
 CHEMBL74170

 59 62  0  0  0  0  0  0  0  0999 V2000
    6.3610    1.3178   -3.2602 C   0  0  0  0  0
    6.0707    2.6465   -2.5795 C   0  0  0  0  0
    6.5430    2.6402   -1.1248 C   0  0  0  0  0
    6.3227    3.9738   -0.3991 C   0  0  0  0  0
    7.0752    5.1781   -0.9793 C   0  0  0  0  0
    8.5770    5.0395   -0.9186 C   0  0  0  0  0
    9.2923    4.5496   -2.0197 C   0  0  0  0  0
   10.6775    4.3844   -1.9547 C   0  0  0  0  0
   11.3681    4.7097   -0.7822 C   0  0  0  0  0
   10.6614    5.2264    0.3107 C   0  0  0  0  0
    9.2751    5.3818    0.2459 C   0  0  0  0  0
   12.8478    4.5757   -0.6709 C   0  0  0  0  0
   13.4615    5.2319    0.1645 O   0  0  0  0  0
   13.4515    3.7017   -1.5396 N   0  0  0  0  0
   14.8746    3.5022   -1.5427 C   0  0  0  0  0
   15.2597    2.1163   -0.9634 C   0  0  0  0  0
   14.4380    1.2663   -0.6089 O   0  0  0  0  0
   16.6043    1.8641   -0.7939 N   0  0  0  0  0
   17.6570    2.7370   -1.1219 C   0  0  0  0  0
   18.8073    2.6570   -0.3257 C   0  0  0  0  0
   19.8508    3.5711   -0.4935 C   0  0  0  0  0
   19.7575    4.5671   -1.4612 C   0  0  0  0  0
   18.6444    4.6195   -2.2993 C   0  0  0  0  0
   17.6112    3.6782   -2.1643 C   0  0  0  0  0
   16.5344    3.6457   -3.2033 C   0  0  0  0  0
   15.2737    3.5411   -2.9428 N   0  0  0  0  0
   16.9178    3.7270   -4.6577 C   0  0  0  0  0
   18.1587    3.2770   -5.1275 C   0  0  0  0  0
   18.4802    3.3922   -6.4821 C   0  0  0  0  0
   17.5585    3.9319   -7.3777 C   0  0  0  0  0
   16.3098    4.3524   -6.9243 C   0  0  0  0  0
   15.9896    4.2496   -5.5695 C   0  0  0  0  0
    6.0398    1.3501   -4.3067 H   0  0  0  0  0
    5.8317    0.4986   -2.7656 H   0  0  0  0  0
    7.4339    1.0953   -3.2432 H   0  0  0  0  0
    4.9948    2.8482   -2.6192 H   0  0  0  0  0
    6.5669    3.4380   -3.1480 H   0  0  0  0  0
    7.6006    2.3564   -1.0729 H   0  0  0  0  0
    5.9937    1.8615   -0.5804 H   0  0  0  0  0
    6.6083    3.8419    0.6527 H   0  0  0  0  0
    5.2498    4.2022   -0.4011 H   0  0  0  0  0
    6.7868    6.0760   -0.4162 H   0  0  0  0  0
    6.7588    5.3762   -2.0095 H   0  0  0  0  0
    8.7752    4.2905   -2.9404 H   0  0  0  0  0
   11.2000    4.0266   -2.8369 H   0  0  0  0  0
   11.1920    5.5089    1.2183 H   0  0  0  0  0
    8.7450    5.7764    1.1107 H   0  0  0  0  0
   12.9175    3.0080   -2.0390 H   0  0  0  0  0
   15.3478    4.2920   -0.9501 H   0  0  0  0  0
   16.7856    1.0590   -0.2089 H   0  0  0  0  0
   18.8847    1.9178    0.4686 H   0  0  0  0  0
   20.7251    3.5203    0.1514 H   0  0  0  0  0
   20.5589    5.2947   -1.5740 H   0  0  0  0  0
   18.5979    5.3890   -3.0668 H   0  0  0  0  0
   18.8862    2.8257   -4.4584 H   0  0  0  0  0
   19.4489    3.0533   -6.8407 H   0  0  0  0  0
   17.8089    4.0160   -8.4323 H   0  0  0  0  0
   15.5835    4.7599   -7.6226 H   0  0  0  0  0
   15.0117    4.5825   -5.2271 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 36  1  0  0  0
  2 37  1  0  0  0
  3  4  1  0  0  0
  3 38  1  0  0  0
  3 39  1  0  0  0
  4  5  1  0  0  0
  4 40  1  0  0  0
  4 41  1  0  0  0
  5  6  1  0  0  0
  5 42  1  0  0  0
  5 43  1  0  0  0
  6  7  2  0  0  0
  6 11  1  0  0  0
  7  8  1  0  0  0
  7 44  1  0  0  0
  8  9  2  0  0  0
  8 45  1  0  0  0
  9 10  1  0  0  0
  9 12  1  0  0  0
 10 11  2  0  0  0
 10 46  1  0  0  0
 11 47  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 14 15  1  0  0  0
 14 48  1  0  0  0
 15 26  1  0  0  0
 15 16  1  0  0  0
 15 49  1  0  0  0
 16 18  1  0  0  0
 16 17  2  0  0  0
 18 19  1  0  0  0
 18 50  1  0  0  0
 19 24  1  0  0  0
 19 20  2  0  0  0
 20 21  1  0  0  0
 20 51  1  0  0  0
 21 22  2  0  0  0
 21 52  1  0  0  0
 22 23  1  0  0  0
 22 53  1  0  0  0
 23 24  2  0  0  0
 23 54  1  0  0  0
 24 25  1  0  0  0
 25 26  2  0  0  0
 25 27  1  0  0  0
 27 28  2  0  0  0
 27 32  1  0  0  0
 28 29  1  0  0  0
 28 55  1  0  0  0
 29 30  2  0  0  0
 29 56  1  0  0  0
 30 31  1  0  0  0
 30 57  1  0  0  0
 31 32  2  0  0  0
 31 58  1  0  0  0
 32 59  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL74170

>  <PubChem CID>
14208263

>  <Formula>
C27H27N3O2

>  <Molecular Weight>
425.532000

>  <IUPAC Name>
N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)-4-pentylbenzamide

>  <XlogP>
5.9

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CCCCCC1=CC=C(C=C1)C(=O)NC2C(=O)NC3=CC=CC=C3C(=N2)C4=CC=CC=C4

>  <Isomeric SMILES>
CCCCCC1=CC=C(C=C1)C(=O)NC2C(=O)NC3=CC=CC=C3C(=N2)C4=CC=CC=C4

>  <InChI Std. ID>
InChI=1S/C27H27N3O2/c1-2-3-5-10-19-15-17-21(18-16-19)26(31)30-25-27(32)28-23-14-9-8-13-22(23)24(29-25)20-11-6-4-7-12-20/h4,6-9,11-18,25H,2-3,5,10H2,1H3,(H,28,32)(H,30,31)

>  <InChI Key>
BFUQXEBNBYWFLZ-UHFFFAOYSA-N

