
 BDBM50022926

188194  0  0  0  0  0  0  0  0999 V2000
    1.2251    3.6088   -4.5751 C   0  0  0  0  0
    1.2376    4.9173   -3.7800 C   0  0  0  0  0
    0.1939    4.8529   -2.6634 C   0  0  0  0  0
    2.6576    5.1809   -3.2358 C   0  0  0  0  0
    2.8293    6.5077   -2.4788 C   0  0  0  0  0
    4.2742    6.8082   -1.9903 C   0  0  0  0  0
    4.7021    7.9643   -1.9189 O   0  0  0  0  0
    4.9807    5.7471   -1.4604 N   0  0  0  0  0
    6.3537    5.9116   -0.9734 C   0  0  0  0  0
    6.5941    5.0166    0.2750 C   0  0  0  0  0
    7.3403    4.0368    0.2172 O   0  0  0  0  0
    5.9758    5.3629    1.4749 N   0  0  0  0  0
    6.2927    4.5928    2.6738 C   0  0  0  0  0
    4.9747    4.4571    3.4187 C   0  0  0  0  0
    4.2434    5.7364    3.0509 C   0  0  0  0  0
    4.6346    5.9468    1.5852 C   0  0  0  0  0
    4.4116    7.4075    1.1784 C   0  0  0  0  0
    3.2824    7.7971    0.8650 O   0  0  0  0  0
    5.4224    8.3206    1.2429 N   0  0  0  0  0
    6.2409    8.5745    2.4369 C   0  0  0  0  0
    5.4813    9.3538    3.5518 C   0  0  0  0  0
    4.1051    9.7329    3.2307 N   0  0  0  0  0
    3.8244   10.6648    2.2534 C   0  0  0  0  0
    4.7044   11.3111    1.6958 O   0  0  0  0  0
    2.3528   10.7813    1.9256 C   0  0  0  0  0
    2.1103   11.4160    0.5594 C   0  0  0  0  0
    2.4793   10.4245   -0.5737 C   0  0  0  0  0
    1.6523    9.6733   -1.0957 O   0  0  0  0  0
    3.7740   10.4617   -1.0274 N   0  0  0  0  0
    4.0692   11.4704   -2.0647 C   0  0  0  0  0
    3.9423   10.7544   -3.4370 C   0  0  0  0  0
    4.9188   10.4055   -4.0914 O   0  0  0  0  0
    2.6419   10.4385   -3.7885 N   0  0  0  0  0
    2.3403    9.4963   -4.8692 C   0  0  0  0  0
    2.7275    8.0410   -4.4698 C   0  0  0  0  0
    3.1671    7.2057   -5.2547 O   0  0  0  0  0
    2.3470    7.7047   -3.1732 N   0  0  0  0  0
    2.7662    9.9836   -6.2369 C   0  0  0  0  0
    3.9669    9.6155   -6.8403 C   0  0  0  0  0
    4.3710   10.0392   -8.0645 N   0  0  0  0  0
    3.5495   10.8829   -8.7194 C   0  0  0  0  0
    2.3444   11.3298   -8.2087 C   0  0  0  0  0
    1.9537   10.8773   -6.9510 C   0  0  0  0  0
    5.4689   12.0496   -1.8460 C   0  0  0  0  0
    5.7095   13.2854   -2.7174 C   0  0  0  0  0
    7.1127   13.8515   -2.5057 C   0  0  0  0  0
    7.2833   15.0919   -3.2466 N   0  0  0  0  0
    6.7717   16.2614   -2.7992 C   0  0  0  0  0
    6.2124   16.4322   -1.6596 N   0  0  0  0  0
    6.9328   17.2486   -3.7012 N   0  0  0  0  0
    0.6640   11.7090    0.3991 N   0  0  0  0  0
    0.3316   12.8972   -0.2210 C   0  0  0  0  0
    0.1950   12.9208   -1.4424 O   0  0  0  0  0
   -0.0442   14.0749    0.7270 C   0  0  0  0  0
    1.0899   14.5114    1.6245 C   0  0  0  0  0
    2.3160   14.9254    1.1070 C   0  0  0  0  0
    3.3504   15.3484    1.8618 N   0  0  0  0  0
    3.1624   15.3953    3.1954 C   0  0  0  0  0
    1.9807   15.0259    3.8119 C   0  0  0  0  0
    0.9311   14.5774    3.0139 C   0  0  0  0  0
   -0.5118   15.2285   -0.0346 N   0  0  0  0  0
   -1.7504   15.6938   -0.3168 C   0  0  0  0  0
   -1.7858   16.8053   -0.8566 O   0  0  0  0  0
   -3.0550   14.9299    0.0405 C   0  0  0  0  0
   -3.1922   13.5138   -0.5422 C   0  0  0  0  0
