
 CHEMBL242784

 66 70  0  0  0  0  0  0  0  0999 V2000
    1.0619    1.6581   -4.2379 C   0  0  0  0  0
    2.3502    1.0229   -3.8074 C   0  0  0  0  0
    3.0869    1.5753   -2.7431 C   0  0  0  0  0
    4.2701    0.9808   -2.2393 C   0  0  0  0  0
    4.6937   -0.1986   -2.8705 C   0  0  0  0  0
    4.0031   -0.7148   -3.9835 C   0  0  0  0  0
    2.8307   -0.1187   -4.4374 C   0  0  0  0  0
    5.8431   -0.9844   -2.3599 C   0  0  0  0  0
    6.9787   -0.4615   -2.0302 N   0  0  0  0  0
    7.1062    0.9076   -2.0969 N   0  0  0  0  0
    6.4197    1.6324   -1.0968 C   0  0  0  0  0
    7.0612    2.2816   -0.2595 O   0  0  0  0  0
    5.0027    1.6193   -1.1663 N   0  0  0  0  0
    4.2524    2.4529   -0.2481 C   0  0  0  0  0
    4.7328    3.6999    0.1702 C   0  0  0  0  0
    4.0128    4.4960    1.0701 C   0  0  0  0  0
    2.7889    4.0798    1.6004 C   0  0  0  0  0
    2.2814    2.8576    1.1531 C   0  0  0  0  0
    3.0130    2.0437    0.2667 C   0  0  0  0  0
    2.1090    4.9653    2.4461 N   0  0  0  0  0
    0.8975    4.5242    3.1451 C   0  0  0  0  0
    0.3214    5.6516    4.0090 C   0  0  0  0  0
   -0.3251    6.7175    3.1888 C   0  0  0  0  0
   -1.6015    6.8025    2.8737 N   0  0  0  0  0
   -1.7201    7.9405    2.1176 C   0  0  0  0  0
   -0.5057    8.5662    1.9849 C   0  0  0  0  0
    0.3789    7.7708    2.6576 N   0  0  0  0  0
    8.5023    1.2965   -2.2624 C   0  0  0  0  0
    5.6689   -2.5096   -2.1904 C   0  0  0  0  0
    6.9466   -3.3062   -2.5056 C   0  0  0  0  0
    7.9542   -3.3768   -1.3588 C   0  0  0  0  0
    7.2988   -3.7749   -0.0432 C   0  0  0  0  0
    6.1391   -2.8494    0.3013 C   0  0  0  0  0
    5.0916   -2.8341   -0.8061 C   0  0  0  0  0
    1.2210    2.7110   -4.4904 H   0  0  0  0  0
    0.3244    1.5851   -3.4315 H   0  0  0  0  0
    0.6444    1.1595   -5.1189 H   0  0  0  0  0
    2.7226    2.5146   -2.3288 H   0  0  0  0  0
    4.3702   -1.5900   -4.5139 H   0  0  0  0  0
    2.3015   -0.5537   -5.2823 H   0  0  0  0  0
    5.6654    4.1028   -0.2157 H   0  0  0  0  0
    4.4265    5.4633    1.3460 H   0  0  0  0  0
    1.3180    2.4919    1.4935 H   0  0  0  0  0
    2.5942    1.0759   -0.0011 H   0  0  0  0  0
    2.7748    5.4348    3.0570 H   0  0  0  0  0
    1.1500    3.6812    3.8001 H   0  0  0  0  0
    0.1374    4.1914    2.4279 H   0  0  0  0  0
    1.1018    6.0887    4.6442 H   0  0  0  0  0
   -0.4358    5.2304    4.6811 H   0  0  0  0  0
   -2.6746    8.2470    1.7104 H   0  0  0  0  0
   -0.2003    9.4694    1.4773 H   0  0  0  0  0
    1.3750    7.9128    2.7403 H   0  0  0  0  0
