
 SCHEMBL1616196

 40 42  0  0  0  0  0  0  0  0999 V2000
    5.2191    2.4176   -2.4829 C   0  0  0  0  0
    4.8307    1.1872   -1.7665 C   0  0  0  0  0
    4.1626    0.9365   -0.5859 C   0  0  0  0  0
    4.1108   -0.4839   -0.5284 C   0  0  0  0  0
    4.7241   -1.0389   -1.5795 N   0  0  0  0  0
    5.1679    0.0119   -2.3565 O   0  0  0  0  0
    3.4944   -1.3488    0.5047 C   0  0  0  0  0
    3.6274    1.9242    0.3838 C   0  0  0  0  0
    2.2591    2.2967    0.0505 N   0  0  0  0  0
    1.1183    1.7564    0.5780 C   0  0  0  0  0
    0.0782    2.4435    0.0103 C   0  0  0  0  0
    0.6876    3.3914   -0.8368 C   0  0  0  0  0
    2.0229    3.3158   -0.8053 N   0  0  0  0  0
   -1.2200    2.2069    0.2895 N   0  0  0  0  0
   -2.3129    2.8517   -0.4230 C   0  0  0  0  0
   -3.5669    2.9053    0.4257 C   0  0  0  0  0
   -3.5067    2.9341    1.8309 C   0  0  0  0  0
   -4.6696    3.0227    2.6028 C   0  0  0  0  0
   -5.9165    3.1088    1.9873 C   0  0  0  0  0
   -6.0022    3.1148    0.5977 C   0  0  0  0  0
   -4.8347    3.0203   -0.1657 C   0  0  0  0  0
   -4.9664    3.0679   -1.5492 N   0  0  0  0  0
   -5.0867    3.1160   -2.7143 C   0  0  0  0  0
    5.8787    2.1958   -3.3276 H   0  0  0  0  0
    5.7487    3.1017   -1.8127 H   0  0  0  0  0
    4.3330    2.9299   -2.8692 H   0  0  0  0  0
    3.5071   -2.4031    0.2092 H   0  0  0  0  0
    2.4510   -1.0654    0.6713 H   0  0  0  0  0
    4.0337   -1.2545    1.4523 H   0  0  0  0  0
    4.2251    2.8428    0.3977 H   0  0  0  0  0
    3.6222    1.5203    1.4023 H   0  0  0  0  0
    1.1475    0.9559    1.3015 H   0  0  0  0  0
    0.2259    4.1361   -1.4703 H   0  0  0  0  0
   -1.4794    1.3260    0.7266 H   0  0  0  0  0
   -2.4959    2.2781   -1.3379 H   0  0  0  0  0
   -2.0592    3.8816   -0.6997 H   0  0  0  0  0
   -2.5453    2.8968    2.3417 H   0  0  0  0  0
   -4.5973    3.0347    3.6882 H   0  0  0  0  0
   -6.8175    3.1851    2.5911 H   0  0  0  0  0
   -6.9715    3.2024    0.1133 H   0  0  0  0  0
  1  2  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  2  6  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3  8  1  0  0  0
  4  5  2  0  0  0
  4  7  1  0  0  0
  5  6  1  0  0  0
  7 27  1  0  0  0
  7 28  1  0  0  0
  7 29  1  0  0  0
  8  9  1  0  0  0
  8 30  1  0  0  0
  8 31  1  0  0  0
  9 10  1  0  0  0
  9 13  1  0  0  0
 10 11  2  0  0  0
 10 32  1  0  0  0
 11 12  1  0  0  0
 11 14  1  0  0  0
 12 13  2  0  0  0
 12 33  1  0  0  0
 14 15  1  0  0  0
 14 34  1  0  0  0
 15 16  1  0  0  0
 15 35  1  0  0  0
 15 36  1  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 17 37  1  0  0  0
 18 19  2  0  0  0
 18 38  1  0  0  0
 19 20  1  0  0  0
 19 39  1  0  0  0
 20 21  2  0  0  0
 20 40  1  0  0  0
 21 22  1  0  0  0
 22 23  3  0  0  0
M  CHG  2  22   1  23  -1
M  END

>  <Chemical Name>
SCHEMBL1616196

>  <PubChem CID>
57944995

>  <Formula>
C17H17N5O

>  <Molecular Weight>
307.357000

>  <IUPAC Name>
1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-[(2-isocyanophenyl)methyl]pyrazol-4-amine

>  <XlogP>
2.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=C(C(=NO1)C)CN2C=C(C=N2)NCC3=CC=CC=C3[N+]#[C-]

>  <Isomeric SMILES>
CC1=C(C(=NO1)C)CN2C=C(C=N2)NCC3=CC=CC=C3[N+]#[C-]

>  <InChI Std. ID>
InChI=1S/C17H17N5O/c1-12-16(13(2)23-21-12)11-22-10-15(9-20-22)19-8-14-6-4-5-7-17(14)18-3/h4-7,9-10,19H,8,11H2,1-2H3

>  <InChI Key>
GUSHMHJUDLQYLK-UHFFFAOYSA-N

