
 CHEMBL3701974

 37 39  0  0  0  0  0  0  0  0999 V2000
   -2.9391   -2.3133   -1.3264 C   0  0  0  0  0
   -1.7306   -2.9991   -0.6780 C   0  0  0  0  0
   -0.6187   -2.1050   -0.5227 O   0  0  0  0  0
   -0.9612   -0.9071    0.2149 C   0  0  0  0  0
   -2.1858   -0.2260   -0.4570 C   0  0  0  0  0
   -3.3625   -1.1131   -0.5820 N   0  0  0  0  0
   -1.0482   -1.1625    1.7175 C   0  0  0  0  0
   -0.3578   -2.2413    2.2841 C   0  0  0  0  0
   -0.3772   -2.4788    3.6625 C   0  0  0  0  0
   -1.0542   -1.6330    4.5412 C   0  0  0  0  0
   -1.7264   -0.5384    3.9798 C   0  0  0  0  0
   -1.7206   -0.3013    2.5948 C   0  0  0  0  0
   -1.0825   -1.8173    5.9291 N   0  0  0  0  0
   -0.4915   -2.7560    6.7702 C   0  0  0  0  0
    0.2524   -3.7669    6.2841 N   0  0  0  0  0
    0.8005   -4.6385    7.1554 C   0  0  0  0  0
    0.6265   -4.5311    8.5077 C   0  0  0  0  0
   -0.1431   -3.4786    8.9386 C   0  0  0  0  0
   -0.7084   -2.5862    8.0887 N   0  0  0  0  0
    1.2209   -5.4764    9.4197 N   0  0  0  0  0
    1.0281   -5.2979   10.6300 O   0  0  0  0  0
    1.8830   -6.4030    8.9384 O   0  0  0  0  0
   -2.6908   -2.0223   -2.3543 H   0  0  0  0  0
   -3.7768   -3.0161   -1.3830 H   0  0  0  0  0
   -1.3942   -3.8268   -1.3111 H   0  0  0  0  0
   -2.0021   -3.4272    0.2933 H   0  0  0  0  0
   -0.1044   -0.2334    0.0846 H   0  0  0  0  0
   -2.4813    0.6863    0.0691 H   0  0  0  0  0
   -1.8978    0.0887   -1.4689 H   0  0  0  0  0
   -3.6353   -1.4047    0.3589 H   0  0  0  0  0
    0.2133   -2.9219    1.6545 H   0  0  0  0  0
    0.1683   -3.3453    4.0194 H   0  0  0  0  0
   -2.2587    0.1623    4.6202 H   0  0  0  0  0
   -2.2397    0.5813    2.2304 H   0  0  0  0  0
   -1.5905   -1.1374    6.4772 H   0  0  0  0  0
    1.3886   -5.4284    6.6953 H   0  0  0  0  0
   -0.3473   -3.2959    9.9903 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  2  3  1  0  0  0
  2 25  1  0  0  0
  2 26  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  4 27  1  0  0  0
  5  6  1  0  0  0
  5 28  1  0  0  0
  5 29  1  0  0  0
  6 30  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 31  1  0  0  0
  9 10  2  0  0  0
  9 32  1  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
 11 12  2  0  0  0
 11 33  1  0  0  0
 12 34  1  0  0  0
 13 14  1  0  0  0
 13 35  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 36  1  0  0  0
 17 18  1  0  0  0
 17 20  1  0  0  0
 18 19  2  0  0  0
 18 37  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
M  CHG  2  20   1  22  -1
M  END

>  <Chemical Name>
CHEMBL3701974

>  <PubChem CID>
68325803

>  <Formula>
C14H15N5O3

>  <Molecular Weight>
301.306000

>  <IUPAC Name>
N-[4-[(2S)-morpholin-2-yl]phenyl]-5-nitropyrimidin-2-amine

>  <XlogP>
0.9

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
C1COC(CN1)C2=CC=C(C=C2)NC3=NC=C(C=N3)[N+](=O)[O-]

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

>  <InChI Std. ID>
InChI=1S/C14H15N5O3/c20-19(21)12-7-16-14(17-8-12)18-11-3-1-10(2-4-11)13-9-15-5-6-22-13/h1-4,7-8,13,15H,5-6,9H2,(H,16,17,18)/t13-/m1/s1

>  <InChI Key>
BLNDAQHJIXLKRU-CYBMUJFWSA-N

