
 CHEMBL137208

 55 58  0  0  0  0  0  0  0  0999 V2000
    1.3884    1.5934   -1.7045 C   0  0  0  0  0
    1.8205    2.9450   -1.1315 C   0  0  0  0  0
    0.7552    3.5553   -0.2375 C   0  0  0  0  0
    0.2377    4.8238   -0.5428 C   0  0  0  0  0
   -0.7146    5.4240    0.2829 C   0  0  0  0  0
   -1.1575    4.7680    1.4289 C   0  0  0  0  0
   -0.6530    3.5094    1.7481 C   0  0  0  0  0
    0.2950    2.9050    0.9200 C   0  0  0  0  0
    3.0610    2.8230   -0.3900 N   0  0  0  0  0
    4.2922    2.9885   -0.9595 C   0  0  0  0  0
    4.4834    3.2735   -2.1336 O   0  0  0  0  0
    5.2834    2.7703   -0.0447 N   0  0  0  0  0
    6.6583    3.0464   -0.3771 C   0  0  0  0  0
    6.9932    4.5385   -0.0815 C   0  0  0  0  0
    6.1836    5.2770    0.4941 O   0  0  0  0  0
    8.2475    5.0033   -0.5091 N   0  0  0  0  0
    9.2424    4.1718   -1.1200 C   0  0  0  0  0
   10.1095    4.7264   -2.0813 C   0  0  0  0  0
   11.0590    3.9469   -2.7510 C   0  0  0  0  0
   11.1618    2.5891   -2.4808 C   0  0  0  0  0
   10.3427    2.0201   -1.5112 C   0  0  0  0  0
    9.4155    2.8094   -0.8036 C   0  0  0  0  0
    8.7103    2.1591    0.3407 C   0  0  0  0  0
    7.4390    2.2387    0.5459 N   0  0  0  0  0
    9.5111    1.3590    1.3257 C   0  0  0  0  0
    8.9029    0.2756    1.9730 C   0  0  0  0  0
    9.6226   -0.4875    2.8939 C   0  0  0  0  0
   10.9499   -0.1688    3.1772 C   0  0  0  0  0
   11.5558    0.9199    2.5512 C   0  0  0  0  0
   10.8373    1.6897    1.6336 C   0  0  0  0  0
    8.4746    6.4411   -0.4371 C   0  0  0  0  0
    2.1457    1.2045   -2.3938 H   0  0  0  0  0
    0.4444    1.6840   -2.2536 H   0  0  0  0  0
    1.2493    0.8410   -0.9202 H   0  0  0  0  0
    2.0011    3.6145   -1.9817 H   0  0  0  0  0
    0.5840    5.3600   -1.4243 H   0  0  0  0  0
   -1.1022    6.4086    0.0350 H   0  0  0  0  0
   -1.8912    5.2409    2.0762 H   0  0  0  0  0
   -0.9927    3.0010    2.6465 H   0  0  0  0  0
    0.6807    1.9258    1.1937 H   0  0  0  0  0
    3.0353    2.3657    0.5072 H   0  0  0  0  0
    5.0566    3.0224    0.9034 H   0  0  0  0  0
    6.8282    2.8038   -1.4322 H   0  0  0  0  0
   10.0413    5.7733   -2.3658 H   0  0  0  0  0
   11.7034    4.4025   -3.4995 H   0  0  0  0  0
   11.8856    1.9769   -3.0136 H   0  0  0  0  0
   10.4446    0.9581   -1.2957 H   0  0  0  0  0
    7.8661    0.0221    1.7618 H   0  0  0  0  0
    9.1448   -1.3272    3.3920 H   0  0  0  0  0
   11.5092   -0.7638    3.8951 H   0  0  0  0  0
   12.5866    1.1748    2.7844 H   0  0  0  0  0
   11.3234    2.5489    1.1799 H   0  0  0  0  0
    9.5154    6.6468   -0.1661 H   0  0  0  0  0
    7.8403    6.9117    0.3201 H   0  0  0  0  0
    8.2347    6.8901   -1.4060 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  9  1  0  0  0
  2  3  1  0  0  0
  2 35  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 36  1  0  0  0
  5  6  2  0  0  0
  5 37  1  0  0  0
  6  7  1  0  0  0
  6 38  1  0  0  0
  7  8  2  0  0  0
  7 39  1  0  0  0
  8 40  1  0  0  0
  9 10  1  0  0  0
  9 41  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 13  1  0  0  0
 12 42  1  0  0  0
 13 24  1  0  0  0
 13 14  1  0  0  0
 13 43  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 16 17  1  0  0  0
 16 31  1  0  0  0
 17 22  1  0  0  0
 17 18  2  0  0  0
 18 19  1  0  0  0
 18 44  1  0  0  0
 19 20  2  0  0  0
 19 45  1  0  0  0
 20 21  1  0  0  0
 20 46  1  0  0  0
 21 22  2  0  0  0
 21 47  1  0  0  0
 22 23  1  0  0  0
 23 24  2  0  0  0
 23 25  1  0  0  0
 25 26  2  0  0  0
 25 30  1  0  0  0
 26 27  1  0  0  0
 26 48  1  0  0  0
 27 28  2  0  0  0
 27 49  1  0  0  0
 28 29  1  0  0  0
 28 50  1  0  0  0
 29 30  2  0  0  0
 29 51  1  0  0  0
 30 52  1  0  0  0
 31 53  1  0  0  0
 31 54  1  0  0  0
 31 55  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL137208

>  <PubChem CID>
10364355

>  <Formula>
C25H24N4O2

>  <Molecular Weight>
412.493000

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

>  <XlogP>
3.8

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC(C1=CC=CC=C1)NC(=O)NC2C(=O)N(C3=CC=CC=C3C(=N2)C4=CC=CC=C4)C

>  <Isomeric SMILES>
C[C@@H](C1=CC=CC=C1)NC(=O)NC2C(=O)N(C3=CC=CC=C3C(=N2)C4=CC=CC=C4)C

>  <InChI Std. ID>
InChI=1S/C25H24N4O2/c1-17(18-11-5-3-6-12-18)26-25(31)28-23-24(30)29(2)21-16-10-9-15-20(21)22(27-23)19-13-7-4-8-14-19/h3-17,23H,1-2H3,(H2,26,28,31)/t17-,23?/m0/s1

>  <InChI Key>
AMJHJWQKGLQESV-NVHKAFQKSA-N

