
  Mrv1572009141513002D          

160163  0  0  0  0            999 V2000
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108109  1  0  0  0  0
109110  1  0  0  0  0
108111  1  0  0  0  0
111112  1  0  0  0  0
112113  1  0  0  0  0
112114  2  0  0  0  0
112115  1  0  0  0  0
115116  1  0  0  0  0
116117  1  0  0  0  0
117118  1  0  0  0  0
107119  1  0  0  0  0
119120  1  0  0  0  0
119121  1  0  0  0  0
121122  1  0  0  0  0
121123  1  0  0  0  0
102123  1  0  0  0  0
100124  1  0  0  0  0
 88124  1  0  0  0  0
 85125  1  0  0  0  0
 33125  1  0  0  0  0
125126  1  0  0  0  0
126127  1  0  0  0  0
127128  1  0  0  0  0
127129  1  0  0  0  0
127130  2  0  0  0  0
 34131  1  0  0  0  0
131132  1  0  0  0  0
132133  1  0  0  0  0
133134  1  0  0  0  0
134135  1  0  0  0  0
135136  1  0  0  0  0
136137  1  0  0  0  0
137138  1  0  0  0  0
138139  1  0  0  0  0
139140  1  0  0  0  0
140141  1  0  0  0  0
141142  1  0  0  0  0
142143  1  0  0  0  0
143144  1  0  0  0  0
144145  1  0  0  0  0
145146  1  0  0  0  0
146147  1  0  0  0  0
136148  2  0  0  0  0
134149  1  0  0  0  0
149150  1  0  0  0  0
150151  1  0  0  0  0
151152  1  0  0  0  0
152153  1  0  0  0  0
153154  1  0  0  0  0
154155  1  0  0  0  0
155156  1  0  0  0  0
156157  1  0  0  0  0
157158  1  0  0  0  0
158159  1  0  0  0  0
132160  2  0  0  0  0
M  CHG  8  43  -1  44  -1  90  -1 104  -1 113  -1 118   1 128  -1 129  -1
M  RAD  1 118   2
M  END
> <DATABASE_ID>
M2MDB001750

> <DATABASE_NAME>
M2MDB

> <SMILES>
CCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCC)CC(=O)OC1C(NC(=O)CC(CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)C(OCC2OC(OP([O-])([O-])=O)C(NC(=O)CC(O)CCCCCCCCCCC)C(OC(=O)CC(O)CCCCCCCCCCC)C2O)OC(COC2(CC(OC3(CC(O)C(O)C(O3)C(CO)OP([O-])(=O)OCC[N+])C([O-])=O)C(O)C(O2)C(O)CO)C([O-])=O)C1OP([O-])([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C112H206N3O42P3/c1-7-13-19-25-31-37-38-44-50-56-62-68-94(125)147-84(66-60-54-48-42-35-29-23-17-11-5)74-96(127)151-106-98(115-92(123)73-83(65-59-53-47-41-34-28-22-16-10-4)146-93(124)67-61-55-49-43-36-30-24-18-12-6)107(143-79-89-101(130)105(150-95(126)72-82(119)64-58-52-46-40-33-27-21-15-9-3)97(108(148-89)157-159(138,139)140)114-91(122)71-81(118)63-57-51-45-39-32-26-20-14-8-2)149-90(104(106)156-158(135,136)137)80-144-111(109(131)132)76-87(100(129)102(153-111)86(121)77-116)152-112(110(133)134)75-85(120)99(128)103(154-112)88(78-117)155-160(141,142)145-70-69-113/h81-90,97-108,116-121,128-130H,7-80H2,1-6H3,(H,114,122)(H,115,123)(H,131,132)(H,133,134)(H,141,142)(H2,135,136,137)(H2,138,139,140)/q+1/p-7

> <INCHI_KEY>
FBBLZLDSYGPWQW-UHFFFAOYSA-G

> <FORMULA>
C112H199N3O42P3

> <MOLECULAR_WEIGHT>
2352.728

> <EXACT_MASS>
2351.277394933

> <JCHEM_ACCEPTOR_COUNT>
34

> <JCHEM_ATOM_COUNT>
359

> <JCHEM_AVERAGE_POLARIZABILITY>
260.28168275415703

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
-6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[1-(6-carboxylato-6-{[2-carboxylato-6-(1,2-dihydroxyethyl)-2-({5-[3-(dodecanoyloxy)tetradecanamido]-6-{[3-hydroxy-5-(3-hydroxytetradecanamido)-4-[(3-hydroxytetradecanoyl)oxy]-6-(phosphonatooxy)oxan-2-yl]methoxy}-3-(phosphonatooxy)-4-{[3-(tetradecanoyloxy)tetradecanoyl]oxy}oxan-2-yl}methoxy)-5-hydroxyoxan-4-yl]oxy}-3,4-dihydroxyoxan-2-yl)-2-hydroxyethyl phosphonato]oxy}ethyl)azaniumyl

> <ALOGPS_LOGP>
3.54

> <JCHEM_LOGP>
19.567686268124053

> <ALOGPS_LOGS>
-4.79

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-6

> <JCHEM_PKA>
1.1969474273800458

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.5744069974994441

> <JCHEM_POLAR_SURFACE_AREA>
716.8300000000003

> <JCHEM_REFRACTIVITY>
601.4420999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
103

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.07e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-{[1-(6-carboxylato-6-{[2-carboxylato-6-(1,2-dihydroxyethyl)-2-({5-[3-(dodecanoyloxy)tetradecanamido]-6-{[3-hydroxy-5-(3-hydroxytetradecanamido)-4-[(3-hydroxytetradecanoyl)oxy]-6-(phosphonatooxy)oxan-2-yl]methoxy}-3-(phosphonatooxy)-4-{[3-(tetradecanoyloxy)tetradecanoyl]oxy}oxan-2-yl}methoxy)-5-hydroxyoxan-4-yl]oxy}-3,4-dihydroxyoxan-2-yl)-2-hydroxyethyl phosphonato]oxy}ethyl)ammonio

> <JCHEM_VEBER_RULE>
0

$$$$
