
 BDBM50006885

 93 99  0  0  0  0  0  0  0  0999 V2000
    1.8976   -0.1104    0.7570 C   0  0  0  0  0
    3.3557   -0.4976    0.4205 C   0  0  0  0  0
    4.0078   -1.3124    1.5712 C   0  0  0  0  0
    3.9638   -0.6960    2.9376 C   0  0  0  0  0
    2.9169   -0.7907    3.8370 C   0  0  0  0  0
    3.2716   -0.1376    4.9836 N   0  0  0  0  0
    4.5470    0.3611    4.8685 C   0  0  0  0  0
    5.3207    1.0737    5.7914 C   0  0  0  0  0
    6.6198    1.4235    5.4127 C   0  0  0  0  0
    7.1239    1.0670    4.1642 C   0  0  0  0  0
    6.3339    0.3593    3.2521 C   0  0  0  0  0
    5.0151    0.0083    3.6021 C   0  0  0  0  0
    3.2478   -1.4545   -0.8068 C   0  0  0  0  0
    3.2570   -2.6793   -0.7053 O   0  0  0  0  0
    2.9018   -0.8476   -1.9963 N   0  0  0  0  0
    2.5126   -1.6420   -3.1462 C   0  0  0  0  0
    1.1134   -2.3264   -3.0345 C   0  0  0  0  0
   -0.0378   -1.3521   -2.8061 C   0  0  0  0  0
   -1.1128   -1.7482   -1.9905 C   0  0  0  0  0
   -2.1971   -0.8998   -1.7638 C   0  0  0  0  0
   -2.2234    0.3635   -2.3459 C   0  0  0  0  0
   -1.1750    0.7694   -3.1687 C   0  0  0  0  0
   -0.0964   -0.0867   -3.4096 C   0  0  0  0  0
    0.8796   -3.1094   -4.2411 N   0  0  0  0  0
   -0.0044   -4.1467   -4.3707 C   0  0  0  0  0
   -0.7174   -4.5736   -3.4691 O   0  0  0  0  0
    0.0126   -4.7918   -5.7499 C   0  0  0  0  0
   -0.6512   -3.9647   -6.8503 C   0  0  0  0  0
    0.2387   -2.8399   -7.3560 C   0  0  0  0  0
    1.1121   -2.3438   -6.6497 O   0  0  0  0  0
   -0.0363   -2.4375   -8.6357 N   0  0  0  0  0
    0.6006   -1.3712   -9.2130 C   0  0  0  0  0
    0.5233   -1.1210  -10.5248 N   0  0  0  0  0
    1.3099   -0.0323  -10.5955 N   0  0  0  0  0
    1.7984    0.4160   -9.4352 N   0  0  0  0  0
    1.3535   -0.4486   -8.5358 N   0  0  0  0  0
    4.0566    0.7507    0.0454 N   0  0  0  0  0
    5.3648    0.8301   -0.3222 C   0  0  0  0  0
    6.1166   -0.1192   -0.4583 O   0  0  0  0  0
    5.6915    2.1294   -0.5467 O   0  0  0  0  0
    7.0345    2.3811   -1.0171 C   0  0  0  0  0
    7.0338    3.6029   -1.9690 C   0  0  0  0  0
    6.6083    4.8788   -1.2169 C   0  0  0  0  0
    7.5722    5.1495   -0.0497 C   0  0  0  0  0
    8.9982    5.3331   -0.5997 C   0  0  0  0  0
    9.4387    4.0655   -1.3514 C   0  0  0  0  0
    8.4622    3.8051   -2.5134 C   0  0  0  0  0
    9.4099    2.8710   -0.3803 C   0  0  0  0  0
    7.9847    2.6664    0.1676 C   0  0  0  0  0
    7.5474    3.9461    0.9087 C   0  0  0  0  0
    1.4120    0.3966   -0.0862 H   0  0  0  0  0
    1.8478    0.5878    1.5992 H   0  0  0  0  0
    1.2934   -0.9928    0.9955 H   0  0  0  0  0
    5.0450   -1.5637    1.3193 H   0  0  0  0  0
    3.5007   -2.2847    1.6607 H   0  0  0  0  0
    1.9541   -1.2788    3.7573 H   0  0  0  0  0
    2.6974   -0.0596    5.8114 H   0  0  0  0  0
    4.9358    1.3373    6.7708 H   0  0  0  0  0
    7.2498    1.9713    6.1090 H   0  0  0  0  0
    8.1434    1.3313    3.8948 H   0  0  0  0  0
    6.7434    0.0675    2.2894 H   0  0  0  0  0
    2.8355    0.1614   -2.0298 H   0  0  0  0  0
    3.2762   -2.4169   -3.2920 H   0  0  0  0  0
    2.5679   -0.9871   -4.0230 H   0  0  0  0  0
    1.1377   -3.0301   -2.1928 H   0  0  0  0  0
   -1.1170   -2.7418   -1.5425 H   0  0  0  0  0
   -3.0226   -1.2343   -1.1413 H   0  0  0  0  0
   -3.0673    1.0248   -2.1704 H   0  0  0  0  0
   -1.2019    1.7503   -3.6360 H   0  0  0  0  0
    0.6881    0.2489   -4.0826 H   0  0  0  0  0
    1.2469   -2.7066   -5.1021 H   0  0  0  0  0
   -0.5161   -5.7490   -5.6579 H   0  0  0  0  0
    1.0509   -5.0320   -6.0086 H   0  0  0  0  0
   -1.5941   -3.5299   -6.5008 H   0  0  0  0  0
   -0.8739   -4.6314   -7.6925 H   0  0  0  0  0
   -0.6060   -2.9850   -9.2615 H   0  0  0  0  0
    1.5297    0.4267  -11.4750 H   0  0  0  0  0
    3.6496    1.6389    0.2956 H   0  0  0  0  0
    7.3954    1.5148   -1.5863 H   0  0  0  0  0
    6.3356    3.4304   -2.7962 H   0  0  0  0  0
    5.5829    4.7771   -0.8427 H   0  0  0  0  0
    6.6097    5.7337   -1.9050 H   0  0  0  0  0
    7.2646    6.0565    0.4830 H   0  0  0  0  0
    9.0330    6.1989   -1.2729 H   0  0  0  0  0
    9.6939    5.5424    0.2223 H   0  0  0  0  0
   10.4535    4.2010   -1.7426 H   0  0  0  0  0
    8.7795    2.9191   -3.0769 H   0  0  0  0  0
    8.4818    4.6497   -3.2137 H   0  0  0  0  0
    9.7482    1.9631   -0.8945 H   0  0  0  0  0
   10.1080    3.0460    0.4478 H   0  0  0  0  0
    7.9706    1.8275    0.8710 H   0  0  0  0  0
    8.2191    4.1332    1.7559 H   0  0  0  0  0
    6.5414    3.8198    1.3260 H   0  0  0  0  0
  1  2  1  0  0  0
  1 51  1  0  0  0
  1 52  1  0  0  0
  1 53  1  0  0  0
  2 37  1  0  0  0
  2 13  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3 54  1  0  0  0
  3 55  1  0  0  0
  4 12  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  5 56  1  0  0  0
  6  7  1  0  0  0
  6 57  1  0  0  0
  7 12  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  8 58  1  0  0  0
  9 10  2  0  0  0
  9 59  1  0  0  0
 10 11  1  0  0  0
 10 60  1  0  0  0
 11 12  2  0  0  0
 11 61  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 16  1  0  0  0
 15 62  1  0  0  0
 16 17  1  0  0  0
 16 63  1  0  0  0
 16 64  1  0  0  0
 17 24  1  0  0  0
 17 18  1  0  0  0
 17 65  1  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 66  1  0  0  0
 20 21  2  0  0  0
 20 67  1  0  0  0
 21 22  1  0  0  0
 21 68  1  0  0  0
 22 23  2  0  0  0
 22 69  1  0  0  0
 23 70  1  0  0  0
 24 25  1  0  0  0
 24 71  1  0  0  0
 25 27  1  0  0  0
 25 26  2  0  0  0
 27 28  1  0  0  0
 27 72  1  0  0  0
 27 73  1  0  0  0
 28 29  1  0  0  0
 28 74  1  0  0  0
 28 75  1  0  0  0
 29 31  1  0  0  0
 29 30  2  0  0  0
 31 32  1  0  0  0
 31 76  1  0  0  0
 32 33  2  0  0  0
 32 36  1  0  0  0
 33 34  1  0  0  0
 34 35  1  0  0  0
 34 77  1  0  0  0
 35 36  2  0  0  0
 37 38  1  0  0  0
 37 78  1  0  0  0
 38 40  1  0  0  0
 38 39  2  0  0  0
 40 41  1  0  0  0
 41 49  1  0  0  0
 41 42  1  0  0  0
 41 79  1  0  0  0
 42 47  1  0  0  0
 42 43  1  0  0  0
 42 80  1  0  0  0
 43 44  1  0  0  0
 43 81  1  0  0  0
 43 82  1  0  0  0
 44 50  1  0  0  0
 44 45  1  0  0  0
 44 83  1  0  0  0
 45 46  1  0  0  0
 45 84  1  0  0  0
 45 85  1  0  0  0
 46 48  1  0  0  0
 46 47  1  0  0  0
 46 86  1  0  0  0
 47 87  1  0  0  0
 47 88  1  0  0  0
 48 49  1  0  0  0
 48 89  1  0  0  0
 48 90  1  0  0  0
 49 50  1  0  0  0
 49 91  1  0  0  0
 50 92  1  0  0  0
 50 93  1  0  0  0
M  END

