
 CHEMBL356631

 79 83  0  0  0  0  0  0  0  0999 V2000
   11.8914    3.3360   -1.0378 C   0  0  0  0  0
   10.6533    2.8776   -0.3251 C   0  0  0  0  0
    9.4479    3.5841   -0.4737 C   0  0  0  0  0
    8.2985    3.1871    0.2120 C   0  0  0  0  0
    8.3621    2.0672    1.0512 C   0  0  0  0  0
    9.5597    1.3709    1.2209 C   0  0  0  0  0
   10.7040    1.7796    0.5405 C   0  0  0  0  0
    7.0589    3.8481    0.1213 N   0  0  0  0  0
    6.7726    5.0521   -0.4898 C   0  0  0  0  0
    7.5593    5.7838   -1.0748 O   0  0  0  0  0
    5.4493    5.3651   -0.3268 N   0  0  0  0  0
    4.8749    6.6344   -0.7076 C   0  0  0  0  0
    3.3821    6.3839   -1.0208 C   0  0  0  0  0
    2.8650    5.2776   -0.8089 O   0  0  0  0  0
    2.6463    7.4341   -1.5764 N   0  0  0  0  0
    3.1373    8.7682   -1.7298 C   0  0  0  0  0
    2.6534    9.5540   -2.7941 C   0  0  0  0  0
    3.0919   10.8661   -2.9996 C   0  0  0  0  0
    4.0492   11.4183   -2.1614 C   0  0  0  0  0
    4.5528   10.6637   -1.1060 C   0  0  0  0  0
    4.0808    9.3586   -0.8590 C   0  0  0  0  0
    4.5628    8.6977    0.3947 C   0  0  0  0  0
    4.9267    7.4650    0.4779 N   0  0  0  0  0
    4.6495    9.4942    1.6652 C   0  0  0  0  0
    5.6570    9.1763    2.5871 C   0  0  0  0  0
    5.7709    9.8891    3.7809 C   0  0  0  0  0
    4.8764   10.9199    4.0624 C   0  0  0  0  0
    3.8602   11.2304    3.1581 C   0  0  0  0  0
    3.7379   10.5138    1.9648 C   0  0  0  0  0
    1.2815    7.0842   -1.9884 C   0  0  0  0  0
    1.3020    6.1384   -3.2011 C   0  0  0  0  0
    2.1892    6.2521   -4.0573 O   0  0  0  0  0
    0.1278    5.1318   -3.4057 C   0  0  0  0  0
    0.7263    3.8854   -4.0819 C   0  0  0  0  0
   -0.4085    4.6463   -2.0373 C   0  0  0  0  0
   -1.0263    5.8429   -4.2131 C   0  0  0  0  0
   -0.6311    6.4952   -5.5601 C   0  0  0  0  0
   -0.6670    5.5734   -6.7760 C   0  0  0  0  0
   -1.9947    4.8410   -6.8975 C   0  0  0  0  0
   -2.3446    4.0997   -5.6161 C   0  0  0  0  0
   -2.3266    5.0231   -4.4000 C   0  0  0  0  0
   11.6401    3.8480   -1.9725 H   0  0  0  0  0
   12.5284    2.4835   -1.2964 H   0  0  0  0  0
   12.4576    4.0216   -0.4001 H   0  0  0  0  0
    9.4284    4.4442   -1.1370 H   0  0  0  0  0
    7.4845    1.7313    1.5968 H   0  0  0  0  0
    9.6009    0.5145    1.8885 H   0  0  0  0  0
   11.6353    1.2375    0.6869 H   0  0  0  0  0
    6.3110    3.4714    0.6817 H   0  0  0  0  0
    4.7849    4.6606   -0.0454 H   0  0  0  0  0
    5.4118    7.0434   -1.5696 H   0  0  0  0  0
    1.9586    9.1467   -3.5252 H   0  0  0  0  0
    2.6999   11.4450   -3.8330 H   0  0  0  0  0
    4.4056   12.4322   -2.3273 H   0  0  0  0  0
    5.3095   11.1116   -0.4636 H   0  0  0  0  0
    6.3588    8.3708    2.3761 H   0  0  0  0  0
    6.5558    9.6356    4.4889 H   0  0  0  0  0
    4.9669   11.4758    4.9924 H   0  0  0  0  0
    3.1581   12.0281    3.3874 H   0  0  0  0  0
    2.9237   10.7570    1.2883 H   0  0  0  0  0
    0.6746    7.9621   -2.2265 H   0  0  0  0  0
    0.8148    6.6060   -1.1251 H   0  0  0  0  0
