
 CHEMBL92612

 50 53  0  0  0  0  0  0  0  0999 V2000
    2.5581    0.4261   -1.4459 C   0  0  0  0  0
    3.7139    0.2381   -0.5775 N   0  0  0  0  0
    4.3473   -0.9965   -0.6711 C   0  0  0  0  0
    3.8971   -1.9340   -1.3324 O   0  0  0  0  0
    5.6517   -1.1517    0.0807 C   0  0  0  0  0
    5.3704   -1.2714    1.4974 N   0  0  0  0  0
    5.0385   -0.0263    2.2479 C   0  0  0  0  0
    4.9639    1.2747    1.3496 C   0  0  0  0  0
    5.4503    2.4948    1.8987 C   0  0  0  0  0
    5.2773    3.7311    1.2767 C   0  0  0  0  0
    4.6027    3.8009    0.0749 C   0  0  0  0  0
    4.1046    2.6325   -0.4948 C   0  0  0  0  0
    4.2669    1.3641    0.1120 C   0  0  0  0  0
    6.2022    0.0845    3.3073 C   0  0  0  0  0
    6.0214    0.5389    4.6270 C   0  0  0  0  0
    7.1062    0.6848    5.5031 C   0  0  0  0  0
    8.3963    0.3672    5.0913 C   0  0  0  0  0
    8.6094   -0.0900    3.7986 C   0  0  0  0  0
    7.5311   -0.2158    2.9188 C   0  0  0  0  0
    3.5837   -0.1767    2.8878 C   0  0  0  0  0
    3.4911   -1.3627    3.8511 C   0  0  0  0  0
    3.3354   -1.3313    5.0623 O   0  0  0  0  0
    3.5339   -2.5611    3.2220 O   0  0  0  0  0
    3.1981    1.0347    3.5543 O   0  0  0  0  0
    1.8497    1.1708    3.7737 C   0  0  0  0  0
    1.5163    2.1880    4.5792 N   0  0  0  0  0
    0.2005    2.3817    4.7756 C   0  0  0  0  0
   -0.7752    1.6128    4.1856 C   0  0  0  0  0
   -0.3198    0.6016    3.3735 C   0  0  0  0  0
    0.9834    0.3544    3.1493 N   0  0  0  0  0
    1.9818   -0.5014   -1.5223 H   0  0  0  0  0
    2.9064    0.6935   -2.4493 H   0  0  0  0  0
    1.8891    1.1954   -1.0493 H   0  0  0  0  0
    6.3659   -0.3611   -0.1713 H   0  0  0  0  0
    6.1192   -2.0840   -0.2579 H   0  0  0  0  0
    4.6810   -2.0083    1.6693 H   0  0  0  0  0
    5.9491    2.5211    2.8650 H   0  0  0  0  0
    5.6553    4.6341    1.7495 H   0  0  0  0  0
    4.4610    4.7569   -0.4203 H   0  0  0  0  0
    3.6081    2.7352   -1.4568 H   0  0  0  0  0
    5.0457    0.8252    5.0092 H   0  0  0  0  0
    6.9359    1.0566    6.5108 H   0  0  0  0  0
    9.2331    0.4804    5.7750 H   0  0  0  0  0
    9.6115   -0.3441    3.4652 H   0  0  0  0  0
    7.7454   -0.5605    1.9100 H   0  0  0  0  0
    2.8869   -0.3751    2.0618 H   0  0  0  0  0
    3.4392   -3.2057    3.9573 H   0  0  0  0  0
   -0.0540    3.2030    5.4386 H   0  0  0  0  0
   -1.8278    1.7939    4.3488 H   0  0  0  0  0
   -1.0130   -0.0585    2.8584 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  3  1  0  0  0
  2 13  1  0  0  0
  3  5  1  0  0  0
  3  4  2  0  0  0
  5  6  1  0  0  0
  5 34  1  0  0  0
  5 35  1  0  0  0
  6  7  1  0  0  0
  6 36  1  0  0  0
  7  8  1  0  0  0
  7 20  1  0  0  0
  7 14  1  0  0  0
  8 13  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
  9 37  1  0  0  0
 10 11  2  0  0  0
 10 38  1  0  0  0
 11 12  1  0  0  0
 11 39  1  0  0  0
 12 13  2  0  0  0
 12 40  1  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 41  1  0  0  0
 16 17  2  0  0  0
 16 42  1  0  0  0
 17 18  1  0  0  0
 17 43  1  0  0  0
 18 19  2  0  0  0
 18 44  1  0  0  0
 19 45  1  0  0  0
 20 24  1  0  0  0
 20 21  1  0  0  0
 20 46  1  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 23 47  1  0  0  0
 24 25  1  0  0  0
 25 26  2  0  0  0
 25 30  1  0  0  0
 26 27  1  0  0  0
 27 28  2  0  0  0
 27 48  1  0  0  0
 28 29  1  0  0  0
 28 49  1  0  0  0
 29 30  2  0  0  0
 29 50  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL92612

>  <PubChem CID>
11452452

>  <Formula>
C22H20N4O4

>  <Molecular Weight>
404.426000

>  <IUPAC Name>
(2S)-2-[(5S)-1-methyl-2-oxo-5-phenyl-3,4-dihydro-1,4-benzodiazepin-5-yl]-2-pyrimidin-2-yloxyacetic acid

>  <XlogP>
-0.4

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CN1C(=O)CNC(C2=CC=CC=C21)(C3=CC=CC=C3)C(C(=O)O)OC4=NC=CC=N4

>  <Isomeric SMILES>
CN1C(=O)CN[C@](C2=CC=CC=C21)(C3=CC=CC=C3)[C@@H](C(=O)O)OC4=NC=CC=N4

>  <InChI Std. ID>
InChI=1S/C22H20N4O4/c1-26-17-11-6-5-10-16(17)22(25-14-18(26)27,15-8-3-2-4-9-15)19(20(28)29)30-21-23-12-7-13-24-21/h2-13,19,25H,14H2,1H3,(H,28,29)/t19-,22+/m1/s1

>  <InChI Key>
AJPNEAQSWFQACP-KNQAVFIVSA-N

