
 CHEMBL29331

113118  0  0  0  0  0  0  0  0999 V2000
   11.0206    7.5139    2.2696 C   0  0  0  0  0
   10.2376    6.8433    1.1798 C   0  0  0  0  0
    8.9413    6.3556    1.4241 C   0  0  0  0  0
    8.2315    5.7051    0.4164 C   0  0  0  0  0
    8.8355    5.5229   -0.8367 C   0  0  0  0  0
   10.1231    5.9968   -1.0856 C   0  0  0  0  0
   10.8232    6.6535   -0.0788 C   0  0  0  0  0
    6.9336    5.1893    0.5682 N   0  0  0  0  0
    6.0473    5.3100    1.6245 C   0  0  0  0  0
    6.1930    5.9676    2.6440 O   0  0  0  0  0
    4.9383    4.5568    1.3601 N   0  0  0  0  0
    3.7358    4.4077    2.1556 C   0  0  0  0  0
    2.5839    4.9862    1.2943 C   0  0  0  0  0
    2.8557    5.7632    0.3614 O   0  0  0  0  0
    1.2429    4.6898    1.5690 N   0  0  0  0  0
    0.7413    3.8370    2.6216 C   0  0  0  0  0
   -0.6124    3.9603    3.0188 C   0  0  0  0  0
   -1.1696    3.2368    4.0787 C   0  0  0  0  0
   -0.3810    2.3650    4.8016 C   0  0  0  0  0
    0.9394    2.1731    4.4118 C   0  0  0  0  0
    1.4824    2.8458    3.2902 C   0  0  0  0  0
    2.7476    2.2907    2.7494 C   0  0  0  0  0
    3.6901    2.9745    2.2282 N   0  0  0  0  0
    2.9950    0.8043    2.7640 C   0  0  0  0  0
    1.9754   -0.1310    2.5563 C   0  0  0  0  0
    2.2736   -1.4972    2.5491 C   0  0  0  0  0
    3.5879   -1.9326    2.7264 C   0  0  0  0  0
    4.6099   -1.0062    2.9163 C   0  0  0  0  0
    4.3150    0.3567    2.9363 C   0  0  0  0  0
    0.2746    5.3708    0.6874 C   0  0  0  0  0
   -0.4539    6.6186    1.2420 C   0  0  0  0  0
   -0.3930    6.9968    2.4063 O   0  0  0  0  0
   -1.3058    7.1762    0.3001 N   0  0  0  0  0
   -2.3813    8.0845    0.6441 C   0  0  0  0  0
   -3.7351    7.3648    0.6567 C   0  0  0  0  0
   -4.1317    6.8344   -0.7268 C   0  0  0  0  0
   -5.5025    6.1539   -0.7111 C   0  0  0  0  0
   -5.8923    5.6768   -2.1105 C   0  0  0  0  0
   -7.2547    5.0107   -2.1341 C   0  0  0  0  0
   -7.7711    4.4938   -1.1504 O   0  0  0  0  0
   -7.8231    4.9912   -3.3911 N   0  0  0  0  0
   -9.1209    4.3975   -3.6305 C   0  0  0  0  0
  -10.2609    5.3754   -3.3704 C   0  0  0  0  0
  -11.6021    4.6657   -3.5184 C   0  0  0  0  0
  -12.6563    5.6148   -3.3446 O   0  0  0  0  0
  -13.9140    5.1142   -3.5640 C   0  0  0  0  0
  -14.8589    6.0324   -4.0228 C   0  0  0  0  0
  -16.1640    5.6235   -4.2974 C   0  0  0  0  0
  -16.5324    4.2933   -4.1018 C   0  0  0  0  0
  -15.6077    3.3662   -3.6003 C   0  0  0  0  0
  -14.2987    3.7918   -3.3268 C   0  0  0  0  0
  -16.0186    1.9358   -3.3155 C   0  0  0  0  0
  -16.3465    1.6856   -1.9009 N   0  0  0  0  0
  -17.5090    2.4466   -1.4157 C   0  0  0  0  0
  -18.8354    1.9989   -2.0342 C   0  0  0  0  0
  -19.0637    0.5063   -1.8197 C   0  0  0  0  0
  -17.8440   -0.3126   -2.2346 C   0  0  0  0  0
  -16.5500    0.2515   -1.6382 C   0  0  0  0  0
   11.7167    6.8002    2.7213 H   0  0  0  0  0
   10.3608    7.9043    3.0506 H   0  0  0  0  0
   11.5891    8.3600    1.8687 H   0  0  0  0  0
    8.5023    6.4887    2.4092 H   0  0  0  0  0
    8.3092    5.0109   -1.6379 H   0  0  0  0  0
   10.5777    5.8525   -2.0620 H   0  0  0  0  0
   11.8286    7.0174   -0.2780 H   0  0  0  0  0
    6.5431    4.7499   -0.2497 H   0  0  0  0  0
    4.9749    3.8930    0.6098 H   0  0  0  0  0
    3.8272    4.9153    3.1196 H   0  0  0  0  0
   -1.2970    4.6517    2.5391 H   0  0  0  0  0
   -2.2149    3.3845    4.3420 H   0  0  0  0  0
   -0.7983    1.8135    5.6400 H   0  0  0  0  0
    1.5335    1.4472    4.9650 H   0  0  0  0  0
    0.9496    0.1829    2.3852 H   0  0  0  0  0
    1.4815   -2.2255    2.3932 H   0  0  0  0  0
    3.8183   -2.9950    2.7069 H   0  0  0  0  0
    5.6374   -1.3390    3.0414 H   0  0  0  0  0
    5.1224    1.0728    3.0798 H   0  0  0  0  0