   -4.2633   12.6178    0.0568 C   0  0  0  0  0
   -5.6001   13.0207    0.1887 C   0  0  0  0  0
   -6.5758   12.1388    0.6658 C   0  0  0  0  0
   -6.2273   10.8385    1.0110 C   0  0  0  0  0
   -4.9098   10.4119    0.8800 C   0  0  0  0  0
   -3.9357   11.2943    0.4012 C   0  0  0  0  0
   -7.4278    9.7505    1.5877 Cl  0  0  0  0  0
   -4.1951   15.8376   -0.2077 N   0  0  0  0  0
   -4.8065   16.3612   -1.3033 C   0  0  0  0  0
   -5.6758   17.2102   -1.0535 O   0  0  0  0  0
   -4.6299   15.8885   -2.7658 C   0  0  0  0  0
   -3.1891   15.8207   -3.2783 C   0  0  0  0  0
   -3.0624   15.4859   -4.7467 C   0  0  0  0  0
   -2.9786   14.1483   -5.1637 C   0  0  0  0  0
   -2.8185   13.8177   -6.5183 C   0  0  0  0  0
   -2.7261   12.4802   -6.9383 C   0  0  0  0  0
   -2.5551   12.1681   -8.2882 C   0  0  0  0  0
   -2.4772   13.1867   -9.2325 C   0  0  0  0  0
   -2.5715   14.5206   -8.8306 C   0  0  0  0  0
   -2.7437   14.8518   -7.4770 C   0  0  0  0  0
   -2.8413   16.1870   -7.0556 C   0  0  0  0  0
   -3.0011   16.5016   -5.7044 C   0  0  0  0  0
   -5.4019   14.6561   -2.9517 N   0  0  0  0  0
   -6.7121   14.5501   -3.3144 C   0  0  0  0  0
   -7.2737   13.4619   -3.2006 O   0  0  0  0  0
   -7.4194   15.7622   -3.8516 C   0  0  0  0  0
    7.4935    9.3791    2.0564 C   0  0  0  0  0
    8.5787    9.2079    2.6058 O   0  0  0  0  0
    7.3141   10.4241    1.1921 N   0  0  0  0  0
    7.3352    5.5978   -2.1199 C   0  0  0  0  0
    8.7773    5.9887   -1.7821 C   0  0  0  0  0
    9.7387    5.6502   -2.9235 C   0  0  0  0  0
   11.1150    5.8675   -2.4948 N   0  0  0  0  0
   11.7827    4.9216   -1.7926 C   0  0  0  0  0
   11.4248    3.6977   -1.6766 N   0  0  0  0  0
   12.8943    5.4232   -1.2188 N   0  0  0  0  0
    1.4936    2.7558   -3.9426 H   0  0  0  0  0
    0.2324    3.4188   -4.9966 H   0  0  0  0  0
    1.9367    3.6527   -5.4064 H   0  0  0  0  0
    0.9523    5.7214   -4.4679 H   0  0  0  0  0
   -0.7909    4.5936   -3.0667 H   0  0  0  0  0
    0.4603    4.0997   -1.9140 H   0  0  0  0  0
    0.0924    5.8173   -2.1567 H   0  0  0  0  0
    3.3856    5.1199   -4.0535 H   0  0  0  0  0
    2.9150    4.3523   -2.5636 H   0  0  0  0  0
    2.2334    6.4566   -1.5586 H   0  0  0  0  0
    4.6895    4.7988   -1.6589 H   0  0  0  0  0
    6.5150    6.9508   -0.6733 H   0  0  0  0  0
    6.7357    3.6171    2.4561 H   0  0  0  0  0
    7.0109    5.1820    3.2544 H   0  0  0  0  0
    5.1099    4.3349    4.4967 H   0  0  0  0  0
    4.4181    3.5909    3.0412 H   0  0  0  0  0
    3.1600    5.6494    3.1805 H   0  0  0  0  0
    4.5860    6.5571    3.6884 H   0  0  0  0  0
    3.9817    5.3331    0.9507 H   0  0  0  0  0
    5.1768    9.1780    0.7582 H   0  0  0  0  0
    6.5862    7.6160    2.8333 H   0  0  0  0  0
    6.0153   10.2675    3.8395 H   0  0  0  0  0
    5.4222    8.7288    4.4491 H   0  0  0  0  0
    3.3602    9.1138    3.5290 H   0  0  0  0  0
    1.8973   11.3963    2.7111 H   0  0  0  0  0
    1.8841    9.7914    1.9735 H   0  0  0  0  0
    2.6891   12.3322    0.4180 H   0  0  0  0  0
    4.0577    9.5426   -1.3894 H   0  0  0  0  0
    3.3153   12.2666   -2.0200 H   0  0  0  0  0
    1.9071   10.6070   -3.1112 H   0  0  0  0  0