    8.9132    0.7971   -3.1440 H   0  0  0  0  0
    9.0774    1.0170   -1.3719 H   0  0  0  0  0
    8.5643    2.3800   -2.4023 H   0  0  0  0  0
    4.9218   -2.8458   -2.9164 H   0  0  0  0  0
    7.4391   -2.9013   -3.3984 H   0  0  0  0  0
    6.6523   -4.3341   -2.7567 H   0  0  0  0  0
    8.7382   -4.1009   -1.6102 H   0  0  0  0  0
    8.4581   -2.4121   -1.2358 H   0  0  0  0  0
    6.9373   -4.8086   -0.1116 H   0  0  0  0  0
    8.0423   -3.7499    0.7613 H   0  0  0  0  0
    5.6732   -3.1807    1.2363 H   0  0  0  0  0
    6.5138   -1.8333    0.4760 H   0  0  0  0  0
    4.6220   -3.8263   -0.8512 H   0  0  0  0  0
    4.2964   -2.1268   -0.5434 H   0  0  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 38  1  0  0  0
  4  5  2  0  0  0
  4 13  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 39  1  0  0  0
  7 40  1  0  0  0
  8 29  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
 10 28  1  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 11 13  1  0  0  0
 13 14  1  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 41  1  0  0  0
 16 17  2  0  0  0
 16 42  1  0  0  0
 17 18  1  0  0  0
 17 20  1  0  0  0
 18 19  2  0  0  0
 18 43  1  0  0  0
 19 44  1  0  0  0
 20 21  1  0  0  0
 20 45  1  0  0  0
 21 22  1  0  0  0
 21 46  1  0  0  0
 21 47  1  0  0  0
 22 23  1  0  0  0
 22 48  1  0  0  0
 22 49  1  0  0  0
 23 24  2  0  0  0
 23 27  1  0  0  0
 24 25  1  0  0  0
 25 26  2  0  0  0
 25 50  1  0  0  0
 26 27  1  0  0  0
 26 51  1  0  0  0
 27 52  1  0  0  0
 28 53  1  0  0  0
 28 54  1  0  0  0
 28 55  1  0  0  0
 29 34  1  0  0  0
 29 30  1  0  0  0
 29 56  1  0  0  0
 30 31  1  0  0  0
 30 57  1  0  0  0
 30 58  1  0  0  0
 31 32  1  0  0  0
 31 59  1  0  0  0
 31 60  1  0  0  0
 32 33  1  0  0  0
 32 61  1  0  0  0
 32 62  1  0  0  0
 33 34  1  0  0  0
 33 63  1  0  0  0
 33 64  1  0  0  0
 34 65  1  0  0  0
 34 66  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL242784

>  <PubChem CID>
23626557

>  <Formula>
C27H32N6O

>  <Molecular Weight>
456.594000

>  <IUPAC Name>
5-cyclohexyl-1-[4-[2-(1H-imidazol-2-yl)ethylamino]phenyl]-3,8-dimethyl-1,3,4-benzotriazepin-2-one

>  <XlogP>
5.2

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1=CC2=C(C=C1)C(=NN(C(=O)N2C3=CC=C(C=C3)NCCC4=NC=CN4)C)C5CCCCC5

>  <Isomeric SMILES>
CC1=CC2=C(C=C1)C(=NN(C(=O)N2C3=CC=C(C=C3)NCCC4=NC=CN4)C)C5CCCCC5

>  <InChI Std. ID>
InChI=1S/C27H32N6O/c1-19-8-13-23-24(18-19)33(27(34)32(2)31-26(23)20-6-4-3-5-7-20)22-11-9-21(10-12-22)28-15-14-25-29-16-17-30-25/h8-13,16-18,20,28H,3-7,14-15H2,1-2H3,(H,29,30)

>  <InChI Key>
GKDKCXZPVZTKFP-UHFFFAOYSA-N

