
 CHEMBL3586309

 51 55  0  0  0  0  0  0  0  0999 V2000
    2.7883   -1.0504    1.3751 C   0  0  0  0  0
    2.2167    0.1473    0.8704 O   0  0  0  0  0
    3.0511    1.2038    0.6211 C   0  0  0  0  0
    2.3702    2.4315    0.5781 C   0  0  0  0  0
    3.0324    3.6328    0.3062 C   0  0  0  0  0
    4.4114    3.5832    0.0670 C   0  0  0  0  0
    5.1267    2.3724    0.1334 C   0  0  0  0  0
    4.4333    1.1775    0.3900 C   0  0  0  0  0
    5.1351    0.0045    0.4916 O   0  0  0  0  0
    5.7350   -0.3752   -0.7531 C   0  0  0  0  0
    7.1382    0.2262   -0.9238 C   0  0  0  0  0
    7.2044    1.6834   -1.1411 N   0  0  0  0  0
    6.6308    2.4086    0.0021 C   0  0  0  0  0
    6.6612    2.0679   -2.4529 C   0  0  0  0  0
    6.8275    3.5187   -2.8305 C   0  0  0  0  0
    7.9944    4.2297   -2.5721 C   0  0  0  0  0
    8.1911    5.5237   -2.9176 N   0  0  0  0  0
    7.1854    6.1363   -3.5778 C   0  0  0  0  0
    5.9954    5.5149   -3.9105 C   0  0  0  0  0
    5.8178    4.1879   -3.5333 C   0  0  0  0  0
    2.3205    4.9184    0.3495 C   0  0  0  0  0
    2.9257    6.0216    0.9248 C   0  0  0  0  0
    1.9382    7.4043    0.9346 S   0  0  0  0  0
    0.6339    6.5624    0.1982 C   0  0  0  0  0
   -0.6360    7.0969   -0.1013 C   0  0  0  0  0
   -1.5937    6.2794   -0.7002 C   0  0  0  0  0
   -1.2919    4.9648   -1.0151 C   0  0  0  0  0
   -0.0254    4.4432   -0.7271 C   0  0  0  0  0
    0.9695    5.2326   -0.0878 C   0  0  0  0  0
    1.9688   -1.6788    1.7355 H   0  0  0  0  0
    3.4505   -0.8573    2.2244 H   0  0  0  0  0
    3.2932   -1.6080    0.5802 H   0  0  0  0  0
    1.3061    2.4311    0.8068 H   0  0  0  0  0
    4.9562    4.5017   -0.1500 H   0  0  0  0  0
    5.8395   -1.4664   -0.7148 H   0  0  0  0  0
    5.0741   -0.1672   -1.6031 H   0  0  0  0  0
    7.6426   -0.2785   -1.7583 H   0  0  0  0  0
    7.7347   -0.0111   -0.0324 H   0  0  0  0  0
    7.0671    2.0339    0.9393 H   0  0  0  0  0
    6.9725    3.4505   -0.0340 H   0  0  0  0  0
    5.6008    1.8013   -2.5275 H   0  0  0  0  0
    7.1782    1.4920   -3.2318 H   0  0  0  0  0
    8.8295    3.7661   -2.0525 H   0  0  0  0  0
    7.3699    7.1720   -3.8456 H   0  0  0  0  0
    5.2237    6.0497   -4.4530 H   0  0  0  0  0
    4.8910    3.6791   -3.7908 H   0  0  0  0  0
    3.9135    6.0901    1.3615 H   0  0  0  0  0
   -0.8693    8.1305    0.1383 H   0  0  0  0  0
   -2.5799    6.6810   -0.9233 H   0  0  0  0  0
   -2.0400    4.3338   -1.4865 H   0  0  0  0  0
    0.1855    3.4112   -0.9987 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  3  1  0  0  0
  3  8  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  4 33  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6  7  1  0  0  0
  6 34  1  0  0  0
  7  8  2  0  0  0
  7 13  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 10 35  1  0  0  0
 10 36  1  0  0  0
 11 12  1  0  0  0
 11 37  1  0  0  0
 11 38  1  0  0  0
 12 13  1  0  0  0
 12 14  1  0  0  0
 13 39  1  0  0  0
 13 40  1  0  0  0
 14 15  1  0  0  0
 14 41  1  0  0  0
 14 42  1  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 16 43  1  0  0  0
 17 18  2  0  0  0
 18 19  1  0  0  0
 18 44  1  0  0  0
 19 20  2  0  0  0
 19 45  1  0  0  0
 20 46  1  0  0  0
 21 29  1  0  0  0
 21 22  2  0  0  0
 22 23  1  0  0  0
 22 47  1  0  0  0
 23 24  1  0  0  0
 24 29  1  0  0  0
 24 25  2  0  0  0
 25 26  1  0  0  0
 25 48  1  0  0  0
 26 27  2  0  0  0
 26 49  1  0  0  0
 27 28  1  0  0  0
 27 50  1  0  0  0
 28 29  2  0  0  0
 28 51  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3586309

>  <PubChem CID>
30897313

>  <Formula>
C24H22N2O2S

>  <Molecular Weight>
402.512000

>  <IUPAC Name>
7-(1-benzothiophen-3-yl)-9-methoxy-4-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine

>  <XlogP>
4.5

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
COC1=CC(=CC2=C1OCCN(C2)CC3=CN=CC=C3)C4=CSC5=CC=CC=C54

>  <Isomeric SMILES>
COC1=CC(=CC2=C1OCCN(C2)CC3=CN=CC=C3)C4=CSC5=CC=CC=C54

>  <InChI Std. ID>
InChI=1S/C24H22N2O2S/c1-27-22-12-18(21-16-29-23-7-3-2-6-20(21)23)11-19-15-26(9-10-28-24(19)22)14-17-5-4-8-25-13-17/h2-8,11-13,16H,9-10,14-15H2,1H3

>  <InChI Key>
BJCNATUOCUEACR-UHFFFAOYSA-N

