
 CHEMBL3752860

 69 71  0  0  0  0  0  0  0  0999 V2000
    2.2615   -0.7519    1.0267 C   0  0  0  0  0
    3.4868    0.1499    0.9498 C   0  0  0  0  0
    4.2337    0.0961   -0.4064 C   0  0  0  0  0
    3.2919    0.4502   -1.5654 C   0  0  0  0  0
    5.5139    0.9725   -0.3294 C   0  0  0  0  0
    6.4851    0.7596   -1.5162 C   0  0  0  0  0
    6.1302    0.6845   -2.6907 O   0  0  0  0  0
    7.8251    0.8326   -1.1359 N   0  0  0  0  0
    8.7586    0.8605   -2.1927 N   0  0  0  0  0
   10.0884    1.1486   -1.8217 C   0  0  0  0  0
   10.9336    1.7824   -2.7437 C   0  0  0  0  0
   12.2828    2.0036   -2.4517 C   0  0  0  0  0
   12.8137    1.5690   -1.2403 C   0  0  0  0  0
   11.9973    0.9090   -0.3257 C   0  0  0  0  0
   10.6475    0.6930   -0.6196 C   0  0  0  0  0
    5.2170    2.3986   -0.2280 N   0  0  0  0  0
    6.1470    3.2941    0.2550 C   0  0  0  0  0
    7.2538    2.9290    0.6481 O   0  0  0  0  0
    5.6758    4.7659    0.2460 C   0  0  0  0  0
    6.6504    5.6451    1.0423 C   0  0  0  0  0
    6.2355    7.1290    1.1848 C   0  0  0  0  0
    4.8484    7.3362    1.8140 C   0  0  0  0  0
    4.8088    6.9308    3.2852 C   0  0  0  0  0
    5.8686    7.6719    4.0965 C   0  0  0  0  0
    7.2642    7.5414    3.4921 C   0  0  0  0  0
    7.2844    7.9037    2.0060 C   0  0  0  0  0
    5.5526    5.2342   -1.1311 N   0  0  0  0  0
    4.4221    5.0247   -1.8895 C   0  0  0  0  0
    3.4767    4.3672   -1.4541 O   0  0  0  0  0
    4.4501    5.6068   -3.2066 C   0  0  0  0  0
    3.5157    5.6415   -4.2166 C   0  0  0  0  0
    4.1407    6.3692   -5.2428 C   0  0  0  0  0
    5.3709    6.7602   -4.9022 N   0  0  0  0  0
    5.5652    6.2788   -3.6175 O   0  0  0  0  0
    1.8722   -0.7693    2.0503 H   0  0  0  0  0
    2.5064   -1.7783    0.7385 H   0  0  0  0  0
    1.4560   -0.3894    0.3810 H   0  0  0  0  0
    4.1772   -0.1480    1.7486 H   0  0  0  0  0
    3.1758    1.1785    1.1701 H   0  0  0  0  0
    4.5608   -0.9415   -0.5639 H   0  0  0  0  0
    2.8407    1.4383   -1.4372 H   0  0  0  0  0
    2.4776   -0.2783   -1.6408 H   0  0  0  0  0
    3.7988    0.4297   -2.5321 H   0  0  0  0  0
    6.0585    0.6856    0.5811 H   0  0  0  0  0
    8.0351    1.4463   -0.3404 H   0  0  0  0  0
    8.4155    1.3910   -2.9962 H   0  0  0  0  0
   10.5466    2.1077   -3.7059 H   0  0  0  0  0
   12.9201    2.5018   -3.1776 H   0  0  0  0  0
   13.8651    1.7280   -1.0170 H   0  0  0  0  0
   12.4121    0.5440    0.6103 H   0  0  0  0  0
   10.0416    0.1371    0.0908 H   0  0  0  0  0
    4.4056    2.7753   -0.7174 H   0  0  0  0  0
    4.6876    4.7748    0.7198 H   0  0  0  0  0
    7.6381    5.6116    0.5608 H   0  0  0  0  0
    6.7876    5.1948    2.0323 H   0  0  0  0  0
    6.2159    7.5680    0.1787 H   0  0  0  0  0
    4.0749    6.7988    1.2565 H   0  0  0  0  0
    4.5840    8.3995    1.7370 H   0  0  0  0  0
    3.8170    7.1487    3.6973 H   0  0  0  0  0
    4.9570    5.8490    3.3810 H   0  0  0  0  0
    5.5999    8.7341    4.1518 H   0  0  0  0  0
    5.8757    7.2934    5.1250 H   0  0  0  0  0
    7.9586    8.1929    4.0353 H   0  0  0  0  0
    7.6294    6.5177    3.6331 H   0  0  0  0  0
    7.0886    8.9792    1.9046 H   0  0  0  0  0
    8.2880    7.7321    1.5992 H   0  0  0  0  0
    6.3636    5.6411   -1.5856 H   0  0  0  0  0
    2.5283    5.2053   -4.2008 H   0  0  0  0  0
    3.7593    6.6344   -6.2195 H   0  0  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2  3  1  0  0  0
  2 38  1  0  0  0
  2 39  1  0  0  0
  3  5  1  0  0  0
  3  4  1  0  0  0
  3 40  1  0  0  0
  4 41  1  0  0  0
  4 42  1  0  0  0
  4 43  1  0  0  0
  5 16  1  0  0  0
  5  6  1  0  0  0
  5 44  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8  9  1  0  0  0
  8 45  1  0  0  0
  9 10  1  0  0  0
  9 46  1  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 11 47  1  0  0  0
 12 13  2  0  0  0
 12 48  1  0  0  0
 13 14  1  0  0  0
 13 49  1  0  0  0
 14 15  2  0  0  0
 14 50  1  0  0  0
 15 51  1  0  0  0
 16 17  1  0  0  0
 16 52  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 27  1  0  0  0
 19 20  1  0  0  0
 19 53  1  0  0  0
 20 21  1  0  0  0
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 20 55  1  0  0  0
 21 26  1  0  0  0
 21 22  1  0  0  0
 21 56  1  0  0  0
 22 23  1  0  0  0
 22 57  1  0  0  0
 22 58  1  0  0  0
 23 24  1  0  0  0
 23 59  1  0  0  0
 23 60  1  0  0  0
 24 25  1  0  0  0
 24 61  1  0  0  0
 24 62  1  0  0  0
 25 26  1  0  0  0
 25 63  1  0  0  0
 25 64  1  0  0  0
 26 65  1  0  0  0
 26 66  1  0  0  0
 27 28  1  0  0  0
 27 67  1  0  0  0
 28 30  1  0  0  0
 28 29  2  0  0  0
 30 31  2  0  0  0
 30 34  1  0  0  0
 31 32  1  0  0  0
 31 68  1  0  0  0
 32 33  2  0  0  0
 32 69  1  0  0  0
 33 34  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3752860