   -0.4784    4.6332    0.3790 H   0  0  0  0  0
    0.7573    5.6835   -0.2473 H   0  0  0  0  0
   -1.2209    6.8880   -0.6657 H   0  0  0  0  0
   -2.3791    8.8895   -0.0968 H   0  0  0  0  0
   -2.1909    8.5240    1.6278 H   0  0  0  0  0
   -4.5018    8.0670    1.0060 H   0  0  0  0  0
   -3.7067    6.5342    1.3726 H   0  0  0  0  0
   -3.3847    6.1134   -1.0791 H   0  0  0  0  0
   -4.1430    7.6641   -1.4439 H   0  0  0  0  0
   -6.2625    6.8524   -0.3399 H   0  0  0  0  0
   -5.4862    5.3051   -0.0164 H   0  0  0  0  0
   -5.1624    4.9445   -2.4760 H   0  0  0  0  0
   -5.8951    6.5268   -2.8024 H   0  0  0  0  0
   -7.3829    5.5054   -4.1429 H   0  0  0  0  0
   -9.2252    3.5099   -2.9961 H   0  0  0  0  0
   -9.1344    4.0681   -4.6751 H   0  0  0  0  0
  -10.2025    6.2268   -4.0600 H   0  0  0  0  0
  -10.1863    5.8053   -2.3637 H   0  0  0  0  0
  -11.6601    3.8841   -2.7534 H   0  0  0  0  0
  -11.6731    4.2160   -4.5172 H   0  0  0  0  0
  -14.5755    7.0704   -4.1741 H   0  0  0  0  0
  -16.8951    6.3425   -4.6566 H   0  0  0  0  0
  -17.5544    3.9884   -4.3129 H   0  0  0  0  0
  -13.6074    3.0706   -2.9031 H   0  0  0  0  0
  -15.1700    1.2987   -3.6024 H   0  0  0  0  0
  -16.8323    1.6519   -3.9927 H   0  0  0  0  0
  -17.3699    3.5229   -1.5613 H   0  0  0  0  0
  -17.5693    2.3238   -0.3257 H   0  0  0  0  0
  -19.6595    2.5650   -1.5855 H   0  0  0  0  0
  -18.8537    2.2229   -3.1068 H   0  0  0  0  0
  -19.2765    0.3251   -0.7592 H   0  0  0  0  0
  -19.9445    0.1781   -2.3829 H   0  0  0  0  0
  -17.9755   -1.3505   -1.9076 H   0  0  0  0  0
  -17.7734   -0.3376   -3.3283 H   0  0  0  0  0
  -16.5653    0.0980   -0.5507 H   0  0  0  0  0
  -15.6911   -0.3275   -1.9992 H   0  0  0  0  0
  1  2  1  0  0  0
  1 59  1  0  0  0
  1 60  1  0  0  0
  1 61  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 62  1  0  0  0
  4  5  2  0  0  0
  4  8  1  0  0  0
  5  6  1  0  0  0
  5 63  1  0  0  0
  6  7  2  0  0  0
  6 64  1  0  0  0
  7 65  1  0  0  0
  8  9  1  0  0  0
  8 66  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 12  1  0  0  0
 11 67  1  0  0  0
 12 23  1  0  0  0
 12 13  1  0  0  0
 12 68  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 69  1  0  0  0
 18 19  2  0  0  0
 18 70  1  0  0  0
 19 20  1  0  0  0
 19 71  1  0  0  0
 20 21  2  0  0  0
 20 72  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 73  1  0  0  0
 26 27  2  0  0  0
 26 74  1  0  0  0
 27 28  1  0  0  0
 27 75  1  0  0  0
 28 29  2  0  0  0
 28 76  1  0  0  0
 29 77  1  0  0  0
 30 31  1  0  0  0
 30 78  1  0  0  0
 30 79  1  0  0  0
 31 33  1  0  0  0
 31 32  2  0  0  0
 33 34  1  0  0  0
 33 80  1  0  0  0
 34 35  1  0  0  0
 34 81  1  0  0  0
 34 82  1  0  0  0
 35 36  1  0  0  0
 35 83  1  0  0  0
 35 84  1  0  0  0
 36 37  1  0  0  0
 36 85  1  0  0  0
 36 86  1  0  0  0
 37 38  1  0  0  0
 37 87  1  0  0  0
 37 88  1  0  0  0
 38 39  1  0  0  0
 38 89  1  0  0  0
 38 90  1  0  0  0
 39 41  1  0  0  0
 39 40  2  0  0  0
 41 42  1  0  0  0
 41 91  1  0  0  0
 42 43  1  0  0  0
 42 92  1  0  0  0
 42 93  1  0  0  0
 43 44  1  0  0  0
 43 94  1  0  0  0
 43 95  1  0  0  0
 44 45  1  0  0  0
 44 96  1  0  0  0
 44 97  1  0  0  0
 45 46  1  0  0  0
 46 47  2  0  0  0
 46 51  1  0  0  0
 47 48  1  0  0  0
 47 98  1  0  0  0
 48 49  2  0  0  0
 48 99  1  0  0  0
 49 50  1  0  0  0
 49100  1  0  0  0
 50 51  2  0  0  0
 50 52  1  0  0  0
 51101  1  0  0  0
 52 53  1  0  0  0
 52102  1  0  0  0
 52103  1  0  0  0
 53 58  1  0  0  0
 53 54  1  0  0  0
 54 55  1  0  0  0
 54104  1  0  0  0
 54105  1  0  0  0
 55 56  1  0  0  0
 55106  1  0  0  0
 55107  1  0  0  0
 56 57  1  0  0  0
 56108  1  0  0  0
 56109  1  0  0  0
 57 58  1  0  0  0
 57110  1  0  0  0
 57111  1  0  0  0
 58112  1  0  0  0
 58113  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL29331

