
 CHEMBL408169

 68 73  0  0  0  0  0  0  0  0999 V2000
    1.4496   -1.8963   -0.8274 C   0  0  0  0  0
    2.5249   -1.0123   -0.2738 C   0  0  0  0  0
    2.3051   -0.4574    0.9381 N   0  0  0  0  0
    3.2720    0.2932    1.4958 C   0  0  0  0  0
    3.0197    0.8207    2.7519 C   0  0  0  0  0
    3.9725    1.5653    3.4405 C   0  0  0  0  0
    5.2199    1.7794    2.8687 C   0  0  0  0  0
    5.5165    1.2885    1.5864 C   0  0  0  0  0
    4.5188    0.5420    0.8805 C   0  0  0  0  0
    4.6773    0.0011   -0.4161 C   0  0  0  0  0
    3.6823   -0.7817   -0.9946 C   0  0  0  0  0
    6.8881    1.4225    1.0664 C   0  0  0  0  0
    7.5527    0.4542    0.4530 N   0  0  0  0  0
    8.8413    0.8561    0.2471 N   0  0  0  0  0
    8.9555    2.0672    0.7337 C   0  0  0  0  0
    7.7413    2.5055    1.1841 N   0  0  0  0  0
    7.4290    3.8223    1.6792 C   0  0  0  0  0
   10.4282    2.9609    0.8662 S   0  0  0  0  0
   11.6232    1.5892    0.7277 C   0  0  0  0  0
   13.0489    2.1318    0.7736 C   0  0  0  0  0
   14.0631    0.9901    0.6019 C   0  0  0  0  0
   15.4825    1.4175    0.6668 N   0  0  0  0  0
   16.3326    0.2000    0.6693 C   0  0  0  0  0
   17.8425    0.4171    0.8777 C   0  0  0  0  0
   18.5524    0.8195   -0.3918 C   0  0  0  0  0
   19.5131   -0.0261   -0.9708 C   0  0  0  0  0
   20.1475    0.3118   -2.1707 C   0  0  0  0  0
   19.7914    1.5145   -2.8047 C   0  0  0  0  0
   18.8693    2.3790   -2.2213 C   0  0  0  0  0
   18.2414    2.0383   -1.0165 C   0  0  0  0  0
   17.2050    2.9532   -0.4227 C   0  0  0  0  0
   15.8028    2.3322   -0.4524 C   0  0  0  0  0
   20.2979    1.9048   -4.0231 O   0  0  0  0  0
   20.8529    0.7944   -4.7393 C   0  0  0  0  0
   21.8084   -0.0050   -3.8591 C   0  0  0  0  0
   21.1066   -0.5795   -2.7077 N   0  0  0  0  0
    1.8817   -2.8184   -1.2328 H   0  0  0  0  0
    0.9033   -1.3763   -1.6208 H   0  0  0  0  0
    0.7390   -2.1801   -0.0431 H   0  0  0  0  0
    2.0559    0.6253    3.2166 H   0  0  0  0  0
    3.7502    1.9408    4.4364 H   0  0  0  0  0
    5.9698    2.2931    3.4630 H   0  0  0  0  0
    5.5891    0.1635   -0.9831 H   0  0  0  0  0
    3.8296   -1.2160   -1.9781 H   0  0  0  0  0
    6.3828    4.0532    1.4723 H   0  0  0  0  0
    8.0464    4.5667    1.1750 H   0  0  0  0  0
    7.6247    3.8415    2.7556 H   0  0  0  0  0
   11.4589    1.0641   -0.2195 H   0  0  0  0  0
   11.4576    0.8834    1.5484 H   0  0  0  0  0
   13.2331    2.6434    1.7258 H   0  0  0  0  0
   13.1577    2.8677   -0.0298 H   0  0  0  0  0
   13.8696    0.4647   -0.3436 H   0  0  0  0  0
   13.8764    0.2696    1.4088 H   0  0  0  0  0
   16.1607   -0.3912   -0.2409 H   0  0  0  0  0
   16.0051   -0.4222    1.5141 H   0  0  0  0  0
