
 CHEMBL230034

 58 60  0  0  0  0  0  0  0  0999 V2000
    0.5437   -1.3619    3.7157 C   0  0  0  0  0
   -0.3600   -0.9811    2.7269 C   0  0  0  0  0
    0.1056   -0.5059    1.4999 C   0  0  0  0  0
    1.4844   -0.4090    1.2435 C   0  0  0  0  0
    2.3822   -0.7883    2.2553 C   0  0  0  0  0
    1.9135   -1.2638    3.4814 C   0  0  0  0  0
    1.9717    0.0978   -0.1146 C   0  0  0  0  0
    2.5502    1.5141   -0.0175 C   0  0  0  0  0
    3.9008    1.7617    0.2812 C   0  0  0  0  0
    4.3862    3.0693    0.3685 C   0  0  0  0  0
    3.5269    4.1494    0.1814 C   0  0  0  0  0
    2.1801    3.9249   -0.0889 C   0  0  0  0  0
    1.6948    2.6189   -0.1856 C   0  0  0  0  0
    2.8357   -0.8953   -0.8666 C   0  0  0  0  0
    3.7561   -0.7715   -1.8914 C   0  0  0  0  0
    4.1680   -2.0810   -2.2313 C   0  0  0  0  0
    3.4766   -2.9443   -1.4054 C   0  0  0  0  0
    2.6602   -2.2236   -0.5766 O   0  0  0  0  0
    3.4892   -4.3906   -1.3247 C   0  0  0  0  0
    4.0734   -5.1032   -2.1358 O   0  0  0  0  0
    2.7985   -4.9080   -0.2523 N   0  0  0  0  0
    2.5914   -6.3423   -0.0671 C   0  0  0  0  0
    3.3343   -6.8269    1.1836 C   0  0  0  0  0
    3.2414   -8.3429    1.3788 C   0  0  0  0  0
    4.0294   -8.8065    2.6065 C   0  0  0  0  0
    3.8394  -10.2465    2.7434 N   0  0  0  0  0
    4.4159  -10.8537    3.7109 C   0  0  0  0  0
    5.2108  -10.3731    4.6905 N   0  0  0  0  0
    4.2669  -12.1880    3.8487 N   0  0  0  0  0
    1.0849   -6.5495    0.0596 C   0  0  0  0  0
    0.3495   -6.0135    0.8751 O   0  0  0  0  0
    0.5756   -7.3596   -0.8897 O   0  0  0  0  0
    0.1799   -1.7369    4.6684 H   0  0  0  0  0
   -1.4287   -1.0583    2.9088 H   0  0  0  0  0
   -0.6184   -0.2186    0.7407 H   0  0  0  0  0
    3.4549   -0.7273    2.0894 H   0  0  0  0  0
    2.6187   -1.5610    4.2529 H   0  0  0  0  0
    1.0844    0.1815   -0.7623 H   0  0  0  0  0
    4.5920    0.9382    0.4461 H   0  0  0  0  0
    5.4363    3.2445    0.5886 H   0  0  0  0  0
    3.9049    5.1656    0.2553 H   0  0  0  0  0
    1.5044    4.7661   -0.2199 H   0  0  0  0  0
    0.6359    2.4683   -0.3868 H   0  0  0  0  0
    4.0815    0.1547   -2.3462 H   0  0  0  0  0
    4.8781   -2.3780   -2.9912 H   0  0  0  0  0
    2.2911   -4.2551    0.3404 H   0  0  0  0  0
    2.9539   -6.8842   -0.9478 H   0  0  0  0  0
    2.9416   -6.3202    2.0748 H   0  0  0  0  0
    4.3914   -6.5407    1.1043 H   0  0  0  0  0
    3.6210   -8.8568    0.4869 H   0  0  0  0  0
    2.1924   -8.6425    1.4921 H   0  0  0  0  0
    3.6581   -8.2842    3.4962 H   0  0  0  0  0
    5.0914   -8.5680    2.4740 H   0  0  0  0  0
    5.1788   -9.3679    4.7995 H   0  0  0  0  0
    5.0400  -10.8364    5.5758 H   0  0  0  0  0
    3.8020  -12.5651    3.0277 H   0  0  0  0  0
    5.1500  -12.6590    4.0032 H   0  0  0  0  0
   -0.3913   -7.3389   -0.7332 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 33  1  0  0  0
  2  3  1  0  0  0
  2 34  1  0  0  0
  3  4  2  0  0  0
  3 35  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 36  1  0  0  0
  6 37  1  0  0  0
  7 14  1  0  0  0
  7  8  1  0  0  0
  7 38  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 39  1  0  0  0
 10 11  2  0  0  0
 10 40  1  0  0  0
 11 12  1  0  0  0
 11 41  1  0  0  0
 12 13  2  0  0  0
 12 42  1  0  0  0
 13 43  1  0  0  0
 14 15  2  0  0  0
 14 18  1  0  0  0
 15 16  1  0  0  0
 15 44  1  0  0  0
 16 17  2  0  0  0
 16 45  1  0  0  0
 17 18  1  0  0  0
 17 19  1  0  0  0
 19 21  1  0  0  0
 19 20  2  0  0  0
 21 22  1  0  0  0
 21 46  1  0  0  0
 22 30  1  0  0  0
 22 23  1  0  0  0
 22 47  1  0  0  0
 23 24  1  0  0  0
 23 48  1  0  0  0
 23 49  1  0  0  0
 24 25  1  0  0  0
 24 50  1  0  0  0
 24 51  1  0  0  0
 25 26  1  0  0  0
 25 52  1  0  0  0
 25 53  1  0  0  0
 26 27  2  0  0  0
 27 29  1  0  0  0
 27 28  1  0  0  0
 28 54  1  0  0  0
 28 55  1  0  0  0
 29 56  1  0  0  0
 29 57  1  0  0  0
 30 32  1  0  0  0
 30 31  2  0  0  0
 32 58  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL230034

>  <PubChem CID>
17753143

>  <Formula>
C24H26N4O4

>  <Molecular Weight>
434.496000

>  <IUPAC Name>
(2S)-2-[(5-benzhydrylfuran-2-carbonyl)amino]-5-(diaminomethylideneamino)pentanoic acid

>  <XlogP>
2.8

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
5

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

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

>  <InChI Std. ID>
InChI=1S/C24H26N4O4/c25-24(26)27-15-7-12-18(23(30)31)28-22(29)20-14-13-19(32-20)21(16-8-3-1-4-9-16)17-10-5-2-6-11-17/h1-6,8-11,13-14,18,21H,7,12,15H2,(H,28,29)(H,30,31)(H4,25,26,27)/t18-/m0/s1

>  <InChI Key>
KQTJPESSNDKYIC-SFHVURJKSA-N

