Mrv1652311131907572D 22 22 0 0 0 0 999 V2000 9985.8394 9985.0642 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9986.5531 9985.4756 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9987.2688 9985.0642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9987.9824 9985.4756 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9986.5531 9986.3007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9985.8394 9984.2391 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9984.4098 9984.2391 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9983.6953 9983.8255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9982.9808 9984.2391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9983.6953 9983.0005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9982.9788 9985.0642 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9984.4098 9987.5383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9983.6953 9987.9508 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9985.1243 9987.9508 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9985.1243 9987.1258 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9985.1243 9984.6506 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9984.4098 9986.7122 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9983.6964 9986.3003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9983.6964 9985.4764 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9984.4098 9985.0646 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9985.1233 9985.4764 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9985.1233 9986.3003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 1 0 0 0 2 3 1 0 0 0 0 2 5 1 6 0 0 0 3 4 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 17 22 1 0 0 0 0 21 22 1 0 0 0 0 1 21 1 0 0 0 0 21 16 1 6 0 0 0 20 7 1 6 0 0 0 19 11 1 1 0 0 0 17 12 1 0 0 0 0 17 15 1 6 0 0 0 M END > <DATABASE_ID> LMDB00107 > <DATABASE_NAME> LMDB > <SMILES> [H][C@]1(O[C@@](O)(C[C@H](O)[C@H]1NC(C)=O)C(O)=O)[C@H](O)[C@H](O)CO > <INCHI_IDENTIFIER> InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11-/m0/s1 > <INCHI_KEY> SQVRNKJHWKZAKO-PFQGKNLYSA-N > <FORMULA> C11H19NO9 > <MOLECULAR_WEIGHT> 309.2699 > <EXACT_MASS> 309.105981211 > <JCHEM_ACCEPTOR_COUNT> 9 > <JCHEM_ATOM_COUNT> 40 > <JCHEM_AVERAGE_POLARIZABILITY> 27.818468332190793 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 7 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2S,4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid > <ALOGPS_LOGP> -2.78 > <JCHEM_LOGP> -3.5639375190000004 > <ALOGPS_LOGS> -0.13 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 1 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 11.10700253474434 > <JCHEM_PKA_STRONGEST_ACIDIC> 2.9966581465692994 > <JCHEM_PKA_STRONGEST_BASIC> -1.3430861642982186 > <JCHEM_POLAR_SURFACE_AREA> 176.78 > <JCHEM_REFRACTIVITY> 63.7814 > <JCHEM_ROTATABLE_BOND_COUNT> 5 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 2.27e+02 g/l > <JCHEM_TRADITIONAL_IUPAC> β-neu5ac > <JCHEM_VEBER_RULE> 0 > <LMDB_ID> LMDB00107 > <GENERIC_NAME> N-Acetylneuraminic acid $$$$