
 CHEMBL136412

 52 55  0  0  0  0  0  0  0  0999 V2000
    1.3111    0.5923   -0.5400 C   0  0  0  0  0
    2.7555    0.5282   -0.3678 N   0  0  0  0  0
    3.5510    1.6894   -0.6436 C   0  0  0  0  0
    3.0432    2.6852   -1.5007 C   0  0  0  0  0
    3.7979    3.8102   -1.8499 C   0  0  0  0  0
    5.0850    3.9665   -1.3552 C   0  0  0  0  0
    5.6032    3.0152   -0.4824 C   0  0  0  0  0
    4.8329    1.9020   -0.0913 C   0  0  0  0  0
    5.4203    1.0178    0.9653 C   0  0  0  0  0
    5.4675   -0.2719    0.8848 N   0  0  0  0  0
    4.8337   -0.8816   -0.2741 C   0  0  0  0  0
    3.2970   -0.7341   -0.0805 C   0  0  0  0  0
    2.5972   -1.6845    0.2898 O   0  0  0  0  0
    5.2154   -2.2713   -0.2547 N   0  0  0  0  0
    4.9250   -3.0374   -1.3599 C   0  0  0  0  0
    4.4409   -2.5663   -2.3815 O   0  0  0  0  0
    5.3049   -4.3468   -1.1606 N   0  0  0  0  0
    5.0708   -5.4221   -2.0392 C   0  0  0  0  0
    4.0647   -5.4054   -3.0092 C   0  0  0  0  0
    3.8870   -6.4923   -3.8688 C   0  0  0  0  0
    4.7202   -7.6040   -3.7675 C   0  0  0  0  0
    5.7140   -7.6409   -2.7840 C   0  0  0  0  0
    5.8779   -6.5569   -1.9106 C   0  0  0  0  0
    6.5874   -8.8346   -2.7162 C   0  0  0  0  0
    6.6860   -9.6979   -3.5684 O   0  0  0  0  0
    7.2728   -8.9100   -1.5617 O   0  0  0  0  0
    6.0032    1.6493    2.2000 C   0  0  0  0  0
    5.5341    2.8740    2.6948 C   0  0  0  0  0
    6.1057    3.4355    3.8395 C   0  0  0  0  0
    7.1311    2.7688    4.5085 C   0  0  0  0  0
    7.5831    1.5366    4.0397 C   0  0  0  0  0
    7.0205    0.9767    2.8908 C   0  0  0  0  0
    0.9205    1.5270   -0.1260 H   0  0  0  0  0
    0.8046   -0.2334   -0.0309 H   0  0  0  0  0
    1.0777    0.5174   -1.6073 H   0  0  0  0  0
    2.0601    2.5924   -1.9551 H   0  0  0  0  0
    3.3817    4.5524   -2.5274 H   0  0  0  0  0
    5.6811    4.8301   -1.6408 H   0  0  0  0  0
    6.6106    3.1559   -0.0944 H   0  0  0  0  0
    5.1591   -0.4534   -1.2298 H   0  0  0  0  0
    5.0321   -2.7125    0.6329 H   0  0  0  0  0
    6.0053   -4.4698   -0.4444 H   0  0  0  0  0
    3.3923   -4.5559   -3.1065 H   0  0  0  0  0
    3.1002   -6.4646   -4.6190 H   0  0  0  0  0
    4.5895   -8.4402   -4.4515 H   0  0  0  0  0
    6.6596   -6.5880   -1.1564 H   0  0  0  0  0
    7.7677   -9.7528   -1.6424 H   0  0  0  0  0
    4.7169    3.4024    2.2113 H   0  0  0  0  0
    5.7448    4.3900    4.2147 H   0  0  0  0  0
    7.5711    3.2045    5.4023 H   0  0  0  0  0
    8.3717    1.0079    4.5695 H   0  0  0  0  0
    7.3800    0.0129    2.5371 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  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 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  9  1  0  0  0
  9 10  2  0  0  0
  9 27  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 14  1  0  0  0
 11 40  1  0  0  0
 12 13  2  0  0  0
 14 15  1  0  0  0
 14 41  1  0  0  0
 15 17  1  0  0  0
 15 16  2  0  0  0
 17 18  1  0  0  0
 17 42  1  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 43  1  0  0  0
 20 21  2  0  0  0
 20 44  1  0  0  0
 21 22  1  0  0  0
 21 45  1  0  0  0
 22 23  2  0  0  0
 22 24  1  0  0  0
 23 46  1  0  0  0
 24 26  1  0  0  0
 24 25  2  0  0  0
 26 47  1  0  0  0
 27 28  2  0  0  0
 27 32  1  0  0  0
 28 29  1  0  0  0
 28 48  1  0  0  0
 29 30  2  0  0  0
 29 49  1  0  0  0
 30 31  1  0  0  0
 30 50  1  0  0  0
 31 32  2  0  0  0
 31 51  1  0  0  0
 32 52  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL136412

>  <PubChem CID>
9823890

>  <Formula>
C24H20N4O4

>  <Molecular Weight>
428.448000

>  <IUPAC Name>
3-[(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)carbamoylamino]benzoic acid

>  <XlogP>
3.0

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
5

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

>  <Isomeric SMILES>
CN1C2=CC=CC=C2C(=NC(C1=O)NC(=O)NC3=CC=CC(=C3)C(=O)O)C4=CC=CC=C4

>  <InChI Std. ID>
InChI=1S/C24H20N4O4/c1-28-19-13-6-5-12-18(19)20(15-8-3-2-4-9-15)26-21(22(28)29)27-24(32)25-17-11-7-10-16(14-17)23(30)31/h2-14,21H,1H3,(H,30,31)(H2,25,27,32)

>  <InChI Key>
BQXGDXMVEHGGNW-UHFFFAOYSA-N

