
 CHEMBL327365

 67 72  0  0  0  0  0  0  0  0999 V2000
    5.3970    3.3712   -3.2255 C   0  0  0  0  0
    4.4848    2.1522   -3.3902 C   0  0  0  0  0
    3.8465    1.5864   -1.7866 S   0  0  0  0  0
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    6.3337    2.7086   -1.0113 C   0  0  0  0  0
    6.5955    3.1177   -2.4079 N   0  0  0  0  0
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    6.6230    4.9538    0.2424 N   0  0  0  0  0
    5.7646    3.7794   -0.0389 C   0  0  0  0  0
    7.1855    5.2988    1.4850 C   0  0  0  0  0
    8.0615    6.1629    1.5992 O   0  0  0  0  0
    6.7738    4.6512    2.7640 C   0  0  0  0  0
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    7.4067    4.0159    5.0346 C   0  0  0  0  0
    6.0773    3.7238    5.3523 C   0  0  0  0  0
    5.1015    3.9004    4.3666 C   0  0  0  0  0
    5.4424    4.3882    3.0931 C   0  0  0  0  0
    5.7976    3.3216    6.6782 N   0  0  0  0  0
    4.5538    3.0534    7.2284 C   0  0  0  0  0
    3.4807    3.0103    6.6418 O   0  0  0  0  0
    4.5733    2.8452    8.7073 C   0  0  0  0  0
    5.1469    3.8840    9.4708 C   0  0  0  0  0
    5.1511    3.8268   10.8619 C   0  0  0  0  0
    4.5858    2.7339   11.5032 C   0  0  0  0  0
    4.0139    1.7033   10.7521 C   0  0  0  0  0
    3.9733    1.7308    9.3374 C   0  0  0  0  0
    3.3194    0.6004    8.6312 C   0  0  0  0  0
    2.0786    0.0996    9.0779 C   0  0  0  0  0
    1.4647   -0.9974    8.4661 C   0  0  0  0  0
    2.0704   -1.6105    7.3756 C   0  0  0  0  0
    3.2893   -1.1305    6.9049 C   0  0  0  0  0
    3.9116   -0.0452    7.5336 C   0  0  0  0  0
    4.8082    4.2106   -2.8349 H   0  0  0  0  0
    5.7180    3.6592   -4.2358 H   0  0  0  0  0
    5.0220    1.3275   -3.8716 H   0  0  0  0  0
    3.6367    2.4088   -4.0337 H   0  0  0  0  0
    5.9937    0.5932   -1.4328 H   0  0  0  0  0
    5.2762    1.1298    0.0794 H   0  0  0  0  0
    7.3034    2.4044   -0.5913 H   0  0  0  0  0
    8.4367    4.0048   -1.8540 H   0  0  0  0  0
    7.9680    4.2368   -3.5006 H   0  0  0  0  0
    7.1849    6.3005   -4.1690 H   0  0  0  0  0
    6.5009    8.6065   -3.6402 H   0  0  0  0  0
    6.0056    9.2451   -1.2932 H   0  0  0  0  0
    6.1095    7.5659    0.4918 H   0  0  0  0  0
    5.5801    3.2535    0.8973 H   0  0  0  0  0
    4.7927    4.1569   -0.3801 H   0  0  0  0  0
    8.7878    4.7422    3.5480 H   0  0  0  0  0
    8.1937    3.9266    5.7802 H   0  0  0  0  0
    4.0534    3.7021    4.5661 H   0  0  0  0  0
    4.6401    4.5942    2.3896 H   0  0  0  0  0
    6.5924    3.2633    7.3030 H   0  0  0  0  0
    5.5565    4.7657    8.9816 H   0  0  0  0  0
    5.5776    4.6405   11.4433 H   0  0  0  0  0
    4.5757    2.6819   12.5894 H   0  0  0  0  0
    3.5862    0.8587   11.2921 H   0  0  0  0  0
    1.5682    0.5698    9.9170 H   0  0  0  0  0
    0.5123   -1.3641    8.8391 H   0  0  0  0  0
    1.5910   -2.4559    6.8893 H   0  0  0  0  0
    3.7597   -1.5992    6.0448 H   0  0  0  0  0
    4.8700    0.2896    7.1445 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
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  8 13  1  0  0  0
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 10 11  2  0  0  0
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 28 29  1  0  0  0
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 34 63  1  0  0  0
 35 36  2  0  0  0
 35 64  1  0  0  0
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 37 38  2  0  0  0
 37 66  1  0  0  0
 38 67  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL327365

>  <PubChem CID>
9849525

>  <Formula>
C32H29N3O2S

>  <Molecular Weight>
519.663000

>  <IUPAC Name>
N-[4-(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>
C1CSCC2N1CC3=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)

>  <InChI Key>
BXOKIJAEZHPQKJ-UHFFFAOYSA-N

