
 CHEMBL3734951

 71 72  0  0  0  0  0  0  0  0999 V2000
    0.5251   -2.6492    1.1659 C   0  0  0  0  0
    1.9163   -2.2070    1.3624 C   0  0  0  0  0
    2.5531   -0.9847    1.3635 C   0  0  0  0  0
    3.9227   -1.1796    1.5022 N   0  0  0  0  0
    4.0494   -2.4930    1.5941 C   0  0  0  0  0
    2.8646   -3.1776    1.5343 O   0  0  0  0  0
    5.3066   -3.3117    1.6605 C   0  0  0  0  0
    5.4035   -4.3598    0.5316 C   0  0  0  0  0
    5.6002   -3.8508   -0.9180 C   0  0  0  0  0
    5.8873   -5.0492   -1.8321 C   0  0  0  0  0
    4.4020   -3.0872   -1.4846 C   0  0  0  0  0
    6.4457   -2.4047    1.6794 N   0  0  0  0  0
    7.6610   -2.7427    2.1923 C   0  0  0  0  0
    7.9254   -3.8393    2.6736 O   0  0  0  0  0
    8.5458   -1.7047    2.1069 N   0  0  0  0  0
    9.8675   -1.8174    2.6862 C   0  0  0  0  0
   10.7308   -0.6139    2.3906 C   0  0  0  0  0
   11.6677   -0.1781    3.3403 C   0  0  0  0  0
   12.4906    0.9204    3.0791 C   0  0  0  0  0
   12.3920    1.5941    1.8635 C   0  0  0  0  0
   11.4814    1.1612    0.9031 C   0  0  0  0  0
   10.6651    0.0575    1.1594 C   0  0  0  0  0
    1.9539    0.3320    1.1870 C   0  0  0  0  0
    0.7464    0.5360    1.1318 O   0  0  0  0  0
    2.9055    1.3169    1.0581 N   0  0  0  0  0
    2.5635    2.6811    0.6857 C   0  0  0  0  0
    3.7356    3.6379    0.9581 C   0  0  0  0  0
    4.9770    3.3455    0.1043 C   0  0  0  0  0
    6.1164    4.3186    0.3980 C   0  0  0  0  0
    7.2779    3.9460   -0.4043 N   0  0  0  0  0
    7.4330    4.4429   -1.5709 C   0  0  0  0  0
    6.6594    5.3041   -2.2662 N   0  0  0  0  0
    8.5151    4.1052   -2.3037 N   0  0  0  0  0
    2.1263    2.7608   -0.7816 C   0  0  0  0  0
    2.2703    1.9088   -1.6446 O   0  0  0  0  0
    1.5658    3.9495   -1.0947 O   0  0  0  0  0
    0.4218   -3.7243    1.3415 H   0  0  0  0  0
    0.2082   -2.4449    0.1379 H   0  0  0  0  0
   -0.1514   -2.1259    1.8471 H   0  0  0  0  0
    5.3004   -3.8485    2.6184 H   0  0  0  0  0
    4.5167   -5.0074    0.5638 H   0  0  0  0  0
    6.2551   -5.0126    0.7679 H   0  0  0  0  0
    6.4751   -3.1906   -0.9534 H   0  0  0  0  0
    6.8061   -5.5603   -1.5270 H   0  0  0  0  0
    6.0152   -4.7291   -2.8718 H   0  0  0  0  0
    5.0672   -5.7755   -1.8013 H   0  0  0  0  0
    3.4745   -3.6597   -1.3764 H   0  0  0  0  0
    4.5422   -2.8779   -2.5510 H   0  0  0  0  0
    4.2762   -2.1175   -1.0003 H   0  0  0  0  0
    6.3777   -1.5685    1.1193 H   0  0  0  0  0
    8.1286   -0.7863    2.1408 H   0  0  0  0  0
   10.3504   -2.7263    2.3073 H   0  0  0  0  0
    9.7316   -1.9305    3.7691 H   0  0  0  0  0
   11.7644   -0.6934    4.2938 H   0  0  0  0  0
   13.2098    1.2496    3.8244 H   0  0  0  0  0
   13.0292    2.4511    1.6628 H   0  0  0  0  0
   11.4078    1.6798   -0.0494 H   0  0  0  0  0
