
 CHEMBL383367

 40 43  0  0  0  0  0  0  0  0999 V2000
   -1.2155    2.4666    0.9138 C   0  0  0  0  0
   -1.5318    1.1580    1.2696 C   0  0  0  0  0
   -0.5174    0.2233    1.5033 C   0  0  0  0  0
    0.8350    0.5847    1.3884 C   0  0  0  0  0
    1.1294    1.9107    1.0049 C   0  0  0  0  0
    0.1159    2.8435    0.7798 C   0  0  0  0  0
    2.0001   -0.3876    1.6035 C   0  0  0  0  0
    3.0629    0.0374    2.6228 C   0  0  0  0  0
    2.7872    0.9014    3.6972 C   0  0  0  0  0
    3.7885    1.2611    4.6017 C   0  0  0  0  0
    5.0796    0.7625    4.4501 C   0  0  0  0  0
    5.3718   -0.0996    3.3967 C   0  0  0  0  0
    4.3728   -0.4615    2.4915 C   0  0  0  0  0
    1.5964   -1.7880    1.8125 N   0  0  0  0  0
    1.1827   -2.4387    2.9554 C   0  0  0  0  0
    1.0653   -3.7620    2.5389 C   0  0  0  0  0
    0.6949   -4.7583    3.4533 C   0  0  0  0  0
    0.4493   -4.3856    4.7820 C   0  0  0  0  0
    0.5451   -3.0441    5.1768 C   0  0  0  0  0
    0.9117   -2.0410    4.2701 C   0  0  0  0  0
    0.0888   -5.3897    5.8124 C   0  0  0  0  0
   -0.3270   -5.1469    6.9297 O   0  0  0  0  0
    0.3171   -6.6502    5.4038 O   0  0  0  0  0
    1.3591   -3.8568    1.2088 N   0  0  0  0  0
    1.6787   -2.6490    0.7689 N   0  0  0  0  0
   -2.0073    3.1881    0.7314 H   0  0  0  0  0
   -2.5739    0.8582    1.3567 H   0  0  0  0  0
   -0.8197   -0.7902    1.7586 H   0  0  0  0  0
    2.1639    2.2298    0.8824 H   0  0  0  0  0
    0.3678    3.8621    0.4940 H   0  0  0  0  0
    2.5141   -0.3995    0.6284 H   0  0  0  0  0
    1.7887    1.3088    3.8464 H   0  0  0  0  0
    3.5600    1.9326    5.4257 H   0  0  0  0  0
    5.8583    1.0446    5.1543 H   0  0  0  0  0
    6.3791   -0.4922    3.2795 H   0  0  0  0  0
    4.6251   -1.1415    1.6780 H   0  0  0  0  0
    0.6129   -5.7881    3.1217 H   0  0  0  0  0
    0.3427   -2.7688    6.2107 H   0  0  0  0  0
    0.9872   -1.0098    4.5942 H   0  0  0  0  0
    0.0901   -7.1983    6.1857 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 26  1  0  0  0
  2  3  1  0  0  0
  2 27  1  0  0  0
  3  4  2  0  0  0
  3 28  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 29  1  0  0  0
  6 30  1  0  0  0
  7 14  1  0  0  0
  7  8  1  0  0  0
  7 31  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 32  1  0  0  0
 10 11  2  0  0  0
 10 33  1  0  0  0
 11 12  1  0  0  0
 11 34  1  0  0  0
 12 13  2  0  0  0
 12 35  1  0  0  0
 13 36  1  0  0  0
 14 15  1  0  0  0
 14 25  1  0  0  0
 15 20  1  0  0  0
 15 16  2  0  0  0
 16 24  1  0  0  0
 16 17  1  0  0  0
 17 18  2  0  0  0
 17 37  1  0  0  0
 18 19  1  0  0  0
 18 21  1  0  0  0
 19 20  2  0  0  0
 19 38  1  0  0  0
 20 39  1  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 23 40  1  0  0  0
 24 25  2  0  0  0
M  END

>  <Chemical Name>
CHEMBL383367

>  <PubChem CID>
10449244

>  <Formula>
C20H15N3O2

>  <Molecular Weight>
329.359000

>  <IUPAC Name>
1-benzhydrylbenzotriazole-5-carboxylic acid

>  <XlogP>
3.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1=CC=C(C=C1)C(C2=CC=CC=C2)N3C4=C(C=C(C=C4)C(=O)O)N=N3

>  <Isomeric SMILES>
C1=CC=C(C=C1)C(C2=CC=CC=C2)N3C4=C(C=C(C=C4)C(=O)O)N=N3

>  <InChI Std. ID>
InChI=1S/C20H15N3O2/c24-20(25)16-11-12-18-17(13-16)21-22-23(18)19(14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1-13,19H,(H,24,25)

>  <InChI Key>
GPESISAKWXZCIK-UHFFFAOYSA-N

