
 CHEMBL390834

 45 46  0  0  0  0  0  0  0  0999 V2000
    4.9109    4.5486    2.3444 C   0  0  0  0  0
    5.1042    3.4412    1.5136 C   0  0  0  0  0
    4.0186    2.8062    0.8844 C   0  0  0  0  0
    2.7323    3.3226    1.0984 C   0  0  0  0  0
    2.5443    4.4312    1.9269 C   0  0  0  0  0
    3.6269    5.0443    2.5526 C   0  0  0  0  0
    0.9569    5.0476    2.1787 Cl  0  0  0  0  0
    4.2129    1.6412    0.0044 C   0  0  0  0  0
    3.5602    1.3148   -1.1711 C   0  0  0  0  0
    4.0590    0.1162   -1.7660 C   0  0  0  0  0
    5.0574   -0.4705   -1.0149 C   0  0  0  0  0
    5.3611    0.4321    0.4091 S   0  0  0  0  0
    5.8163   -1.6747   -1.3280 C   0  0  0  0  0
    5.8597   -2.1767   -2.4490 O   0  0  0  0  0
    6.4666   -2.2420   -0.2539 N   0  0  0  0  0
    7.1555   -3.5329   -0.3403 C   0  0  0  0  0
    8.1202   -3.6106    0.8506 C   0  0  0  0  0
    9.1143   -4.7715    0.8098 C   0  0  0  0  0
   10.0701   -4.6884    2.0023 C   0  0  0  0  0
   10.9622   -5.8381    1.9869 N   0  0  0  0  0
   12.2192   -5.6975    1.8252 C   0  0  0  0  0
   12.9668   -4.5938    1.6061 N   0  0  0  0  0
   13.0202   -6.7840    1.8758 N   0  0  0  0  0
    6.1519   -4.6966   -0.3217 C   0  0  0  0  0
    6.4095   -5.8747   -0.5151 O   0  0  0  0  0
    4.8887   -4.3384    0.0009 O   0  0  0  0  0
    5.7637    5.0231    2.8238 H   0  0  0  0  0
    6.1214    3.0875    1.3564 H   0  0  0  0  0
    1.8685    2.8573    0.6305 H   0  0  0  0  0
    3.4779    5.9059    3.1981 H   0  0  0  0  0
    2.7786    1.9232   -1.6109 H   0  0  0  0  0
    3.7052   -0.2996   -2.7031 H   0  0  0  0  0
    6.1401   -1.9442    0.6567 H   0  0  0  0  0
    7.6901   -3.5658   -1.2962 H   0  0  0  0  0
    7.5441   -3.6655    1.7844 H   0  0  0  0  0
    8.6909   -2.6726    0.8987 H   0  0  0  0  0
    9.6841   -4.7479   -0.1265 H   0  0  0  0  0
    8.5853   -5.7303    0.8411 H   0  0  0  0  0
    9.4933   -4.7220    2.9344 H   0  0  0  0  0
   10.5893   -3.7249    2.0053 H   0  0  0  0  0
   12.4471   -3.7966    1.2652 H   0  0  0  0  0
   13.7576   -4.7874    1.0023 H   0  0  0  0  0
   12.4781   -7.5863    2.1843 H   0  0  0  0  0
   13.8162   -6.6434    2.4859 H   0  0  0  0  0
    4.3871   -5.1772   -0.0773 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  2  0  0  0
  1 27  1  0  0  0
  2  3  1  0  0  0
  2 28  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 29  1  0  0  0
  5  6  2  0  0  0
  5  7  1  0  0  0
  6 30  1  0  0  0
  8  9  2  0  0  0
  8 12  1  0  0  0
  9 10  1  0  0  0
  9 31  1  0  0  0
 10 11  2  0  0  0
 10 32  1  0  0  0
 11 12  1  0  0  0
 11 13  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 16  1  0  0  0
 15 33  1  0  0  0
 16 24  1  0  0  0
 16 17  1  0  0  0
 16 34  1  0  0  0
 17 18  1  0  0  0
 17 35  1  0  0  0
 17 36  1  0  0  0
 18 19  1  0  0  0
 18 37  1  0  0  0
 18 38  1  0  0  0
 19 20  1  0  0  0
 19 39  1  0  0  0
 19 40  1  0  0  0
 20 21  2  0  0  0
 21 23  1  0  0  0
 21 22  1  0  0  0
 22 41  1  0  0  0
 22 42  1  0  0  0
 23 43  1  0  0  0
 23 44  1  0  0  0
 24 26  1  0  0  0
 24 25  2  0  0  0
 26 45  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL390834

>  <PubChem CID>
44426475

>  <Formula>
C17H19ClN4O3S

>  <Molecular Weight>
394.874000

>  <IUPAC Name>
(2R)-2-[[5-(3-chlorophenyl)thiophene-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid

>  <XlogP>
2.3

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1=CC(=CC(=C1)Cl)C2=CC=C(S2)C(=O)NC(CCCN=C(N)N)C(=O)O

>  <Isomeric SMILES>
C1=CC(=CC(=C1)Cl)C2=CC=C(S2)C(=O)N[C@H](CCCN=C(N)N)C(=O)O

>  <InChI Std. ID>
InChI=1S/C17H19ClN4O3S/c18-11-4-1-3-10(9-11)13-6-7-14(26-13)15(23)22-12(16(24)25)5-2-8-21-17(19)20/h1,3-4,6-7,9,12H,2,5,8H2,(H,22,23)(H,24,25)(H4,19,20,21)/t12-/m1/s1

>  <InChI Key>
INPIVQNIIMYXCG-GFCCVEGCSA-N