    1.1383    4.0983   -5.0692 H   0  0  0  0  0
   -0.0020    3.0758   -4.1719 H   0  0  0  0  0
    1.5589    3.4904   -3.4849 H   0  0  0  0  0
   -0.9962    5.4232   -1.5352 H   0  0  0  0  0
    0.4079    4.3569   -1.3667 H   0  0  0  0  0
   -1.0533    3.7668   -2.1378 H   0  0  0  0  0
   -1.3128    6.6912   -3.5711 H   0  0  0  0  0
    0.3419    6.9897   -5.5041 H   0  0  0  0  0
   -1.3493    7.3059   -5.7505 H   0  0  0  0  0
   -0.5019    6.1684   -7.6822 H   0  0  0  0  0
    0.1504    4.8495   -6.7391 H   0  0  0  0  0
   -2.7888    5.5607   -7.1312 H   0  0  0  0  0
   -1.9519    4.1342   -7.7341 H   0  0  0  0  0
   -3.3434    3.6586   -5.7180 H   0  0  0  0  0
   -1.6568    3.2618   -5.4779 H   0  0  0  0  0
   -3.1515    5.7393   -4.5234 H   0  0  0  0  0
   -2.5804    4.4501   -3.5043 H   0  0  0  0  0
  1  2  1  0  0  0
  1 42  1  0  0  0
  1 43  1  0  0  0
  1 44  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 45  1  0  0  0
  4  5  2  0  0  0
  4  8  1  0  0  0
  5  6  1  0  0  0
  5 46  1  0  0  0
  6  7  2  0  0  0
  6 47  1  0  0  0
  7 48  1  0  0  0
  8  9  1  0  0  0
  8 49  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 12  1  0  0  0
 11 50  1  0  0  0
 12 23  1  0  0  0
 12 13  1  0  0  0
 12 51  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 16  1  0  0  0
 15 30  1  0  0  0
 16 21  1  0  0  0
 16 17  2  0  0  0
 17 18  1  0  0  0
 17 52  1  0  0  0
 18 19  2  0  0  0
 18 53  1  0  0  0
 19 20  1  0  0  0
 19 54  1  0  0  0
 20 21  2  0  0  0
 20 55  1  0  0  0
 21 22  1  0  0  0
 22 23  2  0  0  0
 22 24  1  0  0  0
 24 25  2  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
 25 56  1  0  0  0
 26 27  2  0  0  0
 26 57  1  0  0  0
 27 28  1  0  0  0
 27 58  1  0  0  0
 28 29  2  0  0  0
 28 59  1  0  0  0
 29 60  1  0  0  0
 30 31  1  0  0  0
 30 61  1  0  0  0
 30 62  1  0  0  0
 31 33  1  0  0  0
 31 32  2  0  0  0
 33 36  1  0  0  0
 33 35  1  0  0  0
 33 34  1  0  0  0
 34 63  1  0  0  0
 34 64  1  0  0  0
 34 65  1  0  0  0
 35 66  1  0  0  0
 35 67  1  0  0  0
 35 68  1  0  0  0
 36 41  1  0  0  0
 36 37  1  0  0  0
 36 69  1  0  0  0
 37 38  1  0  0  0
 37 70  1  0  0  0
 37 71  1  0  0  0
 38 39  1  0  0  0
 38 72  1  0  0  0
 38 73  1  0  0  0
 39 40  1  0  0  0
 39 74  1  0  0  0
 39 75  1  0  0  0
 40 41  1  0  0  0
 40 76  1  0  0  0
 40 77  1  0  0  0
 41 78  1  0  0  0
 41 79  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL356631

>  <PubChem CID>
21842353

>  <Formula>
C34H38N4O3

>  <Molecular Weight>
550.703000

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

>  <XlogP>
7.100

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1=CC(=CC=C1)NC(=O)NC2C(=O)N(C3=CC=CC=C3C(=N2)C4=CC=CC=C4)CC(=O)C(C)(C)C5CCCCC5

>  <Isomeric SMILES>
CC1=CC(=CC=C1)NC(=O)NC2C(=O)N(C3=CC=CC=C3C(=N2)C4=CC=CC=C4)CC(=O)C(C)(C)C5CCCCC5

>  <InChI Std. ID>
InChI=1S/C34H38N4O3/c1-23-13-12-18-26(21-23)35-33(41)37-31-32(40)38(22-29(39)34(2,3)25-16-8-5-9-17-25)28-20-11-10-19-27(28)30(36-31)24-14-6-4-7-15-24/h4,6-7,10-15,18-21,25,31H,5,8-9,16-17,22H2,1-3H3,(H2,35,37,41)

>  <InChI Key>
CBAYBXDILWLZCQ-UHFFFAOYSA-N

