
 37539-03-0

 31 33  0  0  0  0  0  0  0  0999 V2000
   -1.4382   -0.7406   -0.7642 C   0  0  0  0  0
   -0.7898   -1.6797    0.2174 C   0  0  0  0  0
    0.3201   -1.2917    0.8862 C   0  0  0  0  0
    0.8309   -0.0202    0.7511 N   0  0  0  0  0
   -0.0512    1.1525    0.6760 C   0  0  0  0  0
   -1.7070    0.8848   -0.0324 S   0  0  0  0  0
    0.9634    1.7839   -0.3263 C   0  0  0  0  0
    1.5867    0.3538   -0.3352 C   0  0  0  0  0
    2.3400   -0.2772   -1.0401 O   0  0  0  0  0
    1.7907    2.8191    0.3414 N   0  0  0  0  0
    1.1004   -2.2112    1.7750 C   0  0  0  0  0
    1.0294   -3.4240    1.8395 O   0  0  0  0  0
    1.9371   -1.5325    2.5870 O   0  0  0  0  0
   -1.4668   -3.0258    0.3443 C   0  0  0  0  0
   -0.9936   -4.0910   -1.0461 S   0  0  0  0  0
   -1.8612   -5.5470   -0.6613 C   0  0  0  0  0
   -2.8087   -5.6292    0.2773 N   0  0  0  0  0
   -3.1590   -6.9247    0.1821 N   0  0  0  0  0
   -2.5459   -7.6814   -0.7449 N   0  0  0  0  0
   -1.7049   -6.7933   -1.2883 C   0  0  0  0  0
   -2.4191   -1.1093   -1.0815 H   0  0  0  0  0
   -0.8284   -0.6531   -1.6706 H   0  0  0  0  0
   -0.1064    1.6603    1.6470 H   0  0  0  0  0
    0.5686    2.0991   -1.2964 H   0  0  0  0  0
    2.2902    2.4886    1.1687 H   0  0  0  0  0
    1.2764    3.6527    0.6217 H   0  0  0  0  0
    2.3960   -2.2422    3.0835 H   0  0  0  0  0
   -2.5538   -2.8814    0.3411 H   0  0  0  0  0
   -1.2398   -3.5154    1.2946 H   0  0  0  0  0
   -3.8711   -7.3209    0.7914 H   0  0  0  0  0
   -1.0422   -7.0888   -2.0892 H   0  0  0  0  0
  1  2  1  0  0  0
  1  6  1  0  0  0
  1 21  1  0  0  0
  1 22  1  0  0  0
  2  3  2  0  0  0
  2 14  1  0  0  0
  3  4  1  0  0  0
  3 11  1  0  0  0
  4  5  1  0  0  0
  4  8  1  0  0  0
  5  7  1  0  0  0
  5  6  1  0  0  0
  5 23  1  0  0  0
  7  8  1  0  0  0
  7 10  1  0  0  0
  7 24  1  0  0  0
  8  9  2  0  0  0
 10 25  1  0  0  0
 10 26  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 27  1  0  0  0
 14 15  1  0  0  0
 14 28  1  0  0  0
 14 29  1  0  0  0
 15 16  1  0  0  0
 16 17  2  0  0  0
 16 20  1  0  0  0
 17 18  1  0  0  0
 18 19  1  0  0  0
 18 30  1  0  0  0
 19 20  2  0  0  0
 20 31  1  0  0  0
M  END

>  <Chemical Name>
37539-03-0

>  <PubChem CID>
6400459

>  <Formula>
C10H11N5O3S2

>  <Molecular Weight>
313.350000

>  <IUPAC Name>
(6R,7R)-7-amino-8-oxo-3-(2H-triazol-4-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

>  <XlogP>
-3.5

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
C1C(=C(N2C(S1)C(C2=O)N)C(=O)O)CSC3=NNN=C3

>  <Isomeric SMILES>
C1C(=C(N2[C@H](S1)[C@@H](C2=O)N)C(=O)O)CSC3=NNN=C3

>  <InChI Std. ID>
InChI=1S/C10H11N5O3S2/c11-6-8(16)15-7(10(17)18)4(3-20-9(6)15)2-19-5-1-12-14-13-5/h1,6,9H,2-3,11H2,(H,17,18)(H,12,13,14)/t6-,9-/m1/s1

>  <InChI Key>
MLOZJRLUNNFSGD-HZGVNTEJSA-N