>  <PubChem CID>
44280200

>  <Formula>
C46H55N7O5

>  <Molecular Weight>
785.990000

>  <IUPAC Name>
6-[[2-[3-[(3-methylphenyl)carbamoylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetyl]amino]-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]hexanamide

>  <XlogP>
6.2

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC1=CC(=CC=C1)NC(=O)NC2C(=O)N(C3=CC=CC=C3C(=N2)C4=CC=CC=C4)CC(=O)NCCCCCC(=O)NCCCOC5=CC=CC(=C5)CN6CCCCC6

>  <Isomeric SMILES>
CC1=CC(=CC=C1)NC(=O)NC2C(=O)N(C3=CC=CC=C3C(=N2)C4=CC=CC=C4)CC(=O)NCCCCCC(=O)NCCCOC5=CC=CC(=C5)CN6CCCCC6

>  <InChI Std. ID>
InChI=1S/C46H55N7O5/c1-34-16-13-20-37(30-34)49-46(57)51-44-45(56)53(40-23-9-8-22-39(40)43(50-44)36-18-5-2-6-19-36)33-42(55)48-25-10-3-7-24-41(54)47-26-15-29-58-38-21-14-17-35(31-38)32-52-27-11-4-12-28-52/h2,5-6,8-9,13-14,16-23,30-31,44H,3-4,7,10-12,15,24-29,32-33H2,1H3,(H,47,54)(H,48,55)(H2,49,51,57)

>  <InChI Key>
KABZRBRZZFAAPS-UHFFFAOYSA-N

