
 CHEMBL3701958

 37 39  0  0  0  0  0  0  0  0999 V2000
   -3.1444    0.6578   -0.8716 C   0  0  0  0  0
   -3.2911   -0.7896   -0.3827 C   0  0  0  0  0
   -2.0588   -1.5150   -0.4907 O   0  0  0  0  0
   -0.9808   -0.8743    0.2277 C   0  0  0  0  0
   -0.8456    0.6067   -0.2285 C   0  0  0  0  0
   -2.0981    1.3888   -0.1340 N   0  0  0  0  0
   -1.0909   -1.1591    1.7214 C   0  0  0  0  0
   -1.3082   -2.4815    2.1434 C   0  0  0  0  0
   -1.3893   -2.8056    3.5022 C   0  0  0  0  0
   -1.2432   -1.8203    4.4835 C   0  0  0  0  0
   -1.0183   -0.5051    4.0669 C   0  0  0  0  0
   -0.9410   -0.1769    2.7074 C   0  0  0  0  0
   -1.3087   -2.1929    5.8404 N   0  0  0  0  0
   -0.8207   -1.5074    6.9728 C   0  0  0  0  0
   -1.5848   -1.4543    8.1480 C   0  0  0  0  0
   -1.1482   -0.7705    9.2780 C   0  0  0  0  0
    0.0867   -0.1314    9.2447 C   0  0  0  0  0
    0.8778   -0.1789    8.0978 C   0  0  0  0  0
    0.4239   -0.8646    6.9668 C   0  0  0  0  0
    0.6455    0.7217   10.6311 Cl  0  0  0  0  0
   -2.7784   -2.0678    8.1837 F   0  0  0  0  0
   -2.8930    0.6656   -1.9389 H   0  0  0  0  0
   -4.0969    1.1859   -0.7582 H   0  0  0  0  0
   -4.0305   -1.3106   -0.9992 H   0  0  0  0  0
   -3.6492   -0.8227    0.6528 H   0  0  0  0  0
   -0.0636   -1.3819   -0.0994 H   0  0  0  0  0
   -0.0541    1.1202    0.3276 H   0  0  0  0  0
   -0.5329    0.6175   -1.2809 H   0  0  0  0  0
   -2.3794    1.4284    0.8463 H   0  0  0  0  0
   -1.4130   -3.2755    1.4055 H   0  0  0  0  0
   -1.5449   -3.8420    3.7897 H   0  0  0  0  0
   -0.9234    0.2944    4.7957 H   0  0  0  0  0
   -0.7584    0.8634    2.4531 H   0  0  0  0  0
   -2.1495   -2.7325    6.0435 H   0  0  0  0  0
   -1.7740   -0.7437   10.1639 H   0  0  0  0  0
    1.8479    0.3098    8.0754 H   0  0  0  0  0
    1.0584   -0.9129    6.0853 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 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 21  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
 19 37  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3701958

>  <PubChem CID>
68325498

>  <Formula>
C16H16ClFN2O

>  <Molecular Weight>
306.765000

>  <IUPAC Name>
4-chloro-2-fluoro-N-[4-[(2S)-morpholin-2-yl]phenyl]aniline

>  <XlogP>
3.2

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1COC(CN1)C2=CC=C(C=C2)NC3=C(C=C(C=C3)Cl)F

>  <Isomeric SMILES>
C1CO[C@H](CN1)C2=CC=C(C=C2)NC3=C(C=C(C=C3)Cl)F

>  <InChI Std. ID>
InChI=1S/C16H16ClFN2O/c17-12-3-6-15(14(18)9-12)20-13-4-1-11(2-5-13)16-10-19-7-8-21-16/h1-6,9,16,19-20H,7-8,10H2/t16-/m1/s1

>  <InChI Key>
FESASGWFZWHHCS-MRXNPFEDSA-N

