
 CHEMBL329903

 67 72  0  0  0  0  0  0  0  0999 V2000
    4.6988    3.5107   -2.9706 C   0  0  0  0  0
    3.4248    2.6566   -2.9553 C   0  0  0  0  0
    2.7336    2.4789   -1.2828 S   0  0  0  0  0
    4.2665    1.9241   -0.4694 C   0  0  0  0  0
    5.4697    2.8733   -0.6948 C   0  0  0  0  0
    5.7892    2.9803   -2.1331 N   0  0  0  0  0
    7.0566    3.6801   -2.3498 C   0  0  0  0  0
    7.0342    5.1801   -2.1759 C   0  0  0  0  0
    7.3271    5.9772   -3.3025 C   0  0  0  0  0
    7.4645    7.3587   -3.1919 C   0  0  0  0  0
    7.3294    7.9638   -1.9499 C   0  0  0  0  0
    7.0314    7.1898   -0.8267 C   0  0  0  0  0
    6.8573    5.7981   -0.9242 C   0  0  0  0  0
    6.4504    5.0609    0.2399 N   0  0  0  0  0
    5.2528    4.2099    0.0550 C   0  0  0  0  0
    7.0840    5.3311    1.4710 C   0  0  0  0  0
    8.1163    5.9965    1.5740 O   0  0  0  0  0
    6.5840    4.7492    2.7429 C   0  0  0  0  0
    7.5097    4.1154    3.5795 C   0  0  0  0  0
    7.1000    3.5577    4.7965 C   0  0  0  0  0
    5.7591    3.6214    5.1968 C   0  0  0  0  0
    4.8523    4.3120    4.3900 C   0  0  0  0  0
    5.2676    4.9005    3.1852 C   0  0  0  0  0
    5.4146    2.9799    6.4055 N   0  0  0  0  0
    4.1579    2.8846    6.9886 C   0  0  0  0  0
    3.1105    3.3445    6.5581 O   0  0  0  0  0
    4.1584    2.1455    8.2851 C   0  0  0  0  0
    5.0589    2.6126    9.2663 C   0  0  0  0  0
    5.1307    2.0052   10.5169 C   0  0  0  0  0
    4.3068    0.9254   10.7995 C   0  0  0  0  0
    3.4063    0.4640    9.8352 C   0  0  0  0  0
    3.2877    1.0649    8.5590 C   0  0  0  0  0
    2.2749    0.5171    7.6209 C   0  0  0  0  0
    0.9714    0.2235    8.0744 C   0  0  0  0  0
    0.0077   -0.3404    7.2327 C   0  0  0  0  0
    0.3197   -0.6083    5.9056 C   0  0  0  0  0
    1.5947   -0.3194    5.4268 C   0  0  0  0  0
    2.5645    0.2258    6.2779 C   0  0  0  0  0
    4.4415    4.5423   -2.7000 H   0  0  0  0  0
    5.0417    3.5436   -4.0132 H   0  0  0  0  0
    3.6260    1.6583   -3.3588 H   0  0  0  0  0
    2.6642    3.1193   -3.5930 H   0  0  0  0  0
    4.5024    0.9222   -0.8462 H   0  0  0  0  0
    4.0607    1.8166    0.6013 H   0  0  0  0  0
    6.3198    2.3713   -0.2107 H   0  0  0  0  0
    7.8426    3.2630   -1.7051 H   0  0  0  0  0
    7.3963    3.4335   -3.3649 H   0  0  0  0  0
    7.4731    5.5157   -4.2776 H   0  0  0  0  0
    7.6962    7.9563   -4.0693 H   0  0  0  0  0
    7.4511    9.0390   -1.8490 H   0  0  0  0  0
    6.9104    7.6954    0.1285 H   0  0  0  0  0
    4.8395    3.9476    1.0252 H   0  0  0  0  0
    4.4855    4.8291   -0.4258 H   0  0  0  0  0
    8.5583    4.0662    3.2899 H   0  0  0  0  0
    7.8489    3.0769    5.4217 H   0  0  0  0  0
    3.8087    4.4179    4.6740 H   0  0  0  0  0
    4.5462    5.4694    2.6033 H   0  0  0  0  0
    6.1726    2.5075    6.8836 H   0  0  0  0  0
    5.6895    3.4781    9.0680 H   0  0  0  0  0
    5.8178    2.3801   11.2711 H   0  0  0  0  0
    4.3510    0.4432   11.7735 H   0  0  0  0  0
    2.7804   -0.3901   10.0940 H   0  0  0  0  0
    0.6879    0.4391    9.1030 H   0  0  0  0  0
   -0.9851   -0.5611    7.6159 H   0  0  0  0  0
   -0.4299   -1.0345    5.2445 H   0  0  0  0  0
    1.8375   -0.5157    4.3856 H   0  0  0  0  0
    3.5511    0.4228    5.8678 H   0  0  0  0  0
  1  2  1  0  0  0
  1  6  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  2  3  1  0  0  0
  2 41  1  0  0  0
  2 42  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4 43  1  0  0  0
  4 44  1  0  0  0
  5 15  1  0  0  0
  5  6  1  0  0  0
  5 45  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 46  1  0  0  0
  7 47  1  0  0  0
  8 13  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
  9 48  1  0  0  0
 10 11  2  0  0  0
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 28 29  1  0  0  0
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 32 33  1  0  0  0
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 33 38  1  0  0  0
 34 35  1  0  0  0
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 35 36  2  0  0  0
 35 64  1  0  0  0
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 37 66  1  0  0  0
 38 67  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL329903

>  <PubChem CID>
10414302

>  <Formula>
C32H29N3O2S

>  <Molecular Weight>
519.663000

>  <IUPAC Name>
N-[4-[(4aS)-1,2,4,4a,5,11-hexahydro-[1,4]thiazino[3,4-c][1,4]benzodiazepine-6-carbonyl]phenyl]-2-phenylbenzamide

>  <XlogP>
5.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1CSCC2N1CC3=CC=CC=C3N(C2)C(=O)C4=CC=C(C=C4)NC(=O)C5=CC=CC=C5C6=CC=CC=C6

>  <Isomeric SMILES>
C1CSC[C@H]2N1CC3=CC=CC=C3N(C2)C(=O)C4=CC=C(C=C4)NC(=O)C5=CC=CC=C5C6=CC=CC=C6

>  <InChI Std. ID>
InChI=1S/C32H29N3O2S/c36-31(29-12-6-5-11-28(29)23-8-2-1-3-9-23)33-26-16-14-24(15-17-26)32(37)35-21-27-22-38-19-18-34(27)20-25-10-4-7-13-30(25)35/h1-17,27H,18-22H2,(H,33,36)/t27-/m0/s1

>  <InChI Key>
BXOKIJAEZHPQKJ-MHZLTWQESA-N

