
 CHEMBL93603

 67 72  0  0  0  0  0  0  0  0999 V2000
    5.5102   11.1220    2.7581 C   0  0  0  0  0
    5.7045   11.5391    4.2268 C   0  0  0  0  0
    6.0091   10.4109    5.0604 O   0  0  0  0  0
    4.9500    9.4487    4.9817 C   0  0  0  0  0
    4.7766    8.9190    3.5411 C   0  0  0  0  0
    4.5033   10.0566    2.6402 N   0  0  0  0  0
    4.2124    9.6631    1.2648 C   0  0  0  0  0
    5.3256    9.0730    0.4233 C   0  0  0  0  0
    5.6197    9.6956   -0.8079 C   0  0  0  0  0
    6.4541    9.0868   -1.7455 C   0  0  0  0  0
    6.9954    7.8367   -1.4767 C   0  0  0  0  0
    6.7293    7.2125   -0.2577 C   0  0  0  0  0
    5.9178    7.8275    0.7113 C   0  0  0  0  0
    5.7649    7.2030    1.9874 N   0  0  0  0  0
    6.0063    8.0770    3.1493 C   0  0  0  0  0
    5.5452    5.8242    2.0782 C   0  0  0  0  0
    5.2772    5.0756    1.1362 O   0  0  0  0  0
    5.5377    5.1918    3.4083 C   0  0  0  0  0
    6.7139    4.7428    4.0117 C   0  0  0  0  0
    6.6533    4.0777    5.2431 C   0  0  0  0  0
    5.4232    3.8457    5.8692 C   0  0  0  0  0
    4.2507    4.3147    5.2595 C   0  0  0  0  0
    4.3026    4.9738    4.0272 C   0  0  0  0  0
    5.2869    3.1499    7.0912 N   0  0  0  0  0
    6.2820    2.4617    7.7701 C   0  0  0  0  0
    7.4454    2.3123    7.4269 O   0  0  0  0  0
    5.8221    1.8198    9.0301 C   0  0  0  0  0
    6.4281    2.0962   10.2827 C   0  0  0  0  0
    5.9421    1.3685   11.3916 C   0  0  0  0  0
    4.9373    0.4147   11.2560 C   0  0  0  0  0
    4.3607    0.1502   10.0258 C   0  0  0  0  0
    4.8030    0.8544    8.9071 C   0  0  0  0  0
    4.5264   -0.2656   12.3336 F   0  0  0  0  0
    7.5187    3.0820   10.4934 C   0  0  0  0  0
    8.6192    2.7696   11.3188 C   0  0  0  0  0
    9.6488    3.6871   11.5481 C   0  0  0  0  0
    9.6141    4.9373   10.9412 C   0  0  0  0  0
    8.5433    5.2730   10.1195 C   0  0  0  0  0
    7.5013    4.3623    9.9124 C   0  0  0  0  0
    8.2643    4.9972    3.2943 Cl  0  0  0  0  0
    6.4754   10.7989    2.3522 H   0  0  0  0  0
    5.1935   12.0032    2.1881 H   0  0  0  0  0
    4.8090   12.0391    4.6161 H   0  0  0  0  0
    6.5376   12.2444    4.3066 H   0  0  0  0  0
    4.0204    9.9047    5.3459 H   0  0  0  0  0
    5.1925    8.6291    5.6671 H   0  0  0  0  0
    3.8946    8.2649    3.5490 H   0  0  0  0  0
    3.3758    8.9510    1.2580 H   0  0  0  0  0
    3.8065   10.5476    0.7551 H   0  0  0  0  0
    5.1629   10.6496   -1.0643 H   0  0  0  0  0
    6.6563    9.5745   -2.6956 H   0  0  0  0  0
    7.6291    7.3440   -2.2095 H   0  0  0  0  0
    7.1899    6.2467   -0.0609 H   0  0  0  0  0
    6.3035    7.4677    4.0062 H   0  0  0  0  0
    6.8865    8.6974    2.9376 H   0  0  0  0  0
    7.5846    3.7502    5.6957 H   0  0  0  0  0
    3.2781    4.1423    5.7145 H   0  0  0  0  0
    3.3839    5.2916    3.5383 H   0  0  0  0  0
    4.3552    3.1179    7.4877 H   0  0  0  0  0
    6.3468    1.5362   12.3878 H   0  0  0  0  0
    3.5915   -0.6105    9.9404 H   0  0  0  0  0
    4.3794    0.6181    7.9316 H   0  0  0  0  0
    8.6940    1.7915   11.7887 H   0  0  0  0  0
   10.4815    3.4173   12.1923 H   0  0  0  0  0
   10.4226    5.6453   11.1031 H   0  0  0  0  0
    8.5182    6.2446    9.6328 H   0  0  0  0  0
    6.6771    4.6747    9.2761 H   0  0  0  0  0
  1  2  1  0  0  0
  1  6  1  0  0  0
  1 41  1  0  0  0
  1 42  1  0  0  0
  2  3  1  0  0  0
  2 43  1  0  0  0
  2 44  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4 45  1  0  0  0
  4 46  1  0  0  0
  5 15  1  0  0  0
  5  6  1  0  0  0
  5 47  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 48  1  0  0  0
  7 49  1  0  0  0
  8 13  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
  9 50  1  0  0  0
 10 11  2  0  0  0
 10 51  1  0  0  0
 11 12  1  0  0  0
 11 52  1  0  0  0
 12 13  2  0  0  0
 12 53  1  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
 14 16  1  0  0  0
 15 54  1  0  0  0
 15 55  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 40  1  0  0  0
 20 21  2  0  0  0
 20 56  1  0  0  0
 21 22  1  0  0  0
 21 24  1  0  0  0
 22 23  2  0  0  0
 22 57  1  0  0  0
 23 58  1  0  0  0
 24 25  1  0  0  0
 24 59  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 34  1  0  0  0
 29 30  2  0  0  0
 29 60  1  0  0  0
 30 31  1  0  0  0
 30 33  1  0  0  0
 31 32  2  0  0  0
 31 61  1  0  0  0
 32 62  1  0  0  0
 34 35  2  0  0  0
 34 39  1  0  0  0
 35 36  1  0  0  0
 35 63  1  0  0  0
 36 37  2  0  0  0
 36 64  1  0  0  0
 37 38  1  0  0  0
 37 65  1  0  0  0
 38 39  2  0  0  0
 38 66  1  0  0  0
 39 67  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL93603

>  <PubChem CID>
44325362

>  <Formula>
C32H27ClFN3O3

>  <Molecular Weight>
556.034000

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

>  <XlogP>
5.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1COCC2N1CC3=CC=CC=C3N(C2)C(=O)C4=C(C=C(C=C4)NC(=O)C5=C(C=C(C=C5)F)C6=CC=CC=C6)Cl

>  <Isomeric SMILES>
C1COC[C@H]2N1CC3=CC=CC=C3N(C2)C(=O)C4=C(C=C(C=C4)NC(=O)C5=C(C=C(C=C5)F)C6=CC=CC=C6)Cl

>  <InChI Std. ID>
InChI=1S/C32H27ClFN3O3/c33-29-17-24(35-31(38)26-12-10-23(34)16-28(26)21-6-2-1-3-7-21)11-13-27(29)32(39)37-19-25-20-40-15-14-36(25)18-22-8-4-5-9-30(22)37/h1-13,16-17,25H,14-15,18-20H2,(H,35,38)/t25-/m0/s1

>  <InChI Key>
BIZKRBBLYHMLOO-VWLOTQADSA-N

