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Quantitative metabolomics services for biomarker discovery and validation.
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Showing structure for #
Mrv1652305271900072D 17 18 0 0 0 0 999 V2000 9992.1384 9990.4102 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9990.3507 9990.4184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9989.8832 9992.2669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9989.1685 9991.8562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9993.3571 9991.0322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9994.7866 9993.5040 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9993.3585 9991.8543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9994.0729 9992.2668 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9994.0729 9993.0919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9993.3585 9993.5045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9992.6440 9993.0919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9992.6440 9992.2668 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9991.2615 9992.3505 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9991.9289 9991.8655 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9991.6741 9991.0808 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9990.8490 9991.0808 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9990.5940 9991.8655 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3 4 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 11 12 1 0 0 0 0 12 7 1 0 0 0 0 7 5 2 0 0 0 0 9 6 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 13 14 1 0 0 0 0 13 17 1 0 0 0 0 15 1 1 1 0 0 0 14 12 1 1 0 0 0 17 3 1 1 0 0 0 16 2 1 6 0 0 0 M END > <DATABASE_ID> M2MDB000033 > <DATABASE_NAME> M2MDB > <SMILES> NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O > <INCHI_IDENTIFIER> InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7+,8-/m1/s1 > <INCHI_KEY> UHDGCWIWMRVCDJ-CCXZUQQUSA-N > <FORMULA> C9H13N3O5 > <MOLECULAR_WEIGHT> 243.2166 > <EXACT_MASS> 243.085520541 > <JCHEM_ACCEPTOR_COUNT> 7 > <JCHEM_ATOM_COUNT> 30 > <JCHEM_AVERAGE_POLARIZABILITY> 22.532482120749137 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 4 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> 4-amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2-dihydropyrimidin-2-one > <ALOGPS_LOGP> -2.18 > <JCHEM_LOGP> -2.7975172843333334 > <ALOGPS_LOGS> -0.74 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 2 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 13.933688762534231 > <JCHEM_PKA_STRONGEST_ACIDIC> 12.553240841265485 > <JCHEM_PKA_STRONGEST_BASIC> -0.06234248538184939 > <JCHEM_POLAR_SURFACE_AREA> 128.61 > <JCHEM_REFRACTIVITY> 54.5448 > <JCHEM_ROTATABLE_BOND_COUNT> 2 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 4.38e+01 g/l > <JCHEM_TRADITIONAL_IUPAC> cytarabine > <JCHEM_VEBER_RULE> 0 $$$$
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Structure for #<Compound:0xae906308>