    1.2405    9.4574   -4.8940 H   0  0  0  0  0
    2.1304    8.4831   -2.5536 H   0  0  0  0  0
    4.6745    8.9540   -6.3448 H   0  0  0  0  0
    3.8997   11.2037   -9.6959 H   0  0  0  0  0
    1.7239   12.0155   -8.7743 H   0  0  0  0  0
    1.0122   11.2263   -6.5335 H   0  0  0  0  0
    5.5801   12.3376   -0.7931 H   0  0  0  0  0
    6.2379   11.2925   -2.0442 H   0  0  0  0  0
    4.9542   14.0437   -2.4774 H   0  0  0  0  0
    5.5767   13.0416   -3.7782 H   0  0  0  0  0
    7.8561   13.1305   -2.8642 H   0  0  0  0  0
    7.3171   14.0112   -1.4404 H   0  0  0  0  0
    7.2064   14.9707   -4.2497 H   0  0  0  0  0
    5.9004   17.3986   -1.5658 H   0  0  0  0  0
    7.8100   17.1762   -4.2033 H   0  0  0  0  0
    6.8056   18.1817   -3.3321 H   0  0  0  0  0
    0.2999   10.9532   -0.1828 H   0  0  0  0  0
   -0.8805   13.7191    1.3403 H   0  0  0  0  0
    2.5178   14.9335    0.0374 H   0  0  0  0  0
    4.0109   15.7568    3.7696 H   0  0  0  0  0
    1.8773   15.0983    4.8891 H   0  0  0  0  0
   -0.0089   14.2991    3.4845 H   0  0  0  0  0
    0.1999   15.8489   -0.4070 H   0  0  0  0  0
   -3.0307   14.8347    1.1353 H   0  0  0  0  0
   -3.3339   13.5232   -1.6212 H   0  0  0  0  0
   -2.2422   12.9968   -0.4075 H   0  0  0  0  0
   -5.9306   14.0141   -0.1010 H   0  0  0  0  0
   -7.6084   12.4721    0.7418 H   0  0  0  0  0
   -4.6388    9.3899    1.1310 H   0  0  0  0  0
   -2.9199   10.9237    0.2804 H   0  0  0  0  0
   -4.4864   16.3691    0.6059 H   0  0  0  0  0
   -5.1152   16.6696   -3.3642 H   0  0  0  0  0
   -2.5878   15.0931   -2.7337 H   0  0  0  0  0
   -2.7052   16.7904   -3.1097 H   0  0  0  0  0
   -3.0291   13.3531   -4.4225 H   0  0  0  0  0
   -2.7918   11.6712   -6.2148 H   0  0  0  0  0
   -2.4904   11.1291   -8.6000 H   0  0  0  0  0
   -2.3476   12.9449  -10.2839 H   0  0  0  0  0
   -2.5107   15.3029   -9.5837 H   0  0  0  0  0
   -2.7855   16.9971   -7.7794 H   0  0  0  0  0
   -3.0599   17.5466   -5.4068 H   0  0  0  0  0
   -5.0570   13.7867   -2.5716 H   0  0  0  0  0
   -8.4262   15.4798   -4.1734 H   0  0  0  0  0
   -6.8838   16.1582   -4.7184 H   0  0  0  0  0
   -7.5067   16.5247   -3.0742 H   0  0  0  0  0
    8.1117   11.0361    1.0717 H   0  0  0  0  0
    6.4042   10.8864    1.1453 H   0  0  0  0  0
    7.2883    4.5303   -2.3709 H   0  0  0  0  0
    7.0281    6.1413   -3.0231 H   0  0  0  0  0
    9.1029    5.4812   -0.8678 H   0  0  0  0  0
    8.8289    7.0645   -1.5716 H   0  0  0  0  0
    9.5344    6.3029   -3.7798 H   0  0  0  0  0
    9.5957    4.6204   -3.2713 H   0  0  0  0  0
   11.2699    6.8056   -2.1477 H   0  0  0  0  0
   12.0777    3.1962   -1.0761 H   0  0  0  0  0
   13.3748    6.0899   -1.8103 H   0  0  0  0  0
   13.5351    4.7256   -0.8644 H   0  0  0  0  0
  1  2  1  0  0  0
  1102  1  0  0  0
  1103  1  0  0  0
  1104  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2105  1  0  0  0
  3106  1  0  0  0
  3107  1  0  0  0
  3108  1  0  0  0
  4  5  1  0  0  0
  4109  1  0  0  0
  4110  1  0  0  0
  5  6  1  0  0  0
  5 37  1  0  0  0
  5111  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8  9  1  0  0  0
  8112  1  0  0  0
  9 95  1  0  0  0
  9 10  1  0  0  0
