Mrv0541 07091216192D 20 22 0 0 1 0 999 V2000 14.5928 -9.4217 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.8435 -8.6798 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.7753 -9.4217 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.8504 -10.1979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.6301 -8.4222 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.1737 -8.1818 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5211 -8.6489 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.5246 -10.2014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.1875 -10.6823 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 16.2484 -8.9752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8019 -7.6150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7346 -8.3912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7679 -11.2628 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5932 -11.2628 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.0384 -8.7142 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.0835 -9.7824 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.5850 -7.3505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1197 -8.9409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.2101 -7.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9967 -7.6459 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 6 0 0 0 2 5 1 1 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 6 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 7 12 1 1 0 0 0 9 13 1 0 0 0 0 9 14 2 0 0 0 0 10 15 1 0 0 0 0 10 16 2 0 0 0 0 11 17 2 0 0 0 0 12 18 1 0 0 0 0 15 19 2 0 0 0 0 19 20 1 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 17 19 1 0 0 0 0 M END > <DATABASE_ID> M2MDB001543 > <DATABASE_NAME> M2MDB > <SMILES> NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](CO)[C@H]2OP(O)(=O)O[C@@H]12 > <INCHI_IDENTIFIER> InChI=1S/C9H12N3O7P/c10-5-1-2-12(9(14)11-5)8-7-6(4(3-13)17-8)18-20(15,16)19-7/h1-2,4,6-8,13H,3H2,(H,15,16)(H2,10,11,14)/t4-,6-,7-,8-/m1/s1 > <INCHI_KEY> NMPZCCZXCOMSDQ-XVFCMESISA-N > <FORMULA> C9H12N3O7P > <MOLECULAR_WEIGHT> 305.1812 > <EXACT_MASS> 305.041286265 > <JCHEM_ACCEPTOR_COUNT> 7 > <JCHEM_AVERAGE_POLARIZABILITY> 25.581594232724463 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 3 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> 1-[(3aR,4R,6R,6aR)-2-hydroxy-6-(hydroxymethyl)-2-oxo-tetrahydro-2H-2λ⁵-furo[3,4-d][1,3,2]dioxaphosphol-4-yl]-4-amino-1,2-dihydropyrimidin-2-one > <ALOGPS_LOGP> -1.78 > <JCHEM_LOGP> -2.2562422969105067 > <ALOGPS_LOGS> -1.17 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 3 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 14.584903044550341 > <JCHEM_PKA_STRONGEST_ACIDIC> -0.6486125153578648 > <JCHEM_PKA_STRONGEST_BASIC> 1.764223084638504 > <JCHEM_POLAR_SURFACE_AREA> 143.91 > <JCHEM_REFRACTIVITY> 61.63870000000001 > <JCHEM_ROTