
 CHEMBL161628

 39 42  0  0  0  0  0  0  0  0999 V2000
    0.5743    1.1174    3.5291 C   0  0  0  0  0
    1.8752    1.5274    3.2452 C   0  0  0  0  0
    2.4449    1.2379    2.0040 C   0  0  0  0  0
    1.7141    0.5403    1.0306 C   0  0  0  0  0
    0.4096    0.1225    1.3326 C   0  0  0  0  0
   -0.1571    0.4123    2.5756 C   0  0  0  0  0
    2.3318    0.2223   -0.3080 C   0  0  0  0  0
    3.0124   -1.0547   -0.2886 N   0  0  0  0  0
    2.4954   -2.2761   -0.6156 C   0  0  0  0  0
    3.5508   -3.1426   -0.4014 C   0  0  0  0  0
    3.3104   -4.5126   -0.5895 C   0  0  0  0  0
    2.0650   -4.8668   -1.0169 N   0  0  0  0  0
    1.1307   -3.9113   -1.2106 C   0  0  0  0  0
    1.2535   -2.5838   -1.0270 N   0  0  0  0  0
    4.3131   -5.4680   -0.3539 N   0  0  0  0  0
    4.2145   -6.8245    0.0055 C   0  0  0  0  0
    2.9961   -7.4758    0.2277 C   0  0  0  0  0
    2.9649   -8.8348    0.5700 C   0  0  0  0  0
    4.1478   -9.5746    0.6721 C   0  0  0  0  0
    5.3638   -8.9451    0.4200 C   0  0  0  0  0
    5.3922   -7.5876    0.0827 C   0  0  0  0  0
    1.6750   -9.4868    0.8362 N   0  0  0  0  0
    1.6900  -10.6885    1.1334 O   0  0  0  0  0
    0.6481   -8.7977    0.7527 O   0  0  0  0  0
    4.6570   -2.4333   -0.0055 N   0  0  0  0  0
    4.3227   -1.1462    0.0431 N   0  0  0  0  0
    0.1326    1.3420    4.4966 H   0  0  0  0  0
    2.4488    2.0696    3.9925 H   0  0  0  0  0
    3.4671    1.5558    1.8047 H   0  0  0  0  0
   -0.1752   -0.4370    0.6044 H   0  0  0  0  0
   -1.1692    0.0849    2.8015 H   0  0  0  0  0
    3.0581    0.9903   -0.5995 H   0  0  0  0  0
    1.5676    0.1934   -1.0935 H   0  0  0  0  0
    0.1605   -4.2612   -1.5525 H   0  0  0  0  0
    5.2013   -5.0371   -0.1122 H   0  0  0  0  0
    2.0635   -6.9233    0.1628 H   0  0  0  0  0
    4.1375  -10.6291    0.9400 H   0  0  0  0  0
    6.2924   -9.5081    0.4836 H   0  0  0  0  0
    6.3557   -7.1237   -0.1201 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 27  1  0  0  0
  2  3  1  0  0  0
  2 28  1  0  0  0
  3  4  2  0  0  0
  3 29  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 30  1  0  0  0
  6 31  1  0  0  0
  7  8  1  0  0  0
  7 32  1  0  0  0
  7 33  1  0  0  0
  8  9  1  0  0  0
  8 26  1  0  0  0
  9 14  1  0  0  0
  9 10  2  0  0  0
 10 25  1  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 11 15  1  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 13 34  1  0  0  0
 15 16  1  0  0  0
 15 35  1  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 17 36  1  0  0  0
 18 19  2  0  0  0
 18 22  1  0  0  0
 19 20  1  0  0  0
 19 37  1  0  0  0
 20 21  2  0  0  0
 20 38  1  0  0  0
 21 39  1  0  0  0
 22 24  1  0  0  0
 22 23  2  0  0  0
 25 26  2  0  0  0
M  CHG  2  22   1  24  -1
M  END

>  <Chemical Name>
CHEMBL161628

>  <PubChem CID>
10545596

>  <Formula>
C17H13N7O2

>  <Molecular Weight>
347.338000

>  <IUPAC Name>
3-benzyl-N-(3-nitrophenyl)triazolo[4,5-d]pyrimidin-7-amine

>  <XlogP>
3.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
C1=CC=C(C=C1)CN2C3=C(C(=NC=N3)NC4=CC(=CC=C4)[N+](=O)[O-])N=N2

>  <Isomeric SMILES>
C1=CC=C(C=C1)CN2C3=C(C(=NC=N3)NC4=CC(=CC=C4)[N+](=O)[O-])N=N2

>  <InChI Std. ID>
InChI=1S/C17H13N7O2/c25-24(26)14-8-4-7-13(9-14)20-16-15-17(19-11-18-16)23(22-21-15)10-12-5-2-1-3-6-12/h1-9,11H,10H2,(H,18,19,20)

>  <InChI Key>
DCWROPQJULHSRR-UHFFFAOYSA-N

