
 CHEMBL3702002

 35 37  0  0  0  0  0  0  0  0999 V2000
   -3.5518   -0.2489   -0.7633 C   0  0  0  0  0
   -3.1489   -1.5990   -0.1539 C   0  0  0  0  0
   -1.7401   -1.8403   -0.2739 O   0  0  0  0  0
   -0.9539   -0.7888    0.3302 C   0  0  0  0  0
   -1.3698    0.5863   -0.2663 C   0  0  0  0  0
   -2.8172    0.8790   -0.1627 N   0  0  0  0  0
   -0.9434   -0.9363    1.8463 C   0  0  0  0  0
   -0.6747   -2.1946    2.4083 C   0  0  0  0  0
   -0.6304   -2.3751    3.7966 C   0  0  0  0  0
   -0.8496   -1.3066    4.6744 C   0  0  0  0  0
   -1.1025   -0.0541    4.1103 C   0  0  0  0  0
   -1.1464    0.1332    2.7232 C   0  0  0  0  0
   -0.7297   -1.5186    6.0508 N   0  0  0  0  0
   -0.5644   -0.6545    7.1277 C   0  0  0  0  0
   -0.3746    0.6646    6.9471 N   0  0  0  0  0
   -0.1739    1.4284    8.0430 C   0  0  0  0  0
   -0.1588    0.9289    9.3188 C   0  0  0  0  0
   -0.3643   -0.4251    9.4115 C   0  0  0  0  0
   -0.5634   -1.2320    8.3425 N   0  0  0  0  0
    0.1004    1.9164   10.6874 Cl  0  0  0  0  0
   -3.3587   -0.2571   -1.8426 H   0  0  0  0  0
   -4.6262   -0.0874   -0.6269 H   0  0  0  0  0
   -3.6635   -2.4071   -0.6837 H   0  0  0  0  0
   -3.4456   -1.6609    0.8995 H   0  0  0  0  0
    0.0806   -0.9669    0.0080 H   0  0  0  0  0
   -0.8011    1.4030    0.1913 H   0  0  0  0  0
   -1.1100    0.5957   -1.3330 H   0  0  0  0  0
   -3.0656    0.9189    0.8267 H   0  0  0  0  0
   -0.4917   -3.0491    1.7581 H   0  0  0  0  0
   -0.4027   -3.3652    4.1841 H   0  0  0  0  0
   -1.2807    0.8119    4.7413 H   0  0  0  0  0
   -1.3362    1.1406    2.3637 H   0  0  0  0  0
   -0.7698   -2.4722    6.3783 H   0  0  0  0  0
   -0.0192    2.4844    7.8423 H   0  0  0  0  0
   -0.3722   -0.9310   10.3718 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 21  1  0  0  0
  1 22  1  0  0  0
  2  3  1  0  0  0
  2 23  1  0  0  0
  2 24  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  4 25  1  0  0  0
  5  6  1  0  0  0
  5 26  1  0  0  0
  5 27  1  0  0  0
  6 28  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 29  1  0  0  0
  9 10  2  0  0  0
  9 30  1  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
 11 12  2  0  0  0
 11 31  1  0  0  0
 12 32  1  0  0  0
 13 14  1  0  0  0
 13 33  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 34  1  0  0  0
 17 18  1  0  0  0
 17 20  1  0  0  0
 18 19  2  0  0  0
 18 35  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3702002

>  <PubChem CID>
68325439

>  <Formula>
C14H15ClN4O

>  <Molecular Weight>
290.751000

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

>  <XlogP>
1.7

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

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

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

>  <InChI Std. ID>
InChI=1S/C14H15ClN4O/c15-11-7-17-14(18-8-11)19-12-3-1-10(2-4-12)13-9-16-5-6-20-13/h1-4,7-8,13,16H,5-6,9H2,(H,17,18,19)/t13-/m1/s1

>  <InChI Key>
BCNVOCHGDPAXIS-CYBMUJFWSA-N

