
 CHEMBL561812

 58 60  0  0  0  0  0  0  0  0999 V2000
    4.9388   11.6148    2.0019 C   0  0  0  0  0
    3.6944   11.2609    2.8090 C   0  0  0  0  0
    3.5266    9.7422    3.0390 C   0  0  0  0  0
    2.3911    9.3419    3.9797 C   0  0  0  0  0
    2.1298    7.9731    4.1883 C   0  0  0  0  0
    1.1515    7.5470    5.0885 C   0  0  0  0  0
    0.4216    8.4822    5.8133 C   0  0  0  0  0
    0.6629    9.8403    5.6278 C   0  0  0  0  0
    1.6347   10.2671    4.7166 C   0  0  0  0  0
    3.3187    9.0848    1.7413 N   0  0  0  0  0
    4.1199    8.1751    1.2199 C   0  0  0  0  0
    4.2272    7.4602    0.0486 C   0  0  0  0  0
    5.5066    6.8546    0.4759 C   0  0  0  0  0
    6.3380    6.0869    0.0488 O   0  0  0  0  0
    5.3360    7.5245    1.7843 C   0  0  0  0  0
    5.9613    7.4885    2.8138 O   0  0  0  0  0
    3.6173    7.3027   -1.1074 N   0  0  0  0  0
    2.2460    7.4432   -1.4357 C   0  0  0  0  0
    1.2367    7.4133   -0.4708 C   0  0  0  0  0
   -0.0956    7.6305   -0.8260 C   0  0  0  0  0
   -0.4402    7.8972   -2.1544 C   0  0  0  0  0
    0.5349    7.8829   -3.1575 C   0  0  0  0  0
    1.8798    7.6813   -2.7769 C   0  0  0  0  0
    2.9161    7.7220   -3.6894 O   0  0  0  0  0
    0.2246    8.1755   -4.5888 C   0  0  0  0  0
    1.1289    8.7353   -5.2197 O   0  0  0  0  0
   -0.9909    7.8291   -5.2026 N   0  0  0  0  0
   -1.9822    6.9197   -4.6361 C   0  0  0  0  0
   -1.1518    8.2208   -6.6227 C   0  0  0  0  0
   -0.4635    7.2065   -7.5436 C   0  0  0  0  0
   -2.6052    8.4315   -7.0586 C   0  0  0  0  0
    4.8855   11.2217    0.9826 H   0  0  0  0  0
    5.8409   11.2209    2.4809 H   0  0  0  0  0
    5.0423   12.7030    1.9339 H   0  0  0  0  0
    2.8123   11.6738    2.3032 H   0  0  0  0  0
    3.7838   11.7743    3.7740 H   0  0  0  0  0
    4.4491    9.3912    3.5177 H   0  0  0  0  0
    2.7047    7.2211    3.6520 H   0  0  0  0  0
    0.9734    6.4846    5.2318 H   0  0  0  0  0
   -0.3272    8.1535    6.5286 H   0  0  0  0  0
    0.1020   10.5730    6.2028 H   0  0  0  0  0
    1.7919   11.3373    4.6164 H   0  0  0  0  0
    2.5249    9.4534    1.2179 H   0  0  0  0  0
    4.1227    6.9637   -1.9341 H   0  0  0  0  0
    1.4730    7.1996    0.5683 H   0  0  0  0  0
   -0.8647    7.6018   -0.0572 H   0  0  0  0  0
   -1.4760    8.1291   -2.3787 H   0  0  0  0  0
    2.5693    8.1644   -4.4989 H   0  0  0  0  0
   -2.3546    6.2382   -5.4053 H   0  0  0  0  0
   -2.8148    7.5187   -4.2535 H   0  0  0  0  0
   -1.5648    6.3039   -3.8393 H   0  0  0  0  0
   -0.6430    9.1841   -6.7564 H   0  0  0  0  0
   -0.8936    6.2060   -7.4266 H   0  0  0  0  0
    0.6058    7.1308   -7.3196 H   0  0  0  0  0
   -0.5635    7.5002   -8.5937 H   0  0  0  0  0
   -3.1653    7.4914   -7.0957 H   0  0  0  0  0
   -2.6405    8.8675   -8.0636 H   0  0  0  0  0
   -3.1260    9.1120   -6.3777 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  3  1  0  0  0
  2 35  1  0  0  0
  2 36  1  0  0  0
  3 10  1  0  0  0
  3  4  1  0  0  0
  3 37  1  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5 38  1  0  0  0
  6  7  2  0  0  0
  6 39  1  0  0  0
  7  8  1  0  0  0
  7 40  1  0  0  0
  8  9  2  0  0  0
  8 41  1  0  0  0
  9 42  1  0  0  0
 10 11  1  0  0  0
 10 43  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 44  1  0  0  0
 18 23  1  0  0  0
 18 19  2  0  0  0
 19 20  1  0  0  0
 19 45  1  0  0  0
 20 21  2  0  0  0
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 21 22  1  0  0  0
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 22 23  2  0  0  0
 22 25  1  0  0  0
 23 24  1  0  0  0
 24 48  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 49  1  0  0  0
 28 50  1  0  0  0
 28 51  1  0  0  0
 29 31  1  0  0  0
 29 30  1  0  0  0
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 30 53  1  0  0  0
 30 54  1  0  0  0
 30 55  1  0  0  0
 31 56  1  0  0  0
 31 57  1  0  0  0
 31 58  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL561812

>  <PubChem CID>
10180509

>  <Formula>
C24H27N3O4

>  <Molecular Weight>
421.497000

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

>  <XlogP>
4.4

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
6

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

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

>  <InChI Std. ID>
InChI=1S/C24H27N3O4/c1-5-17(15-10-7-6-8-11-15)25-19-20(23(30)22(19)29)26-18-13-9-12-16(21(18)28)24(31)27(4)14(2)3/h6-14,17,25-26,28H,5H2,1-4H3/t17-/m1/s1

>  <InChI Key>
HJQGYKRAMBLSHY-QGZVFWFLSA-N

