
 CHEMBL332685

 55 58  0  0  0  0  0  0  0  0999 V2000
    1.7478   -2.7960    6.6796 C   0  0  0  0  0
    2.5058   -1.8035    5.8407 C   0  0  0  0  0
    3.6373   -1.1776    6.3922 C   0  0  0  0  0
    4.3665   -0.2393    5.6604 C   0  0  0  0  0
    3.9678    0.1030    4.3722 C   0  0  0  0  0
    2.8438   -0.5014    3.8088 C   0  0  0  0  0
    2.1162   -1.4661    4.5276 C   0  0  0  0  0
    0.9295   -2.1073    3.8765 C   0  0  0  0  0
   -0.0923   -2.2743    4.5286 O   0  0  0  0  0
    1.1401   -2.4835    2.5587 N   0  0  0  0  0
    0.2391   -3.1505    1.7029 C   0  0  0  0  0
   -1.0837   -3.4442    2.0330 C   0  0  0  0  0
   -1.8983   -4.1642    1.1477 C   0  0  0  0  0
   -1.3929   -4.6418   -0.0636 C   0  0  0  0  0
   -0.0848   -4.2890   -0.4240 C   0  0  0  0  0
    0.7204   -3.5475    0.4495 C   0  0  0  0  0
   -2.1807   -5.4705   -1.0324 C   0  0  0  0  0
   -1.9396   -5.2887   -2.2290 O   0  0  0  0  0
   -3.1633   -6.3743   -0.5982 N   0  0  0  0  0
   -3.9709   -7.0722   -1.6004 C   0  0  0  0  0
   -5.4085   -6.5849   -1.6489 C   0  0  0  0  0
   -6.1890   -6.9995   -0.4102 C   0  0  0  0  0
   -5.7514   -6.3532    0.8287 N   0  0  0  0  0
   -4.5557   -6.8459    1.3856 C   0  0  0  0  0
   -4.6087   -7.2611    2.7270 C   0  0  0  0  0
   -3.4722   -7.7216    3.3939 C   0  0  0  0  0
   -2.2534   -7.7796    2.7275 C   0  0  0  0  0
   -2.1662   -7.3518    1.4033 C   0  0  0  0  0
   -3.3004   -6.8640    0.7320 C   0  0  0  0  0
   -5.8580   -4.8957    0.8868 C   0  0  0  0  0
    2.2846   -3.0268    7.6064 H   0  0  0  0  0
    1.6180   -3.7402    6.1410 H   0  0  0  0  0
    0.7719   -2.3892    6.9613 H   0  0  0  0  0
    3.9587   -1.4180    7.4042 H   0  0  0  0  0
    5.2393    0.2337    6.1044 H   0  0  0  0  0
    4.5248    0.8499    3.8120 H   0  0  0  0  0
    2.5274   -0.1921    2.8154 H   0  0  0  0  0
    2.0741   -2.3530    2.1928 H   0  0  0  0  0
   -1.5171   -3.1331    2.9792 H   0  0  0  0  0
   -2.9255   -4.3543    1.4423 H   0  0  0  0  0
    0.3175   -4.5982   -1.3870 H   0  0  0  0  0
    1.7322   -3.3041    0.1369 H   0  0  0  0  0
   -3.5291   -6.9370   -2.5937 H   0  0  0  0  0
   -3.9275   -8.1516   -1.4012 H   0  0  0  0  0
   -5.8953   -7.0349   -2.5228 H   0  0  0  0  0
   -5.4402   -5.4995   -1.7942 H   0  0  0  0  0
   -6.1639   -8.0910   -0.2901 H   0  0  0  0  0
   -7.2453   -6.7471   -0.5672 H   0  0  0  0  0
   -5.5564   -7.2158    3.2594 H   0  0  0  0  0
   -3.5430   -8.0327    4.4326 H   0  0  0  0  0
   -1.3689   -8.1482    3.2397 H   0  0  0  0  0
   -1.2070   -7.4100    0.8957 H   0  0  0  0  0
   -5.7375   -4.5334    1.9143 H   0  0  0  0  0
   -6.8510   -4.5790    0.5489 H   0  0  0  0  0
   -5.1139   -4.3996    0.2552 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  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 34  1  0  0  0
  4  5  2  0  0  0
  4 35  1  0  0  0
  5  6  1  0  0  0
  5 36  1  0  0  0
  6  7  2  0  0  0
  6 37  1  0  0  0
  7  8  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 11  1  0  0  0
 10 38  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 39  1  0  0  0
 13 14  2  0  0  0
 13 40  1  0  0  0
 14 15  1  0  0  0
 14 17  1  0  0  0
 15 16  2  0  0  0
 15 41  1  0  0  0
 16 42  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 20  1  0  0  0
 19 29  1  0  0  0
 20 21  1  0  0  0
 20 43  1  0  0  0
 20 44  1  0  0  0
 21 22  1  0  0  0
 21 45  1  0  0  0
 21 46  1  0  0  0
 22 23  1  0  0  0
 22 47  1  0  0  0
 22 48  1  0  0  0
 23 24  1  0  0  0
 23 30  1  0  0  0
 24 29  1  0  0  0
 24 25  2  0  0  0
 25 26  1  0  0  0
 25 49  1  0  0  0
 26 27  2  0  0  0
 26 50  1  0  0  0
 27 28  1  0  0  0
 27 51  1  0  0  0
 28 29  2  0  0  0
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 30 53  1  0  0  0
 30 54  1  0  0  0
 30 55  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL332685

>  <PubChem CID>
10524974

>  <Formula>
C25H25N3O2

>  <Molecular Weight>
399.494000

>  <IUPAC Name>
2-methyl-N-[4-(1-methyl-3,4-dihydro-2H-1,5-benzodiazepine-5-carbonyl)phenyl]benzamide

>  <XlogP>
4.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC1=CC=CC=C1C(=O)NC2=CC=C(C=C2)C(=O)N3CCCN(C4=CC=CC=C43)C

>  <Isomeric SMILES>
CC1=CC=CC=C1C(=O)NC2=CC=C(C=C2)C(=O)N3CCCN(C4=CC=CC=C43)C

>  <InChI Std. ID>
InChI=1S/C25H25N3O2/c1-18-8-3-4-9-21(18)24(29)26-20-14-12-19(13-15-20)25(30)28-17-7-16-27(2)22-10-5-6-11-23(22)28/h3-6,8-15H,7,16-17H2,1-2H3,(H,26,29)

>  <InChI Key>
BMDKDGWTPVFWDF-UHFFFAOYSA-N

