
 CHEMBL556590

 43 45  0  0  0  0  0  0  0  0999 V2000
   -0.5931   -1.2980    0.0592 C   0  0  0  0  0
   -0.5141    0.1852    0.4664 C   0  0  0  0  0
    0.7854    0.5322    0.1833 O   0  0  0  0  0
    1.5783   -0.5382    0.0198 C   0  0  0  0  0
    2.7919   -0.4257   -0.0597 O   0  0  0  0  0
    0.8574   -1.8564    0.1182 C   0  0  0  0  0
    1.2810   -2.5525    1.4207 C   0  0  0  0  0
    0.3962   -2.7528    2.5028 C   0  0  0  0  0
    0.8326   -3.3967    3.6670 C   0  0  0  0  0
    2.1472   -3.8550    3.7668 C   0  0  0  0  0
    3.0309   -3.6738    2.7045 C   0  0  0  0  0
    2.6059   -3.0278    1.5414 C   0  0  0  0  0
    1.0565   -2.8233   -1.0601 C   0  0  0  0  0
    1.9567   -2.5519   -2.1160 C   0  0  0  0  0
    2.0939   -3.4486   -3.1785 C   0  0  0  0  0
    1.3376   -4.6198   -3.2117 C   0  0  0  0  0
    0.4436   -4.9021   -2.1788 C   0  0  0  0  0
    0.3024   -4.0139   -1.1078 C   0  0  0  0  0
   -0.8194    0.4701    1.9417 C   0  0  0  0  0
   -0.7733    1.9121    2.1841 N   0  0  0  0  0
   -1.7862    2.7000    2.5789 C   0  0  0  0  0
   -1.3771    3.9801    2.6795 N   0  0  0  0  0
   -0.0735    3.9249    2.3295 C   0  0  0  0  0
    0.3001    2.6670    2.0272 N   0  0  0  0  0
   -0.8079    1.5890   -3.0865 Cl  0  0  0  0  0
   -1.4341   -1.9141    0.4406 H   0  0  0  0  0
   -0.8154   -1.2116   -1.0321 H   0  0  0  0  0
   -1.2415    0.7663   -0.1465 H   0  0  0  0  0
   -0.6281   -2.4159    2.4626 H   0  0  0  0  0
    0.1491   -3.5408    4.4932 H   0  0  0  0  0
    2.4799   -4.3545    4.6682 H   0  0  0  0  0
    4.0491   -4.0343    2.7809 H   0  0  0  0  0
    3.3081   -2.9015    0.7269 H   0  0  0  0  0
    2.5525   -1.6534   -2.1327 H   0  0  0  0  0
    2.7867   -3.2299   -3.9815 H   0  0  0  0  0
    1.4444   -5.3081   -4.0403 H   0  0  0  0  0
   -0.1458   -5.8099   -2.2089 H   0  0  0  0  0
   -0.3998   -4.2461   -0.3175 H   0  0  0  0  0
   -0.0912   -0.0374    2.6075 H   0  0  0  0  0
   -1.8380    0.0887    2.1733 H   0  0  0  0  0
   -2.7938    2.3616    2.7802 H   0  0  0  0  0
    0.5858    4.7814    2.2928 H   0  0  0  0  0
    0.3657    1.1132   -2.5505 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  2  3  1  0  0  0
  2 19  1  0  0  0
  2 28  1  0  0  0
  3  4  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6 13  1  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 29  1  0  0  0
  9 10  2  0  0  0
  9 30  1  0  0  0
 10 11  1  0  0  0
 10 31  1  0  0  0
 11 12  2  0  0  0
 11 32  1  0  0  0
 12 33  1  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 14 34  1  0  0  0
 15 16  2  0  0  0
 15 35  1  0  0  0
 16 17  1  0  0  0
 16 36  1  0  0  0
 17 18  2  0  0  0
 17 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  1  0  0  0
 20 24  1  0  0  0
 21 22  2  0  0  0
 21 41  1  0  0  0
 22 23  1  0  0  0
 23 24  2  0  0  0
 23 42  1  0  0  0
 25 43  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL556590

>  <PubChem CID>
45265237

>  <Formula>
C19H18ClN3O2

>  <Molecular Weight>
355.822000

>  <IUPAC Name>
3,3-diphenyl-5-(1,2,4-triazol-1-ylmethyl)oxolan-2-one;hydrochloride

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1C(OC(=O)C1(C2=CC=CC=C2)C3=CC=CC=C3)CN4C=NC=N4.Cl

>  <Isomeric SMILES>
C1C(OC(=O)C1(C2=CC=CC=C2)C3=CC=CC=C3)CN4C=NC=N4.Cl

>  <InChI Std. ID>
InChI=1S/C19H17N3O2.ClH/c23-18-19(15-7-3-1-4-8-15,16-9-5-2-6-10-16)11-17(24-18)12-22-14-20-13-21-22;/h1-10,13-14,17H,11-12H2;1H

>  <InChI Key>
AQHWWNFOJMJASD-UHFFFAOYSA-N

