
 AC1LDFVB

 28 30  0  0  0  0  0  0  0  0999 V2000
   -3.3354    0.1604    1.4499 C   0  0  0  0  0
   -3.7974    1.1284    0.5547 C   0  0  0  0  0
   -2.9752    1.5682   -0.4809 C   0  0  0  0  0
   -1.6971    1.0295   -0.6042 C   0  0  0  0  0
   -1.2161    0.0734    0.2846 C   0  0  0  0  0
   -2.0460   -0.3651    1.3184 C   0  0  0  0  0
    0.1389   -0.4240    0.1153 C   0  0  0  0  0
    0.8926   -0.0037   -0.9141 C   0  0  0  0  0
    0.3570    0.9499   -1.9080 C   0  0  0  0  0
    1.0059    1.2639   -2.8996 O   0  0  0  0  0
   -0.9060    1.4766   -1.6768 O   0  0  0  0  0
    2.2866   -0.5394   -1.0028 C   0  0  0  0  0
    2.5619   -1.6196   -0.4738 O   0  0  0  0  0
    3.3259    0.2669   -1.7503 C   0  0  0  0  0
    4.6450    0.0648   -1.1887 N   0  0  0  0  0
    5.5834   -0.8746   -1.4782 C   0  0  0  0  0
    6.6712   -0.6714   -0.7830 N   0  0  0  0  0
    6.3460    0.4350   -0.0474 C   0  0  0  0  0
    5.1219    0.9340   -0.2682 N   0  0  0  0  0
    7.3936    1.1741    1.0610 Cl  0  0  0  0  0
    5.3250   -2.0996   -2.6219 Cl  0  0  0  0  0
   -3.9817   -0.1848    2.2539 H   0  0  0  0  0
   -4.7998    1.5358    0.6642 H   0  0  0  0  0
   -3.3291    2.3169   -1.1833 H   0  0  0  0  0
   -1.7048   -1.1152    2.0281 H   0  0  0  0  0
    0.5161   -1.1301    0.8511 H   0  0  0  0  0
    3.1212    1.3395   -1.6725 H   0  0  0  0  0
    3.3414   -0.0260   -2.8032 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 22  1  0  0  0
  2  3  1  0  0  0
  2 23  1  0  0  0
  3  4  2  0  0  0
  3 24  1  0  0  0
  4 11  1  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5  7  1  0  0  0
  6 25  1  0  0  0
  7  8  2  0  0  0
  7 26  1  0  0  0
  8  9  1  0  0  0
  8 12  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 14 15  1  0  0  0
 14 27  1  0  0  0
 14 28  1  0  0  0
 15 19  1  0  0  0
 15 16  1  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 18 19  2  0  0  0
 18 20  1  0  0  0
M  END

>  <Chemical Name>
AC1LDFVB

>  <PubChem CID>
666386

>  <Formula>
C13H7Cl2N3O3

>  <Molecular Weight>
324.117000

>  <IUPAC Name>
3-[2-(3,5-dichloro-1,2,4-triazol-1-yl)acetyl]chromen-2-one

>  <XlogP>
3.6

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1=CC=C2C(=C1)C=C(C(=O)O2)C(=O)CN3C(=NC(=N3)Cl)Cl

>  <Isomeric SMILES>
C1=CC=C2C(=C1)C=C(C(=O)O2)C(=O)CN3C(=NC(=N3)Cl)Cl

>  <InChI Std. ID>
InChI=1S/C13H7Cl2N3O3/c14-12-16-13(15)18(17-12)6-9(19)8-5-7-3-1-2-4-10(7)21-11(8)20/h1-5H,6H2

>  <InChI Key>
ACIJLVMBHSTHLJ-UHFFFAOYSA-N

