
 CHEMBL3701915

 36 38  0  0  0  0  0  0  0  0999 V2000
   -3.2362   -1.8899   -1.2180 C   0  0  0  0  0
   -2.2482   -2.8465   -0.5379 C   0  0  0  0  0
   -0.9221   -2.3018   -0.4678 O   0  0  0  0  0
   -0.8833   -1.0086    0.1803 C   0  0  0  0  0
   -1.8887   -0.0522   -0.5251 C   0  0  0  0  0
   -3.2738   -0.5706   -0.5624 N   0  0  0  0  0
   -0.9904   -1.1299    1.6982 C   0  0  0  0  0
   -0.5478   -2.2897    2.3520 C   0  0  0  0  0
   -0.6200   -2.4112    3.7461 C   0  0  0  0  0
   -1.1088   -1.3694    4.5442 C   0  0  0  0  0
   -1.5186   -0.2042    3.8939 C   0  0  0  0  0
   -1.4510   -0.0785    2.4992 C   0  0  0  0  0
   -1.2109   -1.5639    5.9253 N   0  0  0  0  0
   -1.8530   -0.8628    6.9398 C   0  0  0  0  0
   -2.6477    0.1892    6.6815 N   0  0  0  0  0
   -3.2629    0.7874    7.7234 C   0  0  0  0  0
   -3.1143    0.3781    9.0233 C   0  0  0  0  0
   -2.2849   -0.7014    9.1999 C   0  0  0  0  0
   -1.6531   -1.3332    8.1844 N   0  0  0  0  0
   -3.7758    1.0221   10.1021 C   0  0  0  0  0
   -4.3190    1.5508   10.9816 N   0  0  0  0  0
   -2.9545   -1.7526   -2.2690 H   0  0  0  0  0
   -4.2406   -2.3260   -1.2076 H   0  0  0  0  0
   -2.1854   -3.7764   -1.1125 H   0  0  0  0  0
   -2.5923   -3.1111    0.4680 H   0  0  0  0  0
    0.1231   -0.6149   -0.0122 H   0  0  0  0  0
   -1.8928    0.9422   -0.0691 H   0  0  0  0  0
   -1.5621    0.0964   -1.5630 H   0  0  0  0  0
   -3.5842   -0.7047    0.4025 H   0  0  0  0  0
   -0.1500   -3.1232    1.7753 H   0  0  0  0  0
   -0.2933   -3.3435    4.2012 H   0  0  0  0  0
   -1.8851    0.6472    4.4601 H   0  0  0  0  0
   -1.7650    0.8687    2.0701 H   0  0  0  0  0
   -0.7174   -2.3529    6.3162 H   0  0  0  0  0
   -3.8960    1.6292    7.4544 H   0  0  0  0  0
   -2.0887   -1.1156   10.1862 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  2  3  1  0  0  0
  2 24  1  0  0  0
  2 25  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  4 26  1  0  0  0
  5  6  1  0  0  0
  5 27  1  0  0  0
  5 28  1  0  0  0
  6 29  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 30  1  0  0  0
  9 10  2  0  0  0
  9 31  1  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
 11 12  2  0  0  0
 11 32  1  0  0  0
 12 33  1  0  0  0
 13 14  1  0  0  0
 13 34  1  0  0  0
 14 19  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
 16 17  2  0  0  0
 16 35  1  0  0  0
 17 18  1  0  0  0
 17 20  1  0  0  0
 18 19  2  0  0  0
 18 36  1  0  0  0
 20 21  3  0  0  0
M  END

>  <Chemical Name>
CHEMBL3701915

>  <PubChem CID>
68325637

>  <Formula>
C15H15N5O

>  <Molecular Weight>
281.319000

>  <IUPAC Name>
2-[4-[(2S)-morpholin-2-yl]anilino]pyrimidine-5-carbonitrile

>  <XlogP>
0.8

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1COC(CN1)C2=CC=C(C=C2)NC3=NC=C(C=N3)C#N

>  <Isomeric SMILES>
C1CO[C@H](CN1)C2=CC=C(C=C2)NC3=NC=C(C=N3)C#N

>  <InChI Std. ID>
InChI=1S/C15H15N5O/c16-7-11-8-18-15(19-9-11)20-13-3-1-12(2-4-13)14-10-17-5-6-21-14/h1-4,8-9,14,17H,5-6,10H2,(H,18,19,20)/t14-/m1/s1

>  <InChI Key>
LQKRWYFWHIWOMV-CQSZACIVSA-N