   18.0309    1.1551    1.6676 H   0  0  0  0  0
   18.2728   -0.5232    1.2471 H   0  0  0  0  0
   19.7797   -0.9614   -0.4793 H   0  0  0  0  0
   18.6227    3.3080   -2.7310 H   0  0  0  0  0
   17.4922    3.2454    0.5953 H   0  0  0  0  0
   17.1787    3.8889   -0.9965 H   0  0  0  0  0
   15.1299    3.1922   -0.3958 H   0  0  0  0  0
   15.6149    1.8438   -1.4183 H   0  0  0  0  0
   21.3927    1.1992   -5.6015 H   0  0  0  0  0
   20.0359    0.1704   -5.1231 H   0  0  0  0  0
   22.6106    0.6454   -3.4886 H   0  0  0  0  0
   22.2718   -0.8120   -4.4352 H   0  0  0  0  0
   20.6559   -1.4683   -2.9174 H   0  0  0  0  0
  1  2  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  2 11  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  4  9  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  5 40  1  0  0  0
  6  7  2  0  0  0
  6 41  1  0  0  0
  7  8  1  0  0  0
  7 42  1  0  0  0
  8  9  2  0  0  0
  8 12  1  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
 10 43  1  0  0  0
 11 44  1  0  0  0
 12 16  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
 15 18  1  0  0  0
 16 17  1  0  0  0
 17 45  1  0  0  0
 17 46  1  0  0  0
 17 47  1  0  0  0
 18 19  1  0  0  0
 19 20  1  0  0  0
 19 48  1  0  0  0
 19 49  1  0  0  0
 20 21  1  0  0  0
 20 50  1  0  0  0
 20 51  1  0  0  0
 21 22  1  0  0  0
 21 52  1  0  0  0
 21 53  1  0  0  0
 22 32  1  0  0  0
 22 23  1  0  0  0
 23 24  1  0  0  0
 23 54  1  0  0  0
 23 55  1  0  0  0
 24 25  1  0  0  0
 24 56  1  0  0  0
 24 57  1  0  0  0
 25 30  1  0  0  0
 25 26  2  0  0  0
 26 27  1  0  0  0
 26 58  1  0  0  0
 27 28  2  0  0  0
 27 36  1  0  0  0
 28 29  1  0  0  0
 28 33  1  0  0  0
 29 30  2  0  0  0
 29 59  1  0  0  0
 30 31  1  0  0  0
 31 32  1  0  0  0
 31 60  1  0  0  0
 31 61  1  0  0  0
 32 62  1  0  0  0
 32 63  1  0  0  0
 33 34  1  0  0  0
 34 35  1  0  0  0
 34 64  1  0  0  0
 34 65  1  0  0  0
 35 36  1  0  0  0
 35 66  1  0  0  0
 35 67  1  0  0  0
 36 68  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL408169

>  <PubChem CID>
11584185

>  <Formula>
C28H32N6OS

>  <Molecular Weight>
500.665000

>  <IUPAC Name>
8-[3-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-3,4,6,7,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine

>  <XlogP>
4.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC1=NC2=CC=CC(=C2C=C1)C3=NN=C(N3C)SCCCN4CCC5=CC6=C(C=C5CC4)OCCN6

>  <Isomeric SMILES>
CC1=NC2=CC=CC(=C2C=C1)C3=NN=C(N3C)SCCCN4CCC5=CC6=C(C=C5CC4)OCCN6

>  <InChI Std. ID>
InChI=1S/C28H32N6OS/c1-19-7-8-22-23(5-3-6-24(22)30-19)27-31-32-28(33(27)2)36-16-4-12-34-13-9-20-17-25-26(35-15-11-29-25)18-21(20)10-14-34/h3,5-8,17-18,29H,4,9-16H2,1-2H3

>  <InChI Key>
AJBBNBBBDUCRTB-UHFFFAOYSA-N

