
 CHEMBL229005

 58 60  0  0  0  0  0  0  0  0999 V2000
    3.3697    7.1583   -1.2487 C   0  0  0  0  0
    3.1983    6.2585   -0.1918 C   0  0  0  0  0
    2.6305    4.9905   -0.4130 C   0  0  0  0  0
    2.2361    4.6523   -1.7201 C   0  0  0  0  0
    2.4205    5.5520   -2.7634 C   0  0  0  0  0
    2.9821    6.8018   -2.5390 C   0  0  0  0  0
    2.0482    5.2080   -4.0032 F   0  0  0  0  0
    2.4356    4.0121    0.7510 C   0  0  0  0  0
    0.9638    3.8036    1.1589 C   0  0  0  0  0
    0.5398    2.6202    1.7935 C   0  0  0  0  0
   -0.7933    2.4427    2.1549 C   0  0  0  0  0
   -1.7345    3.4367    1.9339 C   0  0  0  0  0
   -1.3323    4.6358    1.3550 C   0  0  0  0  0
    0.0039    4.8207    0.9815 C   0  0  0  0  0
   -1.1719    1.2911    2.7249 F   0  0  0  0  0
    3.1945    2.7343    0.4734 C   0  0  0  0  0
    4.4469    2.2781    0.8337 C   0  0  0  0  0
    4.5916    0.9964    0.2463 C   0  0  0  0  0
    3.4191    0.7354   -0.4353 C   0  0  0  0  0
    2.5735    1.8006   -0.3079 O   0  0  0  0  0
    2.9843   -0.4158   -1.1981 C   0  0  0  0  0
    3.6990   -1.3894   -1.4126 O   0  0  0  0  0
    1.6801   -0.3261   -1.6343 N   0  0  0  0  0
    1.0718   -1.3089   -2.5345 C   0  0  0  0  0
   -0.2860   -1.7467   -1.9690 C   0  0  0  0  0
   -1.0120   -2.8765   -2.7195 C   0  0  0  0  0
   -0.2412   -4.1948   -2.8043 C   0  0  0  0  0
    0.8816   -4.0347   -3.7203 N   0  0  0  0  0
    1.8323   -4.8881   -3.6809 C   0  0  0  0  0
    2.9303   -4.7097   -4.4462 N   0  0  0  0  0
    1.9624   -6.0083   -2.9388 N   0  0  0  0  0
    0.9708   -0.6979   -3.9407 C   0  0  0  0  0
   -0.0140   -0.6231   -4.6562 O   0  0  0  0  0
    2.1539   -0.2198   -4.3942 O   0  0  0  0  0
    3.8065    8.1370   -1.0655 H   0  0  0  0  0
    3.5077    6.5584    0.8078 H   0  0  0  0  0
    1.7862    3.6880   -1.9391 H   0  0  0  0  0
    3.1128    7.4876   -3.3697 H   0  0  0  0  0
    2.9067    4.4571    1.6407 H   0  0  0  0  0
    1.2302    1.8080    2.0052 H   0  0  0  0  0
   -2.7682    3.2739    2.2196 H   0  0  0  0  0
   -2.0563    5.4298    1.1894 H   0  0  0  0  0
    0.2788    5.7765    0.5383 H   0  0  0  0  0
    5.1695    2.8059    1.4410 H   0  0  0  0  0
    5.4397    0.3281    0.3102 H   0  0  0  0  0
    1.2156    0.5632   -1.4923 H   0  0  0  0  0
    1.7502   -2.1603   -2.5915 H   0  0  0  0  0
   -0.9582   -0.8789   -1.9291 H   0  0  0  0  0
   -0.1461   -2.0646   -0.9270 H   0  0  0  0  0
   -1.2952   -2.5468   -3.7245 H   0  0  0  0  0
   -1.9521   -3.0702   -2.1872 H   0  0  0  0  0
   -0.9122   -4.9715   -3.1888 H   0  0  0  0  0
    0.0841   -4.4852   -1.7984 H   0  0  0  0  0
    2.9057   -3.7846   -4.8656 H   0  0  0  0  0
    3.7821   -4.8111   -3.9053 H   0  0  0  0  0
    1.0953   -6.3471   -2.5431 H   0  0  0  0  0
    2.4464   -6.7439   -3.4401 H   0  0  0  0  0
    1.9412    0.0836   -5.3012 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  2  0  0  0
  1 35  1  0  0  0
  2  3  1  0  0  0
  2 36  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 37  1  0  0  0
  5  6  2  0  0  0
  5  7  1  0  0  0
  6 38  1  0  0  0
  8 16  1  0  0  0
  8  9  1  0  0  0
  8 39  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 10 40  1  0  0  0
 11 12  2  0  0  0
 11 15  1  0  0  0
 12 13  1  0  0  0
 12 41  1  0  0  0
 13 14  2  0  0  0
 13 42  1  0  0  0
 14 43  1  0  0  0
 16 17  2  0  0  0
 16 20  1  0  0  0
 17 18  1  0  0  0
 17 44  1  0  0  0
 18 19  2  0  0  0
 18 45  1  0  0  0
 19 20  1  0  0  0
 19 21  1  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 23 24  1  0  0  0
 23 46  1  0  0  0
 24 32  1  0  0  0
 24 25  1  0  0  0
 24 47  1  0  0  0
 25 26  1  0  0  0
 25 48  1  0  0  0
 25 49  1  0  0  0
 26 27  1  0  0  0
 26 50  1  0  0  0
 26 51  1  0  0  0
 27 28  1  0  0  0
 27 52  1  0  0  0
 27 53  1  0  0  0
 28 29  2  0  0  0
 29 31  1  0  0  0
 29 30  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
 32 34  1  0  0  0
 32 33  2  0  0  0
 34 58  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL229005

>  <PubChem CID>
44426495

>  <Formula>
C24H24F2N4O4

>  <Molecular Weight>
470.477000

>  <IUPAC Name>
(2R)-2-[[5-[bis(3-fluorophenyl)methyl]furan-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid

>  <XlogP>
3.0

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
C1=CC(=CC(=C1)F)C(C2=CC(=CC=C2)F)C3=CC=C(O3)C(=O)NC(CCCN=C(N)N)C(=O)O

>  <Isomeric SMILES>
C1=CC(=CC(=C1)F)C(C2=CC(=CC=C2)F)C3=CC=C(O3)C(=O)N[C@H](CCCN=C(N)N)C(=O)O

>  <InChI Std. ID>
InChI=1S/C24H24F2N4O4/c25-16-6-1-4-14(12-16)21(15-5-2-7-17(26)13-15)19-9-10-20(34-19)22(31)30-18(23(32)33)8-3-11-29-24(27)28/h1-2,4-7,9-10,12-13,18,21H,3,8,11H2,(H,30,31)(H,32,33)(H4,27,28,29)/t18-/m1/s1

>  <InChI Key>
BJWWLNLMUDKISN-GOSISDBHSA-N