    9.9735   -0.2743    0.3873 H   0  0  0  0  0
    3.8570    0.9766    0.9604 H   0  0  0  0  0
    1.6979    2.9705    1.2947 H   0  0  0  0  0
    4.0082    3.5783    2.0197 H   0  0  0  0  0
    3.4125    4.6694    0.7705 H   0  0  0  0  0
    4.7206    3.4008   -0.9597 H   0  0  0  0  0
    5.3336    2.3248    0.2845 H   0  0  0  0  0
    6.3987    4.2475    1.4545 H   0  0  0  0  0
    5.8087    5.3580    0.2340 H   0  0  0  0  0
    5.7202    5.4107   -1.9075 H   0  0  0  0  0
    6.6462    5.0915   -3.2573 H   0  0  0  0  0
    9.1704    3.5871   -1.7266 H   0  0  0  0  0
    8.9662    4.9114   -2.7194 H   0  0  0  0  0
    1.3040    3.8423   -2.0335 H   0  0  0  0  0
  1  2  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  2  6  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 23  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  5  7  1  0  0  0
  7 12  1  0  0  0
  7  8  1  0  0  0
  7 40  1  0  0  0
  8  9  1  0  0  0
  8 41  1  0  0  0
  8 42  1  0  0  0
  9 11  1  0  0  0
  9 10  1  0  0  0
  9 43  1  0  0  0
 10 44  1  0  0  0
 10 45  1  0  0  0
 10 46  1  0  0  0
 11 47  1  0  0  0
 11 48  1  0  0  0
 11 49  1  0  0  0
 12 13  1  0  0  0
 12 50  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 16  1  0  0  0
 15 51  1  0  0  0
 16 17  1  0  0  0
 16 52  1  0  0  0
 16 53  1  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 54  1  0  0  0
 19 20  2  0  0  0
 19 55  1  0  0  0
 20 21  1  0  0  0
 20 56  1  0  0  0
 21 22  2  0  0  0
 21 57  1  0  0  0
 22 58  1  0  0  0
 23 25  1  0  0  0
 23 24  2  0  0  0
 25 26  1  0  0  0
 25 59  1  0  0  0
 26 34  1  0  0  0
 26 27  1  0  0  0
 26 60  1  0  0  0
 27 28  1  0  0  0
 27 61  1  0  0  0
 27 62  1  0  0  0
 28 29  1  0  0  0
 28 63  1  0  0  0
 28 64  1  0  0  0
 29 30  1  0  0  0
 29 65  1  0  0  0
 29 66  1  0  0  0
 30 31  2  0  0  0
 31 33  1  0  0  0
 31 32  1  0  0  0
 32 67  1  0  0  0
 32 68  1  0  0  0
 33 69  1  0  0  0
 33 70  1  0  0  0
 34 36  1  0  0  0
 34 35  2  0  0  0
 36 71  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3734951

>  <PubChem CID>
117634970

>  <Formula>
C24H35N7O5

>  <Molecular Weight>
501.588000

>  <IUPAC Name>
(2S)-2-[[2-[(1S)-1-(benzylcarbamoylamino)-3-methylbutyl]-5-methyl-1,3-oxazole-4-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid

>  <XlogP>
1.3

>  <Hydrogen Bond Donors>
6

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC1=C(N=C(O1)C(CC(C)C)NC(=O)NCC2=CC=CC=C2)C(=O)NC(CCCN=C(N)N)C(=O)O

>  <Isomeric SMILES>
CC1=C(N=C(O1)[C@H](CC(C)C)NC(=O)NCC2=CC=CC=C2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O

>  <InChI Std. ID>
InChI=1S/C24H35N7O5/c1-14(2)12-18(30-24(35)28-13-16-8-5-4-6-9-16)21-31-19(15(3)36-21)20(32)29-17(22(33)34)10-7-11-27-23(25)26/h4-6,8-9,14,17-18H,7,10-13H2,1-3H3,(H,29,32)(H,33,34)(H4,25,26,27)(H2,28,30,35)/t17-,18-/m0/s1

>  <InChI Key>
NERXLPIHGJNYTC-ROUUACIJSA-N

