
 CHEMBL3701961

 39 41  0  0  0  0  0  0  0  0999 V2000
    2.2433   -0.9926    0.8503 C   0  0  0  0  0
    3.4936   -0.5018    0.1824 C   0  0  0  0  0
    3.8147    0.8621    0.2423 C   0  0  0  0  0
    4.9483    1.3530   -0.4059 C   0  0  0  0  0
    5.8004    0.5382   -1.0576 N   0  0  0  0  0
    5.4852   -0.7794   -1.1080 C   0  0  0  0  0
    4.3558   -1.3398   -0.5237 C   0  0  0  0  0
    4.0532   -3.1965   -0.7170 Br  0  0  0  0  0
    5.2809    2.7124   -0.3814 N   0  0  0  0  0
    4.4452    3.8397   -0.5035 C   0  0  0  0  0
    3.1316    3.7755   -0.9754 C   0  0  0  0  0
    2.3360    4.9228   -1.0462 C   0  0  0  0  0
    2.8318    6.1750   -0.6511 C   0  0  0  0  0
    4.1558    6.2438   -0.2031 C   0  0  0  0  0
    4.9494    5.0916   -0.1326 C   0  0  0  0  0
    1.9052    7.3791   -0.7331 C   0  0  0  0  0
    2.3955    8.7319   -0.1455 C   0  0  0  0  0
    3.3940    9.4288   -0.9801 N   0  0  0  0  0
    2.8771    9.5311   -2.3539 C   0  0  0  0  0
    2.4406    8.1700   -2.9127 C   0  0  0  0  0
    1.4372    7.5609   -2.0876 O   0  0  0  0  0
    1.7464   -0.1912    1.4092 H   0  0  0  0  0
    2.4718   -1.7893    1.5653 H   0  0  0  0  0
    1.5322   -1.3601    0.1027 H   0  0  0  0  0
    3.1829    1.5468    0.8016 H   0  0  0  0  0
    6.1958   -1.3893   -1.6602 H   0  0  0  0  0
    6.1556    2.8281   -0.8859 H   0  0  0  0  0
    2.7084    2.8376   -1.3228 H   0  0  0  0  0
    1.3192    4.8390   -1.4263 H   0  0  0  0  0
    4.6000    7.1908    0.0933 H   0  0  0  0  0
    5.9701    5.1782    0.2332 H   0  0  0  0  0
    1.0157    7.1054   -0.1491 H   0  0  0  0  0
    2.8004    8.5898    0.8623 H   0  0  0  0  0
    1.5269    9.3961   -0.0472 H   0  0  0  0  0
    3.5493   10.3650   -0.6086 H   0  0  0  0  0
    2.0217   10.2178   -2.3602 H   0  0  0  0  0
    3.6519    9.9603   -2.9975 H   0  0  0  0  0
    2.0027    8.3067   -3.9069 H   0  0  0  0  0
    3.2944    7.4918   -3.0253 H   0  0  0  0  0
  1  2  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 25  1  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  6  7  2  0  0  0
  6 26  1  0  0  0
  7  8  1  0  0  0
  9 10  1  0  0  0
  9 27  1  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 11 28  1  0  0  0
 12 13  2  0  0  0
 12 29  1  0  0  0
 13 14  1  0  0  0
 13 16  1  0  0  0
 14 15  2  0  0  0
 14 30  1  0  0  0
 15 31  1  0  0  0
 16 21  1  0  0  0
 16 17  1  0  0  0
 16 32  1  0  0  0
 17 18  1  0  0  0
 17 33  1  0  0  0
 17 34  1  0  0  0
 18 19  1  0  0  0
 18 35  1  0  0  0
 19 20  1  0  0  0
 19 36  1  0  0  0
 19 37  1  0  0  0
 20 21  1  0  0  0
 20 38  1  0  0  0
 20 39  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3701961

>  <PubChem CID>
68325441

>  <Formula>
C16H18BrN3O

>  <Molecular Weight>
348.244000

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

>  <XlogP>
2.8

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1=CC(=NC=C1Br)NC2=CC=C(C=C2)C3CNCCO3

>  <Isomeric SMILES>
CC1=CC(=NC=C1Br)NC2=CC=C(C=C2)[C@H]3CNCCO3

>  <InChI Std. ID>
InChI=1S/C16H18BrN3O/c1-11-8-16(19-9-14(11)17)20-13-4-2-12(3-5-13)15-10-18-6-7-21-15/h2-5,8-9,15,18H,6-7,10H2,1H3,(H,19,20)/t15-/m1/s1

>  <InChI Key>
FRXUOJQZAVQARS-OAHLLOKOSA-N

