
 CHEMBL96731

 67 72  0  0  0  0  0  0  0  0999 V2000
   12.5261    6.3288    1.1815 C   0  0  0  0  0
   12.9150    7.2334    0.0059 C   0  0  0  0  0
   11.5540    8.3289   -0.4924 S   0  0  0  0  0
   10.2884    7.0320   -0.6843 C   0  0  0  0  0
   10.1238    6.1280    0.5602 C   0  0  0  0  0
   11.3907    5.4332    0.9013 N   0  0  0  0  0
   11.2066    4.4173    1.9456 C   0  0  0  0  0
   11.0447    4.9258    3.3632 C   0  0  0  0  0
   11.9941    4.5526    4.3319 C   0  0  0  0  0
   11.8406    4.9243    5.6678 C   0  0  0  0  0
   10.7441    5.6872    6.0532 C   0  0  0  0  0
    9.7980    6.0738    5.1055 C   0  0  0  0  0
    9.9280    5.6812    3.7645 C   0  0  0  0  0
    8.9506    6.0581    2.8053 N   0  0  0  0  0
    9.4559    6.9110    1.7139 C   0  0  0  0  0
    7.5609    5.9212    2.9597 C   0  0  0  0  0
    6.7478    6.4095    2.1756 O   0  0  0  0  0
    7.0082    5.1822    4.1298 C   0  0  0  0  0
    6.0148    5.8242    4.8745 C   0  0  0  0  0
    5.6073    5.2834    6.0949 C   0  0  0  0  0
    6.1750    4.0963    6.5812 C   0  0  0  0  0
    7.0827    3.4014    5.7816 C   0  0  0  0  0
    7.4912    3.9378    4.5501 C   0  0  0  0  0
    5.8093    3.7171    7.8861 N   0  0  0  0  0
    6.2093    2.6122    8.6287 C   0  0  0  0  0
    6.9352    1.7026    8.2610 O   0  0  0  0  0
    5.6196    2.6260   10.0072 C   0  0  0  0  0
    4.2146    2.8053   10.0395 C   0  0  0  0  0
    3.5353    3.0000   11.2363 C   0  0  0  0  0
    4.2524    3.0322   12.4188 C   0  0  0  0  0
    5.6325    2.8077   12.4004 C   0  0  0  0  0
    6.3605    2.5418   11.2098 C   0  0  0  0  0
    7.7994    2.1662   11.3548 C   0  0  0  0  0
    8.2016    1.3562   12.4458 C   0  0  0  0  0
    9.5323    0.9800   12.6535 C   0  0  0  0  0
   10.5076    1.3784   11.7521 C   0  0  0  0  0
   10.1482    2.1640   10.6609 C   0  0  0  0  0
    8.8159    2.5679   10.4761 C   0  0  0  0  0
   12.3463    6.9490    2.0683 H   0  0  0  0  0
   13.4079    5.7153    1.4089 H   0  0  0  0  0
   13.2191    6.6333   -0.8588 H   0  0  0  0  0
   13.7705    7.8560    0.2879 H   0  0  0  0  0
   10.5642    6.4241   -1.5537 H   0  0  0  0  0
    9.3391    7.5202   -0.9301 H   0  0  0  0  0
    9.4110    5.3496    0.2516 H   0  0  0  0  0
   10.3520    3.7705    1.7044 H   0  0  0  0  0
   12.0706    3.7409    1.9011 H   0  0  0  0  0
   12.8547    3.9477    4.0530 H   0  0  0  0  0
   12.5748    4.6143    6.4068 H   0  0  0  0  0
   10.6219    5.9810    7.0929 H   0  0  0  0  0
    8.9662    6.6957    5.4251 H   0  0  0  0  0
    8.6222    7.4970    1.3078 H   0  0  0  0  0
   10.1379    7.6516    2.1509 H   0  0  0  0  0
    5.5963    6.7686    4.5308 H   0  0  0  0  0
    4.8634    5.8256    6.6728 H   0  0  0  0  0
    7.5243    2.4655    6.1100 H   0  0  0  0  0
    8.2315    3.4055    3.9578 H   0  0  0  0  0
    5.2116    4.3800    8.3650 H   0  0  0  0  0
    3.6401    2.7899    9.1142 H   0  0  0  0  0
    2.4572    3.1384   11.2414 H   0  0  0  0  0
    3.7443    3.2095   13.3636 H   0  0  0  0  0
    6.1493    2.8386   13.3597 H   0  0  0  0  0
    7.4659    0.9879   13.1588 H   0  0  0  0  0
    9.7941    0.3650   13.5121 H   0  0  0  0  0
   11.5390    1.0685   11.8942 H   0  0  0  0  0
   10.9055    2.4608    9.9420 H   0  0  0  0  0
    8.5977    3.1923    9.6140 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
 10 49  1  0  0  0
 11 12  1  0  0  0
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 12 51  1  0  0  0
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 14 16  1  0  0  0
 15 52  1  0  0  0
 15 53  1  0  0  0
 16 18  1  0  0  0
 16 17  2  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 54  1  0  0  0
 20 21  2  0  0  0
 20 55  1  0  0  0
 21 22  1  0  0  0
 21 24  1  0  0  0
 22 23  2  0  0  0
 22 56  1  0  0  0
 23 57  1  0  0  0
 24 25  1  0  0  0
 24 58  1  0  0  0
 25 27  1  0  0  0
 25 26  2  0  0  0
 27 28  2  0  0  0
 27 32  1  0  0  0
 28 29  1  0  0  0
 28 59  1  0  0  0
 29 30  2  0  0  0
 29 60  1  0  0  0
 30 31  1  0  0  0
 30 61  1  0  0  0
 31 32  2  0  0  0
 31 62  1  0  0  0
 32 33  1  0  0  0
 33 34  2  0  0  0
 33 38  1  0  0  0
 34 35  1  0  0  0
 34 63  1  0  0  0
 35 36  2  0  0  0
 35 64  1  0  0  0
 36 37  1  0  0  0
 36 65  1  0  0  0
 37 38  2  0  0  0
 37 66  1  0  0  0
 38 67  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL96731

>  <PubChem CID>
44325895

>  <Formula>
C32H29N3O2S

>  <Molecular Weight>
519.663000

>  <IUPAC Name>
N-[4-[(4aR)-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-/m1/s1

>  <InChI Key>
BXOKIJAEZHPQKJ-HHHXNRCGSA-N

