0.7037   -0.0447 C   0  0  0  0  0
    1.7131   -1.7140   -0.6421 C   0  0  0  0  0
    2.3340   -2.8634   -1.1239 C   0  0  0  0  0
    3.7139   -3.0048   -1.0100 C   0  0  0  0  0
    4.4754   -1.9873   -0.4317 C   0  0  0  0  0
    4.3559    1.5942    0.1866 N   0  0  0  0  0
    5.1986    2.5973    0.0387 C   0  0  0  0  0
    5.1380    3.9328   -0.2866 C   0  0  0  0  0
    6.6069    4.0842   -0.1339 C   0  0  0  0  0
    7.4737    4.9250   -0.1787 O   0  0  0  0  0
    6.6721    2.6463    0.2023 C   0  0  0  0  0
    7.5808    1.9181    0.5082 O   0  0  0  0  0
    4.1805    4.7869   -0.5727 N   0  0  0  0  0
    4.2168    6.1532   -0.9406 C   0  0  0  0  0
    5.3431    6.7901   -1.4700 C   0  0  0  0  0
    5.3402    8.1621   -1.7437 C   0  0  0  0  0
    4.1910    8.9166   -1.5283 C   0  0  0  0  0
    3.0334    8.2880   -1.0634 C   0  0  0  0  0
    3.0610    6.9273   -0.7294 C   0  0  0  0  0
    1.9608    6.2810   -0.2036 O   0  0  0  0  0
    1.7595    9.0243   -0.9637 C   0  0  0  0  0
    1.0535    8.8500    0.0286 O   0  0  0  0  0
    1.3355    9.8096   -2.0120 N   0  0  0  0  0
    1.8345    9.8320   -3.3527 C   0  0  0  0  0
    2.2381    8.6016   -4.1236 C   0  0  0  0  0
    0.9629    9.3037   -4.4645 C   0  0  0  0  0
    5.4022   -0.8525    3.9307 H   0  0  0  0  0
    6.4580   -0.9404    2.5134 H   0  0  0  0  0
    4.9536   -1.8824    2.5653 H   0  0  0  0  0
    5.1144    1.1695    2.6242 H   0  0  0  0  0
    3.6240    0.2417    2.5680 H   0  0  0  0  0
    5.7742    0.0696    0.3792 H   0  0  0  0  0
    1.9515    0.1683    0.3420 H   0  0  0  0  0
    0.6351   -1.6041   -0.7285 H   0  0  0  0  0
    1.7422   -3.6503   -1.5838 H   0  0  0  0  0
    4.2000   -3.9067   -1.3731 H   0  0  0  0  0
    5.5531   -2.1207   -0.3543 H   0  0  0  0  0
    3.3544    1.7395    0.1006 H   0  0  0  0  0
    3.2009    4.5218   -0.4284 H   0  0  0  0  0
    6.2445    6.2352   -1.7051 H   0  0  0  0  0
    6.2373    8.6320   -2.1401 H   0  0  0  0  0
    4.1960    9.9798   -1.7506 H   0  0  0  0  0
    1.3412    6.9745    0.1173 H   0  0  0  0  0
    0.4310   10.2393   -1.8452 H   0  0  0  0  0
    2.3836   10.7460   -3.5700 H   0  0  0  0  0
    2.1576    7.6230   -3.6653 H   0  0  0  0  0
    3.0768    8.6928   -4.8054 H   0  0  0  0  0
    0.9255    9.8533   -5.3969 H   0  0  0  0  0
    0.0394    8.7969   -4.2073 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 23  1  0  0  0
 18 19  2  0  0  0
 19 20  1  0  0  0
 19 44  1  0  0  0
 20 21  2  0  0  0
 20 45  1  0  0  0
 21 22  1  0  0  0
 21 46  1  0  0  0
 22 23  2  0  0  0
 22 25  1  0  0  0
 23 24  1  0  0  0
 24 47  1  0  0  0
 25 27  1  0  0  0
 25 26  2  0  0  0
 27 28  1  0  0  0
 27 48  1  0  0  0
 28 30  1  0  0  0
 28 29  1  0  0  0
 28 49  1  0  0  0
 29 30  1  0  0  0
 29 50  1  0  0  0
 29 51  1  0  0  0
 30 52  1  0  0  0
 30 53  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL564068

>  <PubChem CID>
45272020

>  <Formula>
C23H23N3O4

>  <Molecular Weight>
405.454000

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

>  <XlogP>
4.0

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCC(C1=CC=CC=C1)NC2=C(C(=O)C2=O)NC3=CC=CC(=C3O)C(=O)NC4CC4

>  <Isomeric SMILES>
CC[C@H](C1=CC=CC=C1)NC2=C(C(=O)C2=O)NC3=CC=CC(=C3O)C(=O)NC4CC4

>  <InChI Std. ID>
InChI=1S/C23H23N3O4/c1-2-16(13-7-4-3-5-8-13)25-18-19(22(29)21(18)28)26-17-10-6-9-15(20(17)27)23(30)24-14-11-12-14/h3-10,14,16,25-27H,2,11-12H2,1H3,(H,24,30)/t16-/m1/s1

>  <InChI Key>
BAQJILMZQRBQSL-MRXNPFEDSA-N

