Mrv0541 05311207062D 43 44 0 0 0 0 999 V2000 -2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 3.3000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4289 4.9500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4289 2.4750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 5.7750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4289 5.7750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7145 6.1875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4289 3.3000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7145 3.7125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7145 2.0625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0000 4.9500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1434 2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 6.1875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 7.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 7.0125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2704 4.0145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4454 2.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 3.3000 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.2822 4.0752 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9592 5.5820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2414 2.6183 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2822 6.5502 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2414 5.6317 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1842 6.8195 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2414 3.1567 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1842 4.3445 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 1.6500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 5.3625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5 1 1 4 0 0 0 6 2 1 4 0 0 0 7 3 1 1 0 0 0 8 4 1 1 0 0 0 11 8 1 0 0 0 0 12 10 1 0 0 0 0 12 11 1 0 0 0 0 13 9 1 0 0 0 0 14 7 1 0 0 0 0 14 13 1 0 0 0 0 15 9 1 0 0 0 0 16 10 1 0 0 0 0 17 5 2 0 0 0 0 9 17 1 6 0 0 0 18 6 2 0 0 0 0 10 18 1 6 0 0 0 19 3 1 0 0 0 0 20 5 1 0 0 0 0 21 6 1 0 0 0 0 11 22 1 6 0 0 0 12 23 1 1 0 0 0 13 24 1 1 0 0 0 15 25 1 1 0 0 0 29 4 1 0 0 0 0 30 7 1 0 0 0 0 30 15 1 0 0 0 0 31 8 1 0 0 0 0 31 16 1 0 0 0 0 14 32 1 6 0 0 0 16 32 1 6 0 0 0 33 26 1 0 0 0 0 33 27 1 0 0 0 0 33 28 2 0 0 0 0 33 29 1 0 0 0 0 7 34 1 6 0 0 0 8 35 1 6 0 0 0 9 36 1 1 0 0 0 10 37 1 1 0 0 0 11 38 1 1 0 0 0 12 39 1 6 0 0 0 13 40 1 6 0 0 0 14 41 1 1 0 0 0 15 42 1 6 0 0 0 16 43 1 1 0 0 0 M END > <DATABASE_ID> M2MDB001353 > <DATABASE_NAME> M2MDB > <SMILES> [H][C@@]1(O)O[C@]([H])(CO)[C@@]([H])(O[C@@]2([H])O[C@]([H])(COP(O)(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])N=C(C)O)[C@]([H])(O)[C@@]1([H])N=C(C)O > <INCHI_IDENTIFIER> InChI=1S/C16H29N2O14P/c1-5(20)17-9-13(24)14(7(3-19)30-15(9)25)32-16-10(18-6(2)21)12(23)11(22)8(31-16)4-29-33(26,27)28/h7-16,19,22-25H,3-4H2,1-2H3,(H,17,20)(H,18,21)(H2,26,27,28)/t7-,8-,9-,10-,11-,12-,13-,14-,15-,16-/m1/s1 > <INCHI_KEY> KYKNQNQCPWDNAK-MVGRPQHISA-N > <FORMULA> C16H29N2O14P > <MOLECULAR_WEIGHT> 504.3802 > <EXACT_MASS> 504.135640158 > <JCHEM_ACCEPTOR_COUNT> 15 > <JCHEM_AVERAGE_POLARIZABILITY> 44.5145616858832 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 9 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> N-[(2R,3R,4R,5S,6R)-5-{[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-[(phosphonooxy)methyl]oxan-2-yl]oxy}-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]ethanimidic acid > <ALOGPS_LOGP> -2.18 > <JCHEM_LOGP> -3.7638030283333332 > <ALOGPS_LOGS> -1.15 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 2 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 6.158936017871049 > <JCHEM_PKA_STRONGEST_ACIDIC> 1.2230141309080471 > <JCHEM_PKA_STRONGEST_BASIC> -3.6272981762194734 > <JCHEM_POLAR_SURFACE_AREA> 260.78 > <JCHEM_REFRACTIVITY> 102.4556 > <JCHEM_ROTATABLE_BOND_COUNT> 8 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 3.56e+01 g/l > <JCHEM_TRADITIONAL_IUPAC> N-[(2R,3R,4R,5S,6R)-5-{[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-[(phosphonooxy)methyl]oxan-2-yl]oxy}-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]ethanimidic acid > <JCHEM_VEBER_RULE> 0 > <MET_ID> ECMDB20547 > <GENERIC_NAME> Diacetylchitobiose-6-phosphate $$$$