
 CHEMBL3889702

 61 64  0  0  0  0  0  0  0  0999 V2000
    3.5007   -0.9777   -0.8627 C   0  0  0  0  0
    2.9707   -0.1073    0.2679 C   0  0  0  0  0
    3.4262    1.3287    0.1316 C   0  0  0  0  0
    2.7588    2.2285   -0.7179 C   0  0  0  0  0
    3.2391    3.5330   -0.8368 C   0  0  0  0  0
    4.3811    3.9608   -0.1399 C   0  0  0  0  0
    5.0212    3.0729    0.7246 C   0  0  0  0  0
    4.5523    1.7635    0.8522 C   0  0  0  0  0
    4.8310    5.3369   -0.3577 C   0  0  0  0  0
    4.0085    6.3651   -0.3855 N   0  0  0  0  0
    4.7430    7.4605   -0.7563 C   0  0  0  0  0
    6.0767    7.1185   -0.9098 C   0  0  0  0  0
    6.1051    5.7469   -0.7051 N   0  0  0  0  0
    7.2476    4.8616   -0.9061 C   0  0  0  0  0
    8.2292    5.3430   -1.9795 C   0  0  0  0  0
    9.1480    6.3332   -1.5054 O   0  0  0  0  0
    8.5936    7.3893   -0.7197 C   0  0  0  0  0
    7.2779    7.9492   -1.2541 C   0  0  0  0  0
    9.0836    4.1775   -2.4745 C   0  0  0  0  0
    4.0974    8.7495   -0.9516 C   0  0  0  0  0
    2.9437    9.0425   -0.2192 C   0  0  0  0  0
    2.2786   10.2398   -0.4466 C   0  0  0  0  0
    2.7039   11.1461   -1.3563 N   0  0  0  0  0
    3.8090   10.8491   -2.0787 C   0  0  0  0  0
    4.5287    9.6715   -1.9041 C   0  0  0  0  0
    4.2507   11.8748   -3.0787 C   0  0  0  0  0
    1.0214   10.5561    0.3059 C   0  0  0  0  0
    1.6751    1.7330   -1.3936 O   0  0  0  0  0
    0.8935    2.6176   -2.1965 C   0  0  0  0  0
    1.4670    2.7300   -3.5999 C   0  0  0  0  0
    3.1565   -2.0092   -0.7387 H   0  0  0  0  0
    4.5958   -0.9838   -0.8759 H   0  0  0  0  0
    3.1567   -0.6224   -1.8398 H   0  0  0  0  0
    3.3073   -0.5140    1.2282 H   0  0  0  0  0
    1.8748   -0.1515    0.2964 H   0  0  0  0  0
    2.7552    4.2581   -1.4842 H   0  0  0  0  0
    5.8802    3.3879    1.3119 H   0  0  0  0  0
    5.0687    1.0778    1.5213 H   0  0  0  0  0
    7.7337    4.7569    0.0704 H   0  0  0  0  0
    6.8450    3.8909   -1.2122 H   0  0  0  0  0
    7.6940    5.7499   -2.8465 H   0  0  0  0  0
    9.3439    8.1878   -0.7252 H   0  0  0  0  0
    8.5039    7.0536    0.3198 H   0  0  0  0  0
    7.1417    8.9454   -0.8168 H   0  0  0  0  0
    7.3321    8.0655   -2.3427 H   0  0  0  0  0
    9.6756    3.7522   -1.6564 H   0  0  0  0  0
    9.7950    4.5193   -3.2343 H   0  0  0  0  0
    8.4664    3.3854   -2.9098 H   0  0  0  0  0
    2.5597    8.3317    0.5079 H   0  0  0  0  0
    5.3866    9.4713   -2.5335 H   0  0  0  0  0
    4.9267   11.4443   -3.8244 H   0  0  0  0  0
    4.7677   12.6915   -2.5665 H   0  0  0  0  0
    3.3838   12.2812   -3.6093 H   0  0  0  0  0
    0.6511   11.5526    0.0449 H   0  0  0  0  0
    1.2069   10.5331    1.3842 H   0  0  0  0  0
    0.2422    9.8277    0.0593 H   0  0  0  0  0
    0.7456    3.5943   -1.7220 H   0  0  0  0  0
   -0.1044    2.1702   -2.2682 H   0  0  0  0  0
    2.4829    3.1359   -3.5919 H   0  0  0  0  0
    0.8412    3.3753   -4.2224 H   0  0  0  0  0
    1.5277    1.7415   -4.0666 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  3  1  0  0  0
  2 34  1  0  0  0
  2 35  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 28  1  0  0  0
  5  6  2  0  0  0
  5 36  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 37  1  0  0  0
  8 38  1  0  0  0
  9 13  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 11 20  1  0  0  0
 12 13  1  0  0  0
 12 18  1  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
 14 39  1  0  0  0
 14 40  1  0  0  0
 15 16  1  0  0  0
 15 19  1  0  0  0
 15 41  1  0  0  0
 16 17  1  0  0  0
 17 18  1  0  0  0
 17 42  1  0  0  0
 17 43  1  0  0  0
 18 44  1  0  0  0
 18 45  1  0  0  0
 19 46  1  0  0  0
 19 47  1  0  0  0
 19 48  1  0  0  0
 20 25  1  0  0  0
 20 21  2  0  0  0
 21 22  1  0  0  0
 21 49  1  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 24 25  2  0  0  0
 24 26  1  0  0  0
 25 50  1  0  0  0
 26 51  1  0  0  0
 26 52  1  0  0  0
 26 53  1  0  0  0
 27 54  1  0  0  0
 27 55  1  0  0  0
 27 56  1  0  0  0
 28 29  1  0  0  0
 29 30  1  0  0  0
 29 57  1  0  0  0
 29 58  1  0  0  0
 30 59  1  0  0  0
 30 60  1  0  0  0
 30 61  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3889702

>  <PubChem CID>
134131443

>  <Formula>
C25H31N3O2

>  <Molecular Weight>
405.542000

>  <IUPAC Name>
(6S)-1-(2,6-dimethylpyridin-4-yl)-3-(3-ethoxy-4-ethylphenyl)-6-methyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine

>  <XlogP>
4.5

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCC1=C(C=C(C=C1)C2=NC(=C3N2CC(OCC3)C)C4=CC(=NC(=C4)C)C)OCC

>  <Isomeric SMILES>
CCC1=C(C=C(C=C1)C2=NC(=C3N2C[C@@H](OCC3)C)C4=CC(=NC(=C4)C)C)OCC

>  <InChI Std. ID>
InChI=1S/C25H31N3O2/c1-6-19-8-9-20(14-23(19)29-7-2)25-27-24(21-12-16(3)26-17(4)13-21)22-10-11-30-18(5)15-28(22)25/h8-9,12-14,18H,6-7,10-11,15H2,1-5H3/t18-/m0/s1

>  <InChI Key>
AWXYEIJJUZPXHD-SFHVURJKSA-N