  9113  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 16  1  0  0  0
 12 13  1  0  0  0
 13 14  1  0  0  0
 13114  1  0  0  0
 13115  1  0  0  0
 14 15  1  0  0  0
 14116  1  0  0  0
 14117  1  0  0  0
 15 16  1  0  0  0
 15118  1  0  0  0
 15119  1  0  0  0
 16 17  1  0  0  0
 16120  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 20  1  0  0  0
 19121  1  0  0  0
 20 92  1  0  0  0
 20 21  1  0  0  0
 20122  1  0  0  0
 21 22  1  0  0  0
 21123  1  0  0  0
 21124  1  0  0  0
 22 23  1  0  0  0
 22125  1  0  0  0
 23 25  1  0  0  0
 23 24  2  0  0  0
 25 26  1  0  0  0
 25126  1  0  0  0
 25127  1  0  0  0
 26 51  1  0  0  0
 26 27  1  0  0  0
 26128  1  0  0  0
 27 29  1  0  0  0
 27 28  2  0  0  0
 29 30  1  0  0  0
 29129  1  0  0  0
 30 44  1  0  0  0
 30 31  1  0  0  0
 30130  1  0  0  0
 31 33  1  0  0  0
 31 32  2  0  0  0
 33 34  1  0  0  0
 33131  1  0  0  0
 34 38  1  0  0  0
 34 35  1  0  0  0
 34132  1  0  0  0
 35 36  2  0  0  0
 35 37  1  0  0  0
 37133  1  0  0  0
 38 39  2  0  0  0
 38 43  1  0  0  0
 39 40  1  0  0  0
 39134  1  0  0  0
 40 41  2  0  0  0
 41 42  1  0  0  0
 41135  1  0  0  0
 42 43  2  0  0  0
 42136  1  0  0  0
 43137  1  0  0  0
 44 45  1  0  0  0
 44138  1  0  0  0
 44139  1  0  0  0
 45 46  1  0  0  0
 45140  1  0  0  0
 45141  1  0  0  0
 46 47  1  0  0  0
 46142  1  0  0  0
 46143  1  0  0  0
 47 48  1  0  0  0
 47144  1  0  0  0
 48 50  1  0  0  0
 48 49  2  0  0  0
 49145  1  0  0  0
 50146  1  0  0  0
 50147  1  0  0  0
 51 52  1  0  0  0
 51148  1  0  0  0
 52 54  1  0  0  0
 52 53  2  0  0  0
 54 61  1  0  0  0
 54 55  1  0  0  0
 54149  1  0  0  0
 55 56  2  0  0  0
 55 60  1  0  0  0
 56 57  1  0  0  0
 56150  1  0  0  0
 57 58  2  0  0  0
 58 59  1  0  0  0
 58151  1  0  0  0
 59 60  2  0  0  0
 59152  1  0  0  0
 60153  1  0  0  0
 61 62  1  0  0  0
 61154  1  0  0  0
 62 64  1  0  0  0
 62 63  2  0  0  0
 64 73  1  0  0  0
 64 65  1  0  0  0
 64155  1  0  0  0
 65 66  1  0  0  0
 65156  1  0  0  0
 65157  1  0  0  0
 66 67  2  0  0  0
 66 71  1  0  0  0
 67 68  1  0  0  0
 67158  1  0  0  0
 68 69  2  0  0  0
 68159  1  0  0  0
 69 70  1  0  0  0
 69 72  1  0  0  0
 70 71  2  0  0  0
 70160  1  0  0  0
 71161  1  0  0  0
 73 74  1  0  0  0
 73162  1  0  0  0
 74 76  1  0  0  0
 74 75  2  0  0  0
 76 88  1  0  0  0
 76 77  1  0  0  0
 76163  1  0  0  0
 77 78  1  0  0  0
 77164  1  0  0  0
 77165  1  0  0  0
 78 87  1  0  0  0
 78 79  2  0  0  0
 79 80  1  0  0  0
 79166  1  0  0  0
 80 85  1  0  0  0
 80 81  2  0  0  0
 81 82  1  0  0  0
 81167  1  0  0  0
 82 83  2  0  0  0
 82168  1  0  0  0
 83 84  1  0  0  0
 83169  1  0  0  0
 84 85  2  0  0  0
 84170  1  0  0  0
 85 86  1  0  0  0
 86 87  2  0  0  0
 86171  1  0  0  0
 87172  1  0  0  0
 88 89  1  0  0  0
 88173  1  0  0  0
 89 91  1  0  0  0
 89 90  2  0  0  0
 91174  1  0  0  0
 91175  1  0  0  0
 91176  1  0  0  0
 92 94  1  0  0  0
 92 93  2  0  0  0
 94177  1  0  0  0
 94178  1  0  0  0
 95 96  1  0  0  0
 95179  1  0  0  0
 95180  1  0  0  0
 96 97  1  0  0  0
 96181  1  0  0  0
 96182  1  0  0  0
 97 98  1  0  0  0
 97183  1  0  0  0
 97184  1  0  0  0
 98 99  1  0  0  0
 98185  1  0  0  0
 99101  1  0  0  0
 99100  2  0  0  0
100186  1  0  0  0
101187  1  0  0  0
101188  1  0  0  0
M  END