>  <PubChem CID>
127037434

>  <Formula>
C25H35N5O4

>  <Molecular Weight>
469.586000

>  <IUPAC Name>
N-[(2S)-3-cyclohexyl-1-[[(2S,3S)-3-methyl-1-oxo-1-(2-phenylhydrazinyl)pentan-2-yl]amino]-1-oxopropan-2-yl]-1,2-oxazole-5-carboxamide

>  <XlogP>
5.9

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCC(C)C(C(=O)NNC1=CC=CC=C1)NC(=O)C(CC2CCCCC2)NC(=O)C3=CC=NO3

>  <Isomeric SMILES>
CC[C@H](C)[C@@H](C(=O)NNC1=CC=CC=C1)NC(=O)[C@H](CC2CCCCC2)NC(=O)C3=CC=NO3

>  <InChI Std. ID>
InChI=1S/C25H35N5O4/c1-3-17(2)22(25(33)30-29-19-12-8-5-9-13-19)28-23(31)20(16-18-10-6-4-7-11-18)27-24(32)21-14-15-26-34-21/h5,8-9,12-15,17-18,20,22,29H,3-4,6-7,10-11,16H2,1-2H3,(H,27,32)(H,28,31)(H,30,33)/t17-,20-,22-/m0/s1

>  <InChI Key>
LDMSIJNNVIQDPB-XJABCFGWSA-N