>  <Chemical Name>
BDBM50006885

>  <PubChem CID>
91928746

>  <Formula>
C36H43N9O5

>  <Molecular Weight>
681.798000

>  <IUPAC Name>
2-adamantyl N-[3-(1H-indol-3-yl)-2-methyl-1-oxo-1-[[(2S)-2-[[4-oxo-4-(2H-tetrazol-5-ylamino)butanoyl]amino]-2-phenylethyl]amino]propan-2-yl]carbamate

>  <XlogP>
3.5

>  <Hydrogen Bond Donors>
6

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC(CC1=CNC2=CC=CC=C21)(C(=O)NCC(C3=CC=CC=C3)NC(=O)CCC(=O)NC4=NNN=N4)NC(=O)OC5C6CC7CC(C6)CC5C7

>  <Isomeric SMILES>
CC(CC1=CNC2=CC=CC=C21)(C(=O)NC[C@H](C3=CC=CC=C3)NC(=O)CCC(=O)NC4=NNN=N4)NC(=O)OC5C6CC7CC(C6)CC5C7

>  <InChI Std. ID>
InChI=1S/C36H43N9O5/c1-36(18-26-19-37-28-10-6-5-9-27(26)28,41-35(49)50-32-24-14-21-13-22(16-24)17-25(32)15-21)33(48)38-20-29(23-7-3-2-4-8-23)39-30(46)11-12-31(47)40-34-42-44-45-43-34/h2-10,19,21-22,24-25,29,32,37H,11-18,20H2,1H3,(H,38,48)(H,39,46)(H,41,49)(H2,40,42,43,44,45,47)/t21?,22?,24?,25?,29-,32?,36?/m1/s1

>  <InChI Key>
DHCPCOHAOIIJNV-ODUTVYEMSA-N

