
 CHEMBL228582

 48 49  0  0  0  0  0  0  0  0999 V2000
    0.9262    1.4005   -5.5757 C   0  0  0  0  0
    0.3546    1.3519   -4.1832 C   0  0  0  0  0
    0.9555    1.9999   -3.0784 C   0  0  0  0  0
    0.3241    1.9055   -1.8217 C   0  0  0  0  0
   -0.8568    1.1833   -1.6600 C   0  0  0  0  0
   -1.4365    0.5342   -2.7401 C   0  0  0  0  0
   -0.8325    0.6159   -3.9940 C   0  0  0  0  0
   -1.5973    1.0892   -0.1094 Cl  0  0  0  0  0
    2.2055    2.7624   -3.1700 C   0  0  0  0  0
    3.3491    2.6842   -3.9408 C   0  0  0  0  0
    4.1963    3.7399   -3.5297 C   0  0  0  0  0
    3.5402    4.4029   -2.5149 C   0  0  0  0  0
    2.3277    3.8065   -2.2915 O   0  0  0  0  0
    3.9398    5.5489   -1.7248 C   0  0  0  0  0
    4.9974    6.1510   -1.8961 O   0  0  0  0  0
    3.0361    5.9125   -0.7494 N   0  0  0  0  0
    3.3741    6.9098    0.2614 C   0  0  0  0  0
    2.1160    7.6385    0.7453 C   0  0  0  0  0
    1.4361    8.4288   -0.3820 C   0  0  0  0  0
    0.2421    9.2424    0.1155 C   0  0  0  0  0
   -0.7780    8.3393    0.6305 N   0  0  0  0  0
   -1.9039    8.2053    0.0472 C   0  0  0  0  0
   -2.3933    8.7699   -1.0775 N   0  0  0  0  0
   -2.8288    7.3777    0.5794 N   0  0  0  0  0
    4.1105    6.2964    1.4621 C   0  0  0  0  0
    4.4694    6.8917    2.4685 O   0  0  0  0  0
    4.3763    4.9745    1.3409 O   0  0  0  0  0
    1.1667    2.4287   -5.8636 H   0  0  0  0  0
    0.2083    1.0292   -6.3153 H   0  0  0  0  0
    1.8175    0.7700   -5.6420 H   0  0  0  0  0
    0.7641    2.3938   -0.9548 H   0  0  0  0  0
   -2.3548   -0.0336   -2.6181 H   0  0  0  0  0
   -1.3007    0.1037   -4.8326 H   0  0  0  0  0
    3.5637    1.9524   -4.7051 H   0  0  0  0  0
    5.1766    3.9924   -3.9118 H   0  0  0  0  0
    2.3006    5.2440   -0.5501 H   0  0  0  0  0
    4.0727    7.6285   -0.1833 H   0  0  0  0  0
    2.3810    8.3302    1.5553 H   0  0  0  0  0
    1.4120    6.9129    1.1732 H   0  0  0  0  0
    1.1043    7.7452   -1.1722 H   0  0  0  0  0
    2.1646    9.1145   -0.8318 H   0  0  0  0  0
   -0.1130    9.8937   -0.6890 H   0  0  0  0  0
    0.5591    9.9098    0.9251 H   0  0  0  0  0
   -1.6948    9.1768   -1.6850 H   0  0  0  0  0
   -2.9922    8.1359   -1.5933 H   0  0  0  0  0
   -2.5192    7.0694    1.4964 H   0  0  0  0  0
   -3.7403    7.8137    0.6448 H   0  0  0  0  0
    4.9011    4.7693    2.1442 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3  9  1  0  0  0
  4  5  2  0  0  0
  4 31  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 32  1  0  0  0
  7 33  1  0  0  0
  9 10  2  0  0  0
  9 13  1  0  0  0
 10 11  1  0  0  0
 10 34  1  0  0  0
 11 12  2  0  0  0
 11 35  1  0  0  0
 12 13  1  0  0  0
 12 14  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 16 17  1  0  0  0
 16 36  1  0  0  0
 17 25  1  0  0  0
 17 18  1  0  0  0
 17 37  1  0  0  0
 18 19  1  0  0  0
 18 38  1  0  0  0
 18 39  1  0  0  0
 19 20  1  0  0  0
 19 40  1  0  0  0
 19 41  1  0  0  0
 20 21  1  0  0  0
 20 42  1  0  0  0
 20 43  1  0  0  0
 21 22  2  0  0  0
 22 24  1  0  0  0
 22 23  1  0  0  0
 23 44  1  0  0  0
 23 45  1  0  0  0
 24 46  1  0  0  0
 24 47  1  0  0  0
 25 27  1  0  0  0
 25 26  2  0  0  0
 27 48  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL228582

>  <PubChem CID>
44426465

>  <Formula>
C18H21ClN4O4

>  <Molecular Weight>
392.840000

>  <IUPAC Name>
(2R)-2-[[5-(5-chloro-2-methylphenyl)furan-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid

>  <XlogP>
2.0

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=C(C=C(C=C1)Cl)C2=CC=C(O2)C(=O)NC(CCCN=C(N)N)C(=O)O

>  <Isomeric SMILES>
CC1=C(C=C(C=C1)Cl)C2=CC=C(O2)C(=O)N[C@H](CCCN=C(N)N)C(=O)O

>  <InChI Std. ID>
InChI=1S/C18H21ClN4O4/c1-10-4-5-11(19)9-12(10)14-6-7-15(27-14)16(24)23-13(17(25)26)3-2-8-22-18(20)21/h4-7,9,13H,2-3,8H2,1H3,(H,23,24)(H,25,26)(H4,20,21,22)/t13-/m1/s1

>  <InChI Key>
AGBGPYUVINQNMB-CYBMUJFWSA-N

