
 CHEMBL3964061

 37 37  0  0  0  0  0  0  0  0999 V2000
    2.3328   -0.9210    2.0029 C   0  0  0  0  0
    2.1417    0.0625    0.9895 O   0  0  0  0  0
    3.2813    0.6742    0.5174 C   0  0  0  0  0
    3.0911    1.9168   -0.1281 C   0  0  0  0  0
    4.1958    2.6185   -0.6160 C   0  0  0  0  0
    5.4710    2.0650   -0.4987 C   0  0  0  0  0
    5.6640    0.8226    0.1077 C   0  0  0  0  0
    4.5653    0.1266    0.6167 C   0  0  0  0  0
    6.8856    2.9395   -1.1040 S   0  0  0  0  0
    7.8114    3.0885   -0.0033 O   0  0  0  0  0
    7.2755    2.3219   -2.3526 O   0  0  0  0  0
    6.3642    4.4138   -1.4979 O   0  0  0  0  0
    1.7681    2.3961   -0.2399 N   0  0  0  0  0
    1.3237    3.4816   -0.9523 C   0  0  0  0  0
    1.9958    4.2440   -1.6341 O   0  0  0  0  0
   -0.0348    3.6388   -0.8341 N   0  0  0  0  0
   -0.7523    4.6776   -1.5534 C   0  0  0  0  0
   -0.7278    6.0701   -0.8934 C   0  0  0  0  0
   -1.4198    6.0530    0.4728 C   0  0  0  0  0
   -1.9407    5.0822    1.0002 O   0  0  0  0  0
   -1.3616    7.2743    1.0670 O   0  0  0  0  0
    0.6070    6.7076   -0.7522 N   0  0  0  0  0
    1.3495   -1.1795    2.4071 H   0  0  0  0  0
    2.9399   -0.5316    2.8276 H   0  0  0  0  0
    2.7704   -1.8337    1.5868 H   0  0  0  0  0
    4.0804    3.5899   -1.0818 H   0  0  0  0  0
    6.6622    0.3957    0.1881 H   0  0  0  0  0
    4.7414   -0.8432    1.0712 H   0  0  0  0  0
    6.6283    4.5850   -2.4270 H   0  0  0  0  0
    1.0654    1.7685    0.1330 H   0  0  0  0  0
   -0.4829    3.2688   -0.0043 H   0  0  0  0  0
   -1.7864    4.3276   -1.6493 H   0  0  0  0  0
   -0.3359    4.7460   -2.5666 H   0  0  0  0  0
   -1.3305    6.7283   -1.5317 H   0  0  0  0  0
   -0.8517    7.8923    0.4953 H   0  0  0  0  0
    1.2790    6.1277   -1.2847 H   0  0  0  0  0
    0.9479    6.5863    0.2055 H   0  0  0  0  0
  1  2  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 13  1  0  0  0
  5  6  2  0  0  0
  5 26  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 27  1  0  0  0
  8 28  1  0  0  0
  9 12  1  0  0  0
  9 11  2  0  0  0
  9 10  2  0  0  0
 12 29  1  0  0  0
 13 14  1  0  0  0
 13 30  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 16 17  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 22  1  0  0  0
 18 19  1  0  0  0
 18 34  1  0  0  0
 19 21  1  0  0  0
 19 20  2  0  0  0
 21 35  1  0  0  0
 22 36  1  0  0  0
 22 37  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3964061

>  <PubChem CID>
71542724

>  <Formula>
C11H15N3O7S

>  <Molecular Weight>
333.315000

>  <IUPAC Name>
(2S)-2-amino-3-[(2-methoxy-5-sulfophenyl)carbamoylamino]propanoic acid

>  <XlogP>
-3.9

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
COC1=C(C=C(C=C1)S(=O)(=O)O)NC(=O)NCC(C(=O)O)N

>  <Isomeric SMILES>
COC1=C(C=C(C=C1)S(=O)(=O)O)NC(=O)NC[C@@H](C(=O)O)N

>  <InChI Std. ID>
InChI=1S/C11H15N3O7S/c1-21-9-3-2-6(22(18,19)20)4-8(9)14-11(17)13-5-7(12)10(15)16/h2-4,7H,5,12H2,1H3,(H,15,16)(H2,13,14,17)(H,18,19,20)/t7-/m0/s1

>  <InChI Key>
CCUXLNHYXXNUFQ-ZETCQYMHSA-N

