
 CHEMBL228635

 54 57  0  0  0  0  0  0  0  0999 V2000
   -6.2004    2.7049    2.9011 C   0  0  0  0  0
   -7.1131    1.6827    2.6282 C   0  0  0  0  0
   -6.7388    0.5586    1.8847 C   0  0  0  0  0
   -5.4199    0.5195    1.4376 C   0  0  0  0  0
   -4.4810    1.5097    1.6912 C   0  0  0  0  0
   -4.8777    2.6338    2.4408 C   0  0  0  0  0
   -3.2756    1.0743    1.0656 C   0  0  0  0  0
   -3.5649   -0.1532    0.4656 C   0  0  0  0  0
   -4.8729   -0.4792    0.6969 O   0  0  0  0  0
   -2.6286   -0.8997   -0.2650 C   0  0  0  0  0
   -1.3391   -0.3430   -0.3655 C   0  0  0  0  0
   -1.0159    0.8790    0.2288 C   0  0  0  0  0
   -1.9750    1.6001    0.9459 C   0  0  0  0  0
   -2.9725   -2.1638   -0.8959 C   0  0  0  0  0
   -2.3756   -2.9209   -1.8864 C   0  0  0  0  0
   -3.1635   -4.0845   -2.0438 C   0  0  0  0  0
   -4.2084   -3.9791   -1.1483 C   0  0  0  0  0
   -4.0931   -2.8068   -0.4501 O   0  0  0  0  0
   -5.3066   -4.8799   -0.8724 C   0  0  0  0  0
   -5.4024   -5.9957   -1.3776 O   0  0  0  0  0
   -6.2475   -4.3868    0.0003 N   0  0  0  0  0
   -7.4471   -5.1299    0.3708 C   0  0  0  0  0
   -7.3682   -5.6232    1.8183 C   0  0  0  0  0
   -6.1752   -6.5482    2.0909 C   0  0  0  0  0
   -6.1608   -7.0274    3.5443 C   0  0  0  0  0
   -5.9885   -5.8647    4.4063 N   0  0  0  0  0
   -6.3646   -5.9074    5.6243 C   0  0  0  0  0
   -6.9200   -6.9087    6.3386 N   0  0  0  0  0
   -6.2140   -4.8147    6.4028 N   0  0  0  0  0
   -8.7010   -4.2606    0.2328 C   0  0  0  0  0
   -9.8571   -4.6449    0.3349 O   0  0  0  0  0
   -8.4482   -2.9418    0.0761 O   0  0  0  0  0
   -6.5191    3.5697    3.4797 H   0  0  0  0  0
   -8.1329    1.7610    2.9992 H   0  0  0  0  0
   -7.4308   -0.2443    1.6629 H   0  0  0  0  0
   -4.1765    3.4334    2.6589 H   0  0  0  0  0
   -0.5602   -0.8724   -0.9110 H   0  0  0  0  0
   -0.0070    1.2751    0.1329 H   0  0  0  0  0
   -1.7175    2.5514    1.4025 H   0  0  0  0  0
   -1.4777   -2.6667   -2.4315 H   0  0  0  0  0
   -3.0040   -4.9094   -2.7248 H   0  0  0  0  0
   -6.1471   -3.4259    0.3172 H   0  0  0  0  0
   -7.5719   -5.9753   -0.3151 H   0  0  0  0  0
   -8.2948   -6.1563    2.0696 H   0  0  0  0  0
   -7.3241   -4.7543    2.4876 H   0  0  0  0  0
   -5.2351   -6.0261    1.8782 H   0  0  0  0  0
   -6.2243   -7.4182    1.4255 H   0  0  0  0  0
   -5.3220   -7.7178    3.6877 H   0  0  0  0  0
   -7.0915   -7.5687    3.7453 H   0  0  0  0  0
   -7.2601   -7.6854    5.7880 H   0  0  0  0  0
   -7.6341   -6.5725    6.9743 H   0  0  0  0  0
   -5.6562   -4.1234    5.9090 H   0  0  0  0  0
   -5.7940   -5.0369    7.2965 H   0  0  0  0  0
   -9.3409   -2.5383    0.0473 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  9  1  0  0  0
  5  6  2  0  0  0
  5  7  1  0  0  0
  6 36  1  0  0  0
  7  8  2  0  0  0
  7 13  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
 10 11  2  0  0  0
 10 14  1  0  0  0
 11 12  1  0  0  0
 11 37  1  0  0  0
 12 13  2  0  0  0
 12 38  1  0  0  0
 13 39  1  0  0  0
 14 15  2  0  0  0
 14 18  1  0  0  0
 15 16  1  0  0  0
 15 40  1  0  0  0
 16 17  2  0  0  0
 16 41  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 42  1  0  0  0
 22 30  1  0  0  0
 22 23  1  0  0  0
 22 43  1  0  0  0
 23 24  1  0  0  0
 23 44  1  0  0  0
 23 45  1  0  0  0
 24 25  1  0  0  0
 24 46  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  2  0  0  0
 27 29  1  0  0  0
 27 28  1  0  0  0
 28 50  1  0  0  0
 28 51  1  0  0  0
 29 52  1  0  0  0
 29 53  1  0  0  0
 30 32  1  0  0  0
 30 31  2  0  0  0
 32 54  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL228635

>  <PubChem CID>
44426470

>  <Formula>
C23H22N4O5

>  <Molecular Weight>
434.452000

>  <IUPAC Name>
(2R)-5-(diaminomethylideneamino)-2-[(5-dibenzofuran-4-ylfuran-2-carbonyl)amino]pentanoic acid

>  <XlogP>
2.8

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1=CC=C2C(=C1)C3=C(O2)C(=CC=C3)C4=CC=C(O4)C(=O)NC(CCCN=C(N)N)C(=O)O

>  <Isomeric SMILES>
C1=CC=C2C(=C1)C3=C(O2)C(=CC=C3)C4=CC=C(O4)C(=O)N[C@H](CCCN=C(N)N)C(=O)O

>  <InChI Std. ID>
InChI=1S/C23H22N4O5/c24-23(25)26-12-4-8-16(22(29)30)27-21(28)19-11-10-18(31-19)15-7-3-6-14-13-5-1-2-9-17(13)32-20(14)15/h1-3,5-7,9-11,16H,4,8,12H2,(H,27,28)(H,29,30)(H4,24,25,26)/t16-/m1/s1

>  <InChI Key>
BBXRNOGBZXRXGU-MRXNPFEDSA-N

