
 SCHEMBL15578536

 49 52  0  0  0  0  0  0  0  0999 V2000
    8.6567   -0.9033   -1.9010 C   0  0  0  0  0
    7.3900   -0.5721   -1.3458 O   0  0  0  0  0
    7.0914    0.7572   -1.2363 C   0  0  0  0  0
    5.8396    1.0354   -0.6827 C   0  0  0  0  0
    5.4051    2.3544   -0.5161 C   0  0  0  0  0
    6.2356    3.4160   -0.8954 C   0  0  0  0  0
    7.4926    3.1402   -1.4500 C   0  0  0  0  0
    7.9138    1.8152   -1.6229 C   0  0  0  0  0
    5.7966    4.7534   -0.7243 N   0  0  0  0  0
    6.4990    5.9136   -0.9317 C   0  0  0  0  0
    5.6068    6.9291   -0.6651 C   0  0  0  0  0
    4.4042    6.3793   -0.3074 N   0  0  0  0  0
    4.5362    5.0587   -0.3200 N   0  0  0  0  0
    5.8640    8.3609   -0.7553 C   0  0  0  0  0
    7.0018    8.7834   -0.9220 O   0  0  0  0  0
    4.7083    9.1131   -0.6837 N   0  0  0  0  0
    4.5980   10.5148   -0.7727 C   0  0  0  0  0
    5.6850   11.3838   -0.7104 C   0  0  0  0  0
    5.4946   12.7674   -0.8127 C   0  0  0  0  0
    4.2162   13.3128   -1.0051 C   0  0  0  0  0
    3.1294   12.4320   -1.0543 C   0  0  0  0  0
    3.3164   11.0501   -0.9254 C   0  0  0  0  0
    4.0686   14.8213   -1.1259 C   0  0  0  0  0
    2.9796   15.3490   -2.1026 C   0  0  0  0  0
    1.6050   15.3437   -1.5640 N   0  0  0  0  0
    1.6074   15.9931   -0.2444 C   0  0  0  0  0
    2.6359   15.3634    0.7050 C   0  0  0  0  0
    3.9639   15.4358    0.1724 O   0  0  0  0  0
    8.7464   -1.9940   -1.9055 H   0  0  0  0  0
    9.4736   -0.5054   -1.2896 H   0  0  0  0  0
    8.7348   -0.5583   -2.9376 H   0  0  0  0  0
    5.1938    0.2154   -0.3772 H   0  0  0  0  0
    4.4232    2.5290   -0.0795 H   0  0  0  0  0
    8.1671    3.9266   -1.7753 H   0  0  0  0  0
    8.8907    1.6462   -2.0659 H   0  0  0  0  0
    7.5320    5.9462   -1.2397 H   0  0  0  0  0
    3.8450    8.5834   -0.6378 H   0  0  0  0  0
    6.6983   11.0248   -0.5629 H   0  0  0  0  0
    6.3626   13.4198   -0.7400 H   0  0  0  0  0
    2.1160   12.8058   -1.1836 H   0  0  0  0  0
    2.4429   10.4040   -0.9681 H   0  0  0  0  0
    5.0190   15.1887   -1.5364 H   0  0  0  0  0
    3.0026   14.7824   -3.0396 H   0  0  0  0  0
    3.2262   16.3892   -2.3522 H   0  0  0  0  0
    0.9962   15.8630   -2.1961 H   0  0  0  0  0
    1.8313   17.0587   -0.3720 H   0  0  0  0  0
    0.6076   15.9130    0.1930 H   0  0  0  0  0
    2.6363   15.9112    1.6532 H   0  0  0  0  0
    2.3823   14.3234    0.9379 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 32  1  0  0  0
  5  6  2  0  0  0
  5 33  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 34  1  0  0  0
  8 35  1  0  0  0
  9 10  1  0  0  0
  9 13  1  0  0  0
 10 11  2  0  0  0
 10 36  1  0  0  0
 11 12  1  0  0  0
 11 14  1  0  0  0
 12 13  2  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 16 17  1  0  0  0
 16 37  1  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 38  1  0  0  0
 19 20  2  0  0  0
 19 39  1  0  0  0
 20 21  1  0  0  0
 20 23  1  0  0  0
 21 22  2  0  0  0
 21 40  1  0  0  0
 22 41  1  0  0  0
 23 28  1  0  0  0
 23 24  1  0  0  0
 23 42  1  0  0  0
 24 25  1  0  0  0
 24 43  1  0  0  0
 24 44  1  0  0  0
 25 26  1  0  0  0
 25 45  1  0  0  0
 26 27  1  0  0  0
 26 46  1  0  0  0
 26 47  1  0  0  0
 27 28  1  0  0  0
 27 48  1  0  0  0
 27 49  1  0  0  0
M  END

>  <Chemical Name>
SCHEMBL15578536

>  <PubChem CID>
73426115

>  <Formula>
C20H21N5O3

>  <Molecular Weight>
379.420000

>  <IUPAC Name>
1-(4-methoxyphenyl)-N-[4-[(2S)-morpholin-2-yl]phenyl]triazole-4-carboxamide

>  <XlogP>
1.5

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
COC1=CC=C(C=C1)N2C=C(N=N2)C(=O)NC3=CC=C(C=C3)C4CNCCO4

>  <Isomeric SMILES>
COC1=CC=C(C=C1)N2C=C(N=N2)C(=O)NC3=CC=C(C=C3)[C@H]4CNCCO4

>  <InChI Std. ID>
InChI=1S/C20H21N5O3/c1-27-17-8-6-16(7-9-17)25-13-18(23-24-25)20(26)22-15-4-2-14(3-5-15)19-12-21-10-11-28-19/h2-9,13,19,21H,10-12H2,1H3,(H,22,26)/t19-/m1/s1

>  <InChI Key>
AUNQKHKALVSFFC-LJQANCHMSA-N

