
 CHEMBL163610

 55 59  0  0  0  0  0  0  0  0999 V2000
    0.2194   -0.2737   -0.3151 C   0  0  0  0  0
    1.6228   -0.1020    0.0278 N   0  0  0  0  0
    2.1712    1.2194    0.0867 C   0  0  0  0  0
    1.6283    2.2370   -0.7159 C   0  0  0  0  0
    2.2145    3.5069   -0.7727 C   0  0  0  0  0
    3.3548    3.7877   -0.0281 C   0  0  0  0  0
    3.8804    2.8145    0.8151 C   0  0  0  0  0
    3.2681    1.5527    0.9038 C   0  0  0  0  0
    3.7620    0.6159    1.9568 C   0  0  0  0  0
    4.1037   -0.6088    1.7209 N   0  0  0  0  0
    3.9384   -1.0582    0.3410 C   0  0  0  0  0
    2.4129   -1.2629    0.1079 C   0  0  0  0  0
    1.9348   -2.3980   -0.0165 O   0  0  0  0  0
    4.6297   -2.3190    0.2132 N   0  0  0  0  0
    5.5997   -2.4938   -0.7403 C   0  0  0  0  0
    5.9825   -1.5787   -1.4602 O   0  0  0  0  0
    6.0960   -3.7791   -0.7379 N   0  0  0  0  0
    7.2217   -4.2577   -1.4401 C   0  0  0  0  0
    8.1002   -3.4321   -2.1466 C   0  0  0  0  0
    9.2285   -3.9603   -2.7857 C   0  0  0  0  0
    9.4903   -5.3308   -2.7270 C   0  0  0  0  0
    8.6166   -6.1646   -2.0213 C   0  0  0  0  0
    7.4902   -5.6300   -1.3828 C   0  0  0  0  0
   10.6812   -5.9165   -3.3648 C   0  0  0  0  0
   11.1642   -7.0873   -3.1096 N   0  0  0  0  0
   12.3079   -7.2122   -3.9614 O   0  0  0  0  0
   12.3771   -6.0479   -4.6818 C   0  0  0  0  0
   13.2106   -5.7850   -5.5349 O   0  0  0  0  0
   11.3714   -5.2480   -4.2989 N   0  0  0  0  0
    3.8418    1.1194    3.3690 C   0  0  0  0  0
    4.7538    0.5348    4.2551 C   0  0  0  0  0
    4.8415    0.9895    5.5731 C   0  0  0  0  0
    4.0163    2.0241    6.0135 C   0  0  0  0  0
    3.0927    2.5982    5.1427 C   0  0  0  0  0
    2.9976    2.1421    3.8268 C   0  0  0  0  0
   -0.3848    0.5061    0.1600 H   0  0  0  0  0
   -0.1534   -1.2401    0.0382 H   0  0  0  0  0
    0.1071   -0.2376   -1.4027 H   0  0  0  0  0
    0.7708    2.0527   -1.3578 H   0  0  0  0  0
    1.7913    4.2697   -1.4229 H   0  0  0  0  0
    3.8260    4.7655   -0.0942 H   0  0  0  0  0
    4.7594    3.0465    1.4137 H   0  0  0  0  0
    4.3365   -0.3512   -0.3942 H   0  0  0  0  0
    4.1145   -3.1130    0.5585 H   0  0  0  0  0
    5.5834   -4.4472   -0.1829 H   0  0  0  0  0
    7.9526   -2.3573   -2.1966 H   0  0  0  0  0
    9.8956   -3.2690   -3.2906 H   0  0  0  0  0
    8.8057   -7.2349   -1.9600 H   0  0  0  0  0
    6.8312   -6.3040   -0.8410 H   0  0  0  0  0
   11.1963   -4.3521   -4.7161 H   0  0  0  0  0
    5.4000   -0.2751    3.9232 H   0  0  0  0  0
    5.5525    0.5329    6.2570 H   0  0  0  0  0
    4.0865    2.3766    7.0396 H   0  0  0  0  0
    2.4405    3.3961    5.4890 H   0  0  0  0  0
    2.2493    2.5900    3.1787 H   0  0  0  0  0
  1  2  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  2  3  1  0  0  0
  2 12  1  0  0  0
  3  8  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  4 39  1  0  0  0
  5  6  2  0  0  0
  5 40  1  0  0  0
  6  7  1  0  0  0
  6 41  1  0  0  0
  7  8  2  0  0  0
  7 42  1  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
  9 30  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 14  1  0  0  0
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 12 13  2  0  0  0
 14 15  1  0  0  0
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 15 17  1  0  0  0
 15 16  2  0  0  0
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 20 21  2  0  0  0
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 29 50  1  0  0  0
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 31 32  1  0  0  0
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 35 55  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL163610

>  <PubChem CID>
136055866

>  <Formula>
C25H20N6O4

>  <Molecular Weight>
468.473000

>  <IUPAC Name>
1-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]urea

>  <XlogP>
2.9

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CN1C2=CC=CC=C2C(=NC(C1=O)NC(=O)NC3=CC=C(C=C3)C4=NOC(=O)N4)C5=CC=CC=C5

>  <Isomeric SMILES>
CN1C2=CC=CC=C2C(=N[C@H](C1=O)NC(=O)NC3=CC=C(C=C3)C4=NOC(=O)N4)C5=CC=CC=C5

>  <InChI Std. ID>
InChI=1S/C25H20N6O4/c1-31-19-10-6-5-9-18(19)20(15-7-3-2-4-8-15)27-22(23(31)32)28-24(33)26-17-13-11-16(12-14-17)21-29-25(34)35-30-21/h2-14,22H,1H3,(H2,26,28,33)(H,29,30,34)/t22-/m0/s1

>  <InChI Key>
BNQCFNRZSLYOSO-QFIPXVFZSA-N

