
 CHEMBL3701947

 45 48  0  0  0  0  0  0  0  0999 V2000
    2.9659    0.3556   -3.1024 C   0  0  0  0  0
    3.5804    0.1893   -1.7450 C   0  0  0  0  0
    3.9864    1.3139   -1.1096 N   0  0  0  0  0
    4.5269    1.2113    0.1288 C   0  0  0  0  0
    4.6723   -0.0361    0.7716 C   0  0  0  0  0
    5.2311   -0.1132    2.0573 C   0  0  0  0  0
    5.6286    1.0435    2.7205 C   0  0  0  0  0
    5.4816    2.2809    2.0991 C   0  0  0  0  0
    4.9578    2.3715    0.8018 C   0  0  0  0  0
    4.7948    3.6205    0.1392 N   0  0  0  0  0
    5.5828    4.7853    0.1088 C   0  0  0  0  0
    5.0593    5.9194   -0.5259 C   0  0  0  0  0
    5.7777    7.1183   -0.5808 C   0  0  0  0  0
    7.0427    7.2293    0.0147 C   0  0  0  0  0
    7.5585    6.1026    0.6644 C   0  0  0  0  0
    6.8369    4.9011    0.7104 C   0  0  0  0  0
    7.7911    8.5488   -0.0987 C   0  0  0  0  0
    9.0911    8.7352    0.7343 C   0  0  0  0  0
   10.2614    8.0016    0.2108 N   0  0  0  0  0
   10.4197    8.3106   -1.2186 C   0  0  0  0  0
    9.1261    8.0839   -2.0131 C   0  0  0  0  0
    8.0416    8.8624   -1.4865 O   0  0  0  0  0
    4.2385   -1.1822    0.0953 C   0  0  0  0  0
    3.6814   -1.0705   -1.1733 C   0  0  0  0  0
    3.3663   -0.3863   -3.8004 H   0  0  0  0  0
    3.1840    1.3492   -3.5070 H   0  0  0  0  0
    1.8800    0.2387   -3.0376 H   0  0  0  0  0
    5.3460   -1.0742    2.5537 H   0  0  0  0  0
    6.0407    0.9849    3.7244 H   0  0  0  0  0
    5.7517    3.1804    2.6447 H   0  0  0  0  0
    4.3171    3.4540   -0.7514 H   0  0  0  0  0
    4.0782    5.8744   -0.9926 H   0  0  0  0  0
    5.3482    7.9697   -1.1056 H   0  0  0  0  0
    8.5427    6.1230    1.1260 H   0  0  0  0  0
    7.3054    4.0476    1.1892 H   0  0  0  0  0
    7.0940    9.3193    0.2577 H   0  0  0  0  0
    8.9223    8.4494    1.7785 H   0  0  0  0  0
    9.3465    9.8034    0.7341 H   0  0  0  0  0
   11.0970    8.2953    0.7147 H   0  0  0  0  0
   10.7299    9.3574   -1.3213 H   0  0  0  0  0
   11.2178    7.6862   -1.6328 H   0  0  0  0  0
    9.2761    8.3981   -3.0512 H   0  0  0  0  0
    8.8505    7.0232   -2.0337 H   0  0  0  0  0
    4.3262   -2.1641    0.5533 H   0  0  0  0  0
    3.3355   -1.9530   -1.7011 H   0  0  0  0  0
  1  2  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  2 24  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5 23  1  0  0  0
  5  6  1  0  0  0
  6  7  2  0  0  0
  6 28  1  0  0  0
  7  8  1  0  0  0
  7 29  1  0  0  0
  8  9  2  0  0  0
  8 30  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 10 31  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 32  1  0  0  0
 13 14  2  0  0  0
 13 33  1  0  0  0
 14 15  1  0  0  0
 14 17  1  0  0  0
 15 16  2  0  0  0
 15 34  1  0  0  0
 16 35  1  0  0  0
 17 22  1  0  0  0
 17 18  1  0  0  0
 17 36  1  0  0  0
 18 19  1  0  0  0
 18 37  1  0  0  0
 18 38  1  0  0  0
 19 20  1  0  0  0
 19 39  1  0  0  0
 20 21  1  0  0  0
 20 40  1  0  0  0
 20 41  1  0  0  0
 21 22  1  0  0  0
 21 42  1  0  0  0
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 23 24  2  0  0  0
 23 44  1  0  0  0
 24 45  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3701947

>  <PubChem CID>
68325516

>  <Formula>
C20H21N3O

>  <Molecular Weight>
319.408000

>  <IUPAC Name>
2-methyl-N-[4-[(2S)-morpholin-2-yl]phenyl]quinolin-8-amine

>  <XlogP>
3.2

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1=NC2=C(C=CC=C2NC3=CC=C(C=C3)C4CNCCO4)C=C1

>  <Isomeric SMILES>
CC1=NC2=C(C=CC=C2NC3=CC=C(C=C3)[C@H]4CNCCO4)C=C1

>  <InChI Std. ID>
InChI=1S/C20H21N3O/c1-14-5-6-16-3-2-4-18(20(16)22-14)23-17-9-7-15(8-10-17)19-13-21-11-12-24-19/h2-10,19,21,23H,11-13H2,1H3/t19-/m1/s1

>  <InChI Key>
MCJDIUWMTZVQQI-LJQANCHMSA-N

