
 CHEMBL3946636

 34 34  0  0  0  0  0  0  0  0999 V2000
   -0.0712    0.8103    3.0668 C   0  0  0  0  0
    1.0626    0.7030    3.8885 C   0  0  0  0  0
    2.3231    0.4935    3.3206 C   0  0  0  0  0
    2.4300    0.3750    1.9318 C   0  0  0  0  0
    1.2945    0.4558    1.1112 C   0  0  0  0  0
    0.0363    0.6890    1.6771 C   0  0  0  0  0
   -1.0581    0.7843    0.7915 N   0  0  0  0  0
   -2.3323    1.2088    1.0912 C   0  0  0  0  0
   -2.7306    1.5921    2.1828 O   0  0  0  0  0
   -3.1529    1.1832   -0.0144 N   0  0  0  0  0
   -4.4956    1.7544    0.0327 C   0  0  0  0  0
   -4.5289    3.2602   -0.2878 C   0  0  0  0  0
   -3.9390    4.0802    0.8614 C   0  0  0  0  0
   -2.9218    4.7578    0.8046 O   0  0  0  0  0
   -4.6705    4.0175    1.9893 O   0  0  0  0  0
   -3.7875    3.5511   -1.5520 N   0  0  0  0  0
    3.7492    0.1769    1.3189 N   0  0  0  0  0
    3.7953    0.0392    0.0882 O   0  0  0  0  0
    4.7366    0.1637    2.0659 O   0  0  0  0  0
    0.8812    0.8174    5.3560 C   0  0  0  0  0
   -0.1219    1.1942    5.9316 O   0  0  0  0  0
    1.9666    0.4096    6.0354 O   0  0  0  0  0
   -1.0355    0.9696    3.5448 H   0  0  0  0  0
    3.2038    0.4283    3.9565 H   0  0  0  0  0
    1.3939    0.3601    0.0318 H   0  0  0  0  0
   -0.8739    0.6088   -0.1845 H   0  0  0  0  0
   -2.7604    1.0484   -0.9332 H   0  0  0  0  0
   -4.9389    1.5516    1.0139 H   0  0  0  0  0
   -5.0820    1.2096   -0.7161 H   0  0  0  0  0
   -5.5660    3.5872   -0.4257 H   0  0  0  0  0
   -4.0981    4.4319    2.6700 H   0  0  0  0  0
   -2.7913    3.4710   -1.3287 H   0  0  0  0  0
   -3.9005    4.5499   -1.7451 H   0  0  0  0  0
    1.7046    0.4996    6.9765 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  2  0  0  0
  1 23  1  0  0  0
  2  3  1  0  0  0
  2 20  1  0  0  0
  3  4  2  0  0  0
  3 24  1  0  0  0
  4  5  1  0  0  0
  4 17  1  0  0  0
  5  6  2  0  0  0
  5 25  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 26  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 11  1  0  0  0
 10 27  1  0  0  0
 11 12  1  0  0  0
 11 28  1  0  0  0
 11 29  1  0  0  0
 12 16  1  0  0  0
 12 13  1  0  0  0
 12 30  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 31  1  0  0  0
 16 32  1  0  0  0
 16 33  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 22 34  1  0  0  0
M  CHG  2  17   1  19  -1
M  END

>  <Chemical Name>
CHEMBL3946636

>  <PubChem CID>
68245626

>  <Formula>
C11H12N4O7

>  <Molecular Weight>
312.238000

>  <IUPAC Name>
3-[[(2S)-2-amino-2-carboxyethyl]carbamoylamino]-5-nitrobenzoic acid

>  <XlogP>
-3.3

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
C1=C(C=C(C=C1NC(=O)NCC(C(=O)O)N)[N+](=O)[O-])C(=O)O

>  <Isomeric SMILES>
C1=C(C=C(C=C1NC(=O)NC[C@@H](C(=O)O)N)[N+](=O)[O-])C(=O)O

>  <InChI Std. ID>
InChI=1S/C11H12N4O7/c12-8(10(18)19)4-13-11(20)14-6-1-5(9(16)17)2-7(3-6)15(21)22/h1-3,8H,4,12H2,(H,16,17)(H,18,19)(H2,13,14,20)/t8-/m0/s1

>  <InChI Key>
DUCVPFDLGOPFHO-QMMMGPOBSA-N

