Mrv1533006031515572D
80 82 0 0 0 0 999 V2000
-1.5793 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5793 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2938 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2938 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0082 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7227 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4372 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1516 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8661 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8661 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5806 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.2951 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2951 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5806 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5806 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8661 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8661 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5806 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1516 3.3000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
-5.1516 1.6500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
-8.0095 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0095 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.7240 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.4385 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4385 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.1529 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.1529 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.8674 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-11.5819 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.5819 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.2964 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.0108 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.2964 -1.6500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
-3.7227 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4372 -2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0082 -2.0625 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
-0.8648 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1504 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1504 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5640 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5640 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2785 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9930 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7074 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4219 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4219 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7074 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9930 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2785 -2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7074 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9930 -3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1364 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8508 -0.8250 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
4.4383 -1.5394 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2633 -0.1105 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
5.5653 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2798 -0.8250 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
6.6923 -1.5394 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8673 -0.1105 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
6.9943 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7087 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4232 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5094 0.4079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3164 0.5795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7289 -0.1349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1769 -0.7480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.5494 -0.2211 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11.0343 0.4462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8548 0.3600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1903 -0.3936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0108 -0.4799 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.7054 -1.0611 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10.8849 -0.9748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4000 -1.6423 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.6520 1.3331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8963 0.9600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7074 0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9930 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2785 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9930 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 2 0 0 0 0
3 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 2 0 0 0 0
9 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
16 20 1 0 0 0 0
12 21 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
24 26 1 0 0 0 0
26 27 2 0 0 0 0
26 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
29 31 1 0 0 0 0
31 32 2 0 0 0 0
31 33 1 0 0 0 0
6 34 1 0 0 0 0
34 35 2 0 0 0 0
34 36 1 0 0 0 0
2 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 2 0 0 0 0
38 40 1 0 0 0 0
40 41 1 0 0 0 0
40 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 1 0 0 0 0
43 48 1 0 0 0 0
48 49 1 0 0 0 0
47 50 1 0 0 0 0
50 51 1 0 0 0 0
45 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 2 0 0 0 0
53 55 1 0 0 0 0
53 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 2 0 0 0 0
57 59 1 0 0 0 0
57 60 1 0 0 0 0
60 61 1 0 0 0 0
61 62 1 0 0 0 0
62 63 1 0 0 0 0
63 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 1 0 0 0 0
62 66 1 0 0 0 0
65 67 1 0 0 0 0
67 68 1 0 0 0 0
68 69 2 0 0 0 0
69 70 1 0 0 0 0
70 71 2 0 0 0 0
70 72 1 0 0 0 0
72 73 1 0 0 0 0
67 73 1 0 0 0 0
73 74 2 0 0 0 0
64 75 1 0 0 0 0
63 76 1 0 0 0 0
44 77 1 0 0 0 0
77 78 1 0 0 0 0
78 79 2 0 0 0 0
78 80 1 0 0 0 0
M CHG 6 19 -1 20 1 33 -1 36 -1 55 -1 59 -1
M END
> <DATABASE_ID>
M2MDB006368
> <DATABASE_NAME>
M2MDB
> <SMILES>
CC(NC(=O)C(C)NC(=O)C(CCCC([NH3+])C([O-])=O)NC(=O)CCC(NC(=O)C(C)NC(=O)C(C)OC1C(O)C(CO)OC(OP([O-])(=O)OP([O-])(=O)OCC2OC(C(O)C2O)N2C=CC(=O)NC2=O)C1NC(C)=O)C([O-])=O)C([O-])=O
> <INCHI_IDENTIFIER>
InChI=1S/C41H65N9O28P2/c1-15(32(58)45-17(3)37(62)63)44-35(61)21(8-6-7-20(42)38(64)65)47-25(53)10-9-22(39(66)67)48-33(59)16(2)43-34(60)18(4)74-31-27(46-19(5)52)40(76-23(13-51)29(31)56)77-80(71,72)78-79(69,70)73-14-24-28(55)30(57)36(75-24)50-12-11-26(54)49-41(50)68/h11-12,15-18,20-24,27-31,36,40,51,55-57H,6-10,13-14,42H2,1-5H3,(H,43,60)(H,44,61)(H,45,58)(H,46,52)(H,47,53)(H,48,59)(H,62,63)(H,64,65)(H,66,67)(H,69,70)(H,71,72)(H,49,54,68)/p-4
> <INCHI_KEY>
IMWOXEZVYQDRDF-UHFFFAOYSA-J
> <FORMULA>
C41H61N9O28P2
> <MOLECULAR_WEIGHT>
1189.924
> <EXACT_MASS>
1189.312320676
> <JCHEM_ACCEPTOR_COUNT>
25
> <JCHEM_ATOM_COUNT>
141
> <JCHEM_AVERAGE_POLARIZABILITY>
106.97950445662583
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
12
> <JCHEM_FORMAL_CHARGE>
-4
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-azaniumyl-6-[4-carboxylato-4-(2-{2-[(2-{[({[5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphonato}oxy)phosphinato]oxy}-3-acetamido-5-hydroxy-6-(hydroxymethyl)oxan-4-yl)oxy]propanamido}propanamido)butanamido]-6-({1-[(1-carboxylatoethyl)carbamoyl]ethyl}carbamoyl)hexanoate
> <ALOGPS_LOGP>
-0.99
> <JCHEM_LOGP>
-9.625220915211136
> <ALOGPS_LOGS>
-2.85
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4
> <JCHEM_PKA>
2.1055280381732504
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.5175241986754013
> <JCHEM_PKA_STRONGEST_BASIC>
9.304108388719676
> <JCHEM_POLAR_SURFACE_AREA>
588.6000000000001
> <JCHEM_REFRACTIVITY>
294.86700000000013
> <JCHEM_ROTATABLE_BOND_COUNT>
31
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.86e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-ammonio-6-(4-carboxylato-4-{2-[2-({2-[({[5-(2,4-dioxo-3H-pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphonato}oxyphosphinato)oxy]-3-acetamido-5-hydroxy-6-(hydroxymethyl)oxan-4-yl}oxy)propanamido]propanamido}butanamido)-6-({1-[(1-carboxylatoethyl)carbamoyl]ethyl}carbamoyl)hexanoate
> <JCHEM_VEBER_RULE>
0
> <MET_ID>
ECMDB24251
> <GENERIC_NAME>
UDP-N-acetyl-α-D-muramoyl-L-alanyl-γ-D-glutamyl-meso-2,6-diaminopimeloyl-D-alanyl-D-alanine
$$$$