
 D-Luciferin

 26 28  0  0  0  0  0  0  0  0999 V2000
   -0.8755   -0.8501    0.6671 C   0  0  0  0  0
   -1.5657    0.4427    0.2611 C   0  0  0  0  0
   -0.5661    1.5468    0.2286 N   0  0  0  0  0
    0.6094    1.0554   -0.0130 C   0  0  0  0  0
    0.7348   -0.6898   -0.1228 S   0  0  0  0  0
    1.8205    1.8333   -0.1686 C   0  0  0  0  0
    3.0178    1.3096   -0.3461 N   0  0  0  0  0
    3.9637    2.3124   -0.4602 C   0  0  0  0  0
    3.4690    3.6145   -0.3697 C   0  0  0  0  0
    1.7665    3.5492   -0.1284 S   0  0  0  0  0
    4.3089    4.7348   -0.4714 C   0  0  0  0  0
    5.6711    4.5114   -0.6669 C   0  0  0  0  0
    6.1968    3.2295   -0.7585 C   0  0  0  0  0
    5.3475    2.1223   -0.6560 C   0  0  0  0  0
    6.4748    5.6105   -0.7656 O   0  0  0  0  0
   -2.6781    0.7821    1.2395 C   0  0  0  0  0
   -3.1065    0.0653    2.1309 O   0  0  0  0  0
   -3.2477    1.9830    1.0071 O   0  0  0  0  0
   -0.7313   -0.9294    1.7496 H   0  0  0  0  0
   -1.4133   -1.7352    0.3158 H   0  0  0  0  0
   -2.0245    0.3424   -0.7315 H   0  0  0  0  0
    3.9147    5.7434   -0.4013 H   0  0  0  0  0
    7.2593    3.0644   -0.9092 H   0  0  0  0  0
    5.7416    1.1131   -0.7257 H   0  0  0  0  0
    7.3915    5.3200   -0.9042 H   0  0  0  0  0
   -3.9280    2.0748    1.7049 H   0  0  0  0  0
  1  5  1  0  0  0
  1  2  1  0  0  0
  1 19  1  0  0  0
  1 20  1  0  0  0
  2  3  1  0  0  0
  2 16  1  0  0  0
  2 21  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  4  6  1  0  0  0
  6  7  2  0  0  0
  6 10  1  0  0  0
  7  8  1  0  0  0
  8 14  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
  9 11  1  0  0  0
 11 12  2  0  0  0
 11 22  1  0  0  0
 12 13  1  0  0  0
 12 15  1  0  0  0
 13 14  2  0  0  0
 13 23  1  0  0  0
 14 24  1  0  0  0
 15 25  1  0  0  0
 16 18  1  0  0  0
 16 17  2  0  0  0
 18 26  1  0  0  0
M  END

>  <Chemical Name>
D-Luciferin

>  <PubChem CID>
92934

>  <Formula>
C11H8N2O3S2

>  <Molecular Weight>
280.316000

>  <IUPAC Name>
(4S)-2-(6-hydroxy-1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid

>  <XlogP>
2.2

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
C1C(N=C(S1)C2=NC3=C(S2)C=C(C=C3)O)C(=O)O

>  <Isomeric SMILES>
C1[C@@H](N=C(S1)C2=NC3=C(S2)C=C(C=C3)O)C(=O)O

>  <InChI Std. ID>
InChI=1S/C11H8N2O3S2/c14-5-1-2-6-8(3-5)18-10(12-6)9-13-7(4-17-9)11(15)16/h1-3,7,14H,4H2,(H,15,16)/t7-/m1/s1

>  <InChI Key>
BJGNCJDXODQBOB-SSDOTTSWSA-N

