
  Mrv0541 08131209362D          

131131  0  0  0  0            999 V2000
   -0.7145   29.2875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   29.2875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   26.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   24.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   21.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   19.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   16.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   27.6375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   25.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   22.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   20.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   17.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   28.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   26.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   25.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   24.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   23.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   21.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   20.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   19.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   18.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   16.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   15.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   28.8750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   26.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   23.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   21.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   18.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026  -10.7250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0026   -4.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1460  -10.3125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7171   -2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.5749   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -9.0750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5737   -9.0750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5737   -5.7750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7171    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2881   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7171   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.4315   -0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7171  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605  -10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7158   -8.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -10.3125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315  -10.7250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -8.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -5.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605  -11.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1624    3.6020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9874    2.1730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0355    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6855    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    2.8875    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    1.6500    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -11.1375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -4.9500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -9.9000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -2.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -9.9000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -9.9000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -6.1875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1868   -0.2195    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4282   -1.1877    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9046   -0.2692    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9618   -1.4570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 29 18  1  0  0  0  0
 30 18  1  0  0  0  0
 31 19  1  4  0  0  0
 32 19  1  0  0  0  0
 33 20  1  4  0  0  0
 34 20  1  0  0  0  0
 35 21  1  4  0  0  0
 36 21  1  0  0  0  0
 37 22  1  4  0  0  0
 38 22  1  0  0  0  0
 39 23  1  4  0  0  0
 40 23  1  0  0  0  0
 41 24  1  4  0  0  0
 42 24  1  0  0  0  0
 43 25  1  4  0  0  0
 44 25  1  0  0  0  0
 45 26  1  4  0  0  0
 46 26  1  0  0  0  0
 47 27  1  4  0  0  0
 48 27  1  0  0  0  0
 49 28  1  0  0  0  0
 50 28  1  0  0  0  0
 52 51  1  0  0  0  0
 53 54  1  4  0  0  0
 56  1  1  0  0  0  0
 56  2  1  0  0  0  0
 56 29  2  0  0  0  0
 57  3  1  0  0  0  0
 57 30  1  0  0  0  0
 57 31  2  0  0  0  0
 58  4  1  0  0  0  0
 58 32  1  0  0  0  0
 58 33  2  0  0  0  0
 59  5  1  0  0  0  0
 59 34  1  0  0  0  0
 59 35  2  0  0  0  0
 60  6  1  0  0  0  0
 60 36  1  0  0  0  0
 60 37  2  0  0  0  0
 61  7  1  0  0  0  0
 61 38  1  0  0  0  0
 61 39  2  0  0  0  0
 62  8  1  0  0  0  0
 62 40  1  0  0  0  0
 62 41  2  0  0  0  0
 63  9  1  0  0  0  0
 63 42  1  0  0  0  0
 63 43  2  0  0  0  0
 64 10  1  0  0  0  0
 64 44  1  0  0  0  0
 64 45  2  0  0  0  0
 65 11  1  0  0  0  0
 65 46  1  0  0  0  0
 65 47  2  0  0  0  0
 66 12  1  0  0  0  0
 66 48  1  0  0  0  0
 66 53  2  0  0  0  0
 67 13  1  1  0  0  0
 68 14  1  1  0  0  0
 69 15  1  6  0  0  0
 70 16  1  1  0  0  0
 71 17  1  4  0  0  0
 72 49  1  0  0  0  0
 73 50  1  0  0  0  0
 74 51  1  0  0  0  0
 75 55  1  1  0  0  0
 76 52  1  0  0  0  0
 78 75  1  0  0  0  0
 79 77  1  0  0  0  0
 79 78  1  0  0  0  0
 80 67  1  0  0  0  0
 81 68  1  0  0  0  0
 82 70  1  0  0  0  0
 83 73  1  0  0  0  0
 84 69  1  0  0  0  0
 85 72  1  0  0  0  0
 86 74  1  0  0  0  0
 87 77  1  0  0  0  0
 72 88  1  1  0  0  0
 89 68  1  0  0  0  0
 89 82  2  0  0  0  0
 90 67  1  0  0  0  0
 90 83  2  0  0  0  0
 91 69  1  0  0  0  0
 91 80  2  0  0  0  0
 92 71  2  0  0  0  0
 77 92  1  6  0  0  0
 73 93  1  1  0  0  0
 93 76  2  0  0  0  0
 74 94  1  1  0  0  0
 94 81  2  0  0  0  0
 95 55  1  0  0  0  0
 96 71  1  0  0  0  0
 76 97  1  4  0  0  0
 78 98  1  6  0  0  0
 80 99  1  4  0  0  0
 81100  1  4  0  0  0
 82101  1  4  0  0  0
 83102  1  4  0  0  0
103 84  2  0  0  0  0
104 84  1  0  0  0  0
105 85  2  0  0  0  0
106 85  1  0  0  0  0
107 86  2  0  0  0  0
108 86  1  0  0  0  0
113 54  1  0  0  0  0
114 70  1  0  0  0  0
 79114  1  1  0  0  0
115 75  1  0  0  0  0
115 87  1  0  0  0  0
 87116  1  1  0  0  0
118109  1  0  0  0  0
118110  2  0  0  0  0
118113  1  0  0  0  0
118117  1  0  0  0  0
119111  1  0  0  0  0
119112  2  0  0  0  0
119116  1  0  0  0  0
119117  1  0  0  0  0
 67120  1  6  0  0  0
 68121  1  6  0  0  0
 69122  1  1  0  0  0
 70123  1  6  0  0  0
 72124  1  1  0  0  0
 73125  1  1  0  0  0
 74126  1  1  0  0  0
 75127  1  6  0  0  0
 77128  1  1  0  0  0
 78129  1  1  0  0  0
 79130  1  6  0  0  0
 87131  1  6  0  0  0
M  END
> <DATABASE_ID>
M2MDB001100

