
 CHEMBL246500

 50 53  0  0  0  0  0  0  0  0999 V2000
    0.7979    0.0700    0.6013 C   0  0  0  0  0
    2.2587    0.1266    0.2642 C   0  0  0  0  0
    2.9123    1.3515    0.0945 C   0  0  0  0  0
    4.2717    1.4283   -0.2584 C   0  0  0  0  0
    4.9772    0.2066   -0.4249 C   0  0  0  0  0
    4.3238   -1.0383   -0.2741 C   0  0  0  0  0
    2.9676   -1.0576    0.0576 C   0  0  0  0  0
    5.0044   -2.2900   -0.5762 N   0  0  0  0  0
    6.2901   -2.0808   -1.3023 C   0  0  0  0  0
    7.0364   -0.9095   -0.6786 C   0  0  0  0  0
    6.3001    0.3063   -0.8174 O   0  0  0  0  0
    5.0586   -3.4583    0.6743 S   0  0  0  0  0
    6.3025   -3.2711    1.3952 O   0  0  0  0  0
    3.8029   -3.5615    1.3826 O   0  0  0  0  0
    5.2044   -4.9792   -0.2497 C   0  0  0  0  0
    6.3335   -5.7876   -0.0484 C   0  0  0  0  0
    6.4578   -6.9937   -0.7390 C   0  0  0  0  0
    5.4613   -7.3961   -1.6252 C   0  0  0  0  0
    4.3342   -6.5954   -1.8190 C   0  0  0  0  0
    4.1901   -5.3811   -1.1294 C   0  0  0  0  0
    2.9996   -4.6176   -1.3727 C   0  0  0  0  0
    2.0235   -4.0427   -1.6213 N   0  0  0  0  0
    4.9193    2.6743   -0.4450 N   0  0  0  0  0
    5.7994    3.0200    0.6941 C   0  0  0  0  0
    6.5835    4.3257    0.4128 C   0  0  0  0  0
    5.7334    5.4670    0.0076 N   0  0  0  0  0
    4.9510    5.0525   -1.1765 C   0  0  0  0  0
    4.0861    3.8010   -0.9122 C   0  0  0  0  0
    0.4285    1.0426    0.9424 H   0  0  0  0  0
    0.6205   -0.6496    1.4073 H   0  0  0  0  0
    0.2221   -0.2279   -0.2804 H   0  0  0  0  0
    2.3337    2.2555    0.2541 H   0  0  0  0  0
    2.4281   -1.9977    0.1318 H   0  0  0  0  0
    6.9104   -2.9820   -1.2921 H   0  0  0  0  0
    6.0493   -1.8708   -2.3519 H   0  0  0  0  0
    7.9917   -0.7697   -1.1957 H   0  0  0  0  0
    7.2628   -1.0685    0.3819 H   0  0  0  0  0
    7.1140   -5.4953    0.6520 H   0  0  0  0  0
    7.3291   -7.6258   -0.5793 H   0  0  0  0  0
    5.5559   -8.3387   -2.1608 H   0  0  0  0  0
    3.5606   -6.9300   -2.5105 H   0  0  0  0  0
    6.5275    2.2252    0.8922 H   0  0  0  0  0
    5.1945    3.1524    1.6009 H   0  0  0  0  0
    7.1368    4.6114    1.3143 H   0  0  0  0  0
    7.3301    4.1472   -0.3708 H   0  0  0  0  0
    5.0780    5.6528    0.7671 H   0  0  0  0  0
    4.2987    5.8827   -1.4701 H   0  0  0  0  0
    5.6320    4.8716   -2.0170 H   0  0  0  0  0
    3.3325    4.0699   -0.1620 H   0  0  0  0  0
    3.5708    3.5264   -1.8405 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 32  1  0  0  0
  4  5  2  0  0  0
  4 23  1  0  0  0
  5 11  1  0  0  0
  5  6  1  0  0  0
  6  7  2  0  0  0
  6  8  1  0  0  0
  7 33  1  0  0  0
  8  9  1  0  0  0
  8 12  1  0  0  0
  9 10  1  0  0  0
  9 34  1  0  0  0
  9 35  1  0  0  0
 10 11  1  0  0  0
 10 36  1  0  0  0
 10 37  1  0  0  0
 12 15  1  0  0  0
 12 14  2  0  0  0
 12 13  2  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 16 38  1  0  0  0
 17 18  2  0  0  0
 17 39  1  0  0  0
 18 19  1  0  0  0
 18 40  1  0  0  0
 19 20  2  0  0  0
 19 41  1  0  0  0
 20 21  1  0  0  0
 21 22  3  0  0  0
 23 28  1  0  0  0
 23 24  1  0  0  0
 24 25  1  0  0  0
 24 42  1  0  0  0
 24 43  1  0  0  0
 25 26  1  0  0  0
 25 44  1  0  0  0
 25 45  1  0  0  0
 26 27  1  0  0  0
 26 46  1  0  0  0
 27 28  1  0  0  0
 27 47  1  0  0  0
 27 48  1  0  0  0
 28 49  1  0  0  0
 28 50  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL246500

>  <PubChem CID>
20765662

>  <Formula>
C20H22N4O3S

>  <Molecular Weight>
398.481000

>  <IUPAC Name>
2-[(6-methyl-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]benzonitrile

>  <XlogP>
1.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC1=CC(=C2C(=C1)N(CCO2)S(=O)(=O)C3=CC=CC=C3C#N)N4CCNCC4

>  <Isomeric SMILES>
CC1=CC(=C2C(=C1)N(CCO2)S(=O)(=O)C3=CC=CC=C3C#N)N4CCNCC4

>  <InChI Std. ID>
InChI=1S/C20H22N4O3S/c1-15-12-17(23-8-6-22-7-9-23)20-18(13-15)24(10-11-27-20)28(25,26)19-5-3-2-4-16(19)14-21/h2-5,12-13,22H,6-11H2,1H3

>  <InChI Key>
AHSJWARKWDLNDG-UHFFFAOYSA-N

