
 CHEMBL3895461

 36 36  0  0  0  0  0  0  0  0999 V2000
    1.7363    0.3922    2.2594 C   0  0  0  0  0
    3.0907    0.4896    1.6003 C   0  0  0  0  0
    3.8680    1.6616    1.7281 C   0  0  0  0  0
    5.1205    1.7722    1.1218 C   0  0  0  0  0
    5.5996    0.7153    0.3560 C   0  0  0  0  0
    4.8572   -0.4568    0.2128 C   0  0  0  0  0
    3.6051   -0.5792    0.8315 C   0  0  0  0  0
    2.8140   -1.7314    0.6148 N   0  0  0  0  0
    3.2027   -3.0030    0.2791 C   0  0  0  0  0
    2.1080   -3.9906   -0.5008 S   0  0  0  0  0
    4.4562   -3.3627    0.6914 N   0  0  0  0  0
    5.0845   -4.6759    0.5169 C   0  0  0  0  0
    6.4928   -4.7489    1.1313 C   0  0  0  0  0
    7.4151   -3.8003    0.3627 C   0  0  0  0  0
    7.8832   -3.9933   -0.7472 O   0  0  0  0  0
    7.6035   -2.6253    1.0126 O   0  0  0  0  0
    6.4744   -4.4107    2.5858 N   0  0  0  0  0
    7.1709    0.8497   -0.4410 S   0  0  0  0  0
    7.8110   -0.4510   -0.4032 O   0  0  0  0  0
    6.9849    1.5720   -1.6763 O   0  0  0  0  0
    8.0519    1.7977    0.5219 O   0  0  0  0  0
    3.3191    3.0315    2.6320 Cl  0  0  0  0  0
    1.4764   -0.6426    2.5045 H   0  0  0  0  0
    0.9689    0.8029    1.5964 H   0  0  0  0  0
    1.7082    0.9244    3.2149 H   0  0  0  0  0
    5.7036    2.6837    1.2325 H   0  0  0  0  0
    5.2334   -1.2449   -0.4370 H   0  0  0  0  0
    1.8081   -1.5982    0.5937 H   0  0  0  0  0
    4.7636   -2.8640    1.5182 H   0  0  0  0  0
    5.1193   -4.8895   -0.5576 H   0  0  0  0  0
    4.4357   -5.4218    0.9905 H   0  0  0  0  0
    6.8928   -5.7635    1.0276 H   0  0  0  0  0
    8.0103   -2.0160    0.3422 H   0  0  0  0  0
    6.5846   -3.3926    2.6490 H   0  0  0  0  0
    7.3406   -4.7636    2.9969 H   0  0  0  0  0
    8.8922    2.0060    0.0612 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  7  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 22  1  0  0  0
  4  5  2  0  0  0
  4 26  1  0  0  0
  5  6  1  0  0  0
  5 18  1  0  0  0
  6  7  2  0  0  0
  6 27  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  8 28  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 12  1  0  0  0
 11 29  1  0  0  0
 12 13  1  0  0  0
 12 30  1  0  0  0
 12 31  1  0  0  0
 13 17  1  0  0  0
 13 14  1  0  0  0
 13 32  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 16 33  1  0  0  0
 17 34  1  0  0  0
 17 35  1  0  0  0
 18 21  1  0  0  0
 18 20  2  0  0  0
 18 19  2  0  0  0
 21 36  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3895461

>  <PubChem CID>
89346558

>  <Formula>
C11H14ClN3O5S2

>  <Molecular Weight>
367.819000

>  <IUPAC Name>
(2S)-2-amino-3-[(3-chloro-2-methyl-5-sulfophenyl)carbamothioylamino]propanoic acid

>  <XlogP>
-2.3

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC1=C(C=C(C=C1NC(=S)NCC(C(=O)O)N)S(=O)(=O)O)Cl

>  <Isomeric SMILES>
CC1=C(C=C(C=C1NC(=S)NC[C@@H](C(=O)O)N)S(=O)(=O)O)Cl

>  <InChI Std. ID>
InChI=1S/C11H14ClN3O5S2/c1-5-7(12)2-6(22(18,19)20)3-9(5)15-11(21)14-4-8(13)10(16)17/h2-3,8H,4,13H2,1H3,(H,16,17)(H2,14,15,21)(H,18,19,20)/t8-/m0/s1

>  <InChI Key>
BMDDBSBTYSNYKK-QMMMGPOBSA-N

