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Showing structure for #
Mrv1652307172022512D 16 16 0 0 0 0 999 V2000 9999.5865 9999.9229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9999.5865 9998.2735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10001.0150 9997.4486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10002.4446 9999.9236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10002.4480 9998.2712 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10001.7300 9999.5110 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10001.7300 9998.6860 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10001.0154 9998.2735 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10000.3010 9998.6860 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10000.3009 9999.5110 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10001.0155 9999.9236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9998.8719 9999.5106 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9998.1580 9999.9241 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 9998.570610000.6384 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9997.4420 9999.5106 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9997.745310000.6384 0.0000 O 0 0 0 0 0 0 0 0 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 1 0 0 0 0 6 11 1 0 0 0 0 10 11 1 0 0 0 0 10 1 1 1 0 0 0 9 2 1 6 0 0 0 8 3 1 1 0 0 0 6 4 1 6 0 0 0 7 5 1 6 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 1 12 1 0 0 0 0 M END > <DATABASE_ID> YMDB00044 > <DATABASE_NAME> YMDB > <SMILES> N[C@H]1[C@@H](O)O[C@H](COP(O)(O)=O)[C@@H](O)[C@@H]1O > <INCHI_IDENTIFIER> InChI=1S/C6H14NO8P/c7-3-5(9)4(8)2(15-6(3)10)1-14-16(11,12)13/h2-6,8-10H,1,7H2,(H2,11,12,13)/t2-,3-,4-,5-,6+/m1/s1 > <INCHI_KEY> XHMJOUIAFHJHBW-UKFBFLRUSA-N > <FORMULA> C6H14NO8P > <MOLECULAR_WEIGHT> 259.151 > <EXACT_MASS> 259.045702941 > <JCHEM_ACCEPTOR_COUNT> 8 > <JCHEM_ATOM_COUNT> 30 > <JCHEM_AVERAGE_POLARIZABILITY> 21.419863006161435 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 6 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> {[(2R,3S,4R,5R,6S)-5-amino-3,4,6-trihydroxyoxan-2-yl]methoxy}phosphonic acid > <ALOGPS_LOGP> -2.60 > <JCHEM_LOGP> -4.1756722937241015 > <ALOGPS_LOGS> -0.87 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 1 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 6.244475918446593 > <JCHEM_PKA_STRONGEST_ACIDIC> 1.2231700437457214 > <JCHEM_PKA_STRONGEST_BASIC> 8.234242859039174 > <JCHEM_POLAR_SURFACE_AREA> 162.70000000000002 > <JCHEM_REFRACTIVITY> 48.453799999999994 > <JCHEM_ROTATABLE_BOND_COUNT> 3 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 3.48e+01 g/l > <JCHEM_TRADITIONAL_IUPAC> α-D-glucosamine 6-phosphate > <JCHEM_VEBER_RULE> 0 $$$$
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Structure for #<Compound:0xa7712738>