> <DATABASE_NAME>
M2MDB

> <SMILES>
[H][C@@](N)(CCC[C@]([H])(N=C(O)CC[C@@]([H])(N=C(O)[C@]([H])(C)N=C(O)[C@@]([H])(C)O[C@@]1([H])[C@]([H])(O)[C@@]([H])(CO)O[C@@]([H])(OP(O)(=O)OP(O)(=O)OCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)[C@]1([H])N=C(C)O)C(O)=O)C(O)=N[C@]([H])(C)C(O)=N[C@]([H])(C)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C87H143N7O23P2/c1-56(2)29-18-30-57(3)31-19-32-58(4)33-20-34-59(5)35-21-36-60(6)37-22-38-61(7)39-23-40-62(8)41-24-42-63(9)43-25-44-64(10)45-26-46-65(11)47-27-48-66(12)53-54-113-118(109,110)117-119(111,112)116-87-77(92-71(17)96)79(78(98)75(55-95)115-87)114-70(16)82(101)89-68(14)81(100)94-74(86(107)108)51-52-76(97)93-73(50-28-49-72(88)85(105)106)83(102)90-67(13)80(99)91-69(15)84(103)104/h29,31,33,35,37,39,41,43,45,47,53,67-70,72-75,77-79,87,95,98H,18-28,30,32,34,36,38,40,42,44,46,48-52,54-55,88H2,1-17H3,(H,89,101)(H,90,102)(H,91,99)(H,92,96)(H,93,97)(H,94,100)(H,103,104)(H,105,106)(H,107,108)(H,109,110)(H,111,112)/t67-,68+,69-,70-,72-,73+,74-,75-,77-,78-,79-,87+/m1/s1

> <INCHI_KEY>
PNWZQTONLRRPST-OPZGOLSISA-N

> <FORMULA>
C87H143N7O23P2

> <MOLECULAR_WEIGHT>
1717.0469

> <EXACT_MASS>
1715.971056941

> <JCHEM_ACCEPTOR_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
191.18509220421294

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,6S)-2-amino-6-{[(4R)-4-carboxy-1-hydroxy-4-{[(2S)-1-hydroxy-2-{[(2R)-1-hydroxy-2-{[(2R,3S,4R,5R,6S)-3-hydroxy-6-{[hydroxy({hydroxy[(3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl)oxy]phosphoryl}oxy)phosphoryl]oxy}-5-[(1-hydroxyethylidene)amino]-2-(hydroxymethyl)oxan-4-yl]oxy}propylidene]amino}propylidene]amino}butylidene]amino}-6-{[(1R)-1-{[(1R)-1-carboxyethyl]-C-hydroxycarbonimidoyl}ethyl]-C-hydroxycarbonimidoyl}hexanoic acid

> <ALOGPS_LOGP>
3.71

> <JCHEM_LOGP>
16.700202672666666

> <ALOGPS_LOGS>
-5.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
2.8821575056523585

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7155944188550754

> <JCHEM_POLAR_SURFACE_AREA>
494.6700000000001

> <JCHEM_REFRACTIVITY>
469.27639999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
60

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.86e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,6S)-2-amino-6-{[(4R)-4-carboxy-1-hydroxy-4-{[(2S)-1-hydroxy-2-{[(2R)-1-hydroxy-2-{[(2R,3S,4R,5R,6S)-3-hydroxy-6-({hydroxy[hydroxy(3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl)oxyphosphoryl]oxyphosphoryl}oxy)-5-[(1-hydroxyethylidene)amino]-2-(hydroxymethyl)oxan-4-yl]oxy}propylidene]amino}propylidene]amino}butylidene]amino}-6-{[(1R)-1-{[(1R)-1-carboxyethyl]-C-hydroxycarbonimidoyl}ethyl]-C-hydroxycarbonimidoyl}hexanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