>  <Chemical Name>
BDBM50022926

>  <PubChem CID>
91929027

>  <Formula>
C68H87ClN20O12

>  <Molecular Weight>
1412.022000

>  <IUPAC Name>


>  <XlogP>
0.4

>  <Hydrogen Bond Donors>
17

>  <Hydrogen Bond Acceptors>
16

>  <Canonical SMILES>
CC(C)CC1C(=O)NC(C(=O)N2CCCC2C(=O)NC(CNC(=O)CC(C(=O)NC(C(=O)NC(C(=O)N1)C3=CN=CC=C3)CCCNC(=N)N)NC(=O)C(C4=CN=CC=C4)NC(=O)C(CC5=CC=C(C=C5)Cl)NC(=O)C(CC6=CC7=CC=CC=C7C=C6)NC(=O)C)C(=O)N)CCCNC(=N)N

>  <Isomeric SMILES>
CC(C)C[C@H]1C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CNC(=O)C[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)C3=CN=CC=C3)CCCNC(=N)N)NC(=O)[C@H](C4=CN=CC=C4)NC(=O)[C@H](CC5=CC=C(C=C5)Cl)NC(=O)[C@H](CC6=CC7=CC=CC=C7C=C6)NC(=O)C)C(=O)N)CCCNC(=N)N

>  <InChI Std. ID>
InChI=1S/C68H87ClN20O12/c1-37(2)29-48-59(94)82-47(16-9-27-78-68(73)74)66(101)89-28-10-17-53(89)63(98)86-52(57(70)92)36-79-54(91)33-51(61(96)81-46(15-8-26-77-67(71)72)58(93)87-55(64(99)84-48)43-13-6-24-75-34-43)85-65(100)56(44-14-7-25-76-35-44)88-62(97)50(31-39-19-22-45(69)23-20-39)83-60(95)49(80-38(3)90)32-40-18-21-41-11-4-5-12-42(41)30-40/h4-7,11-14,18-25,30,34-35,37,46-53,55-56H,8-10,15-17,26-29,31-33,36H2,1-3H3,(H2,70,92)(H,79,91)(H,80,90)(H,81,96)(H,82,94)(H,83,95)(H,84,99)(H,85,100)(H,86,98)(H,87,93)(H,88,97)(H4,71,72,77)(H4,73,74,78)/t46-,47-,48-,49-,50-,51-,52-,53-,55-,56-/m0/s1

>  <InChI Key>
BCDOFJJBMMNYAV-GCWQVHQSSA-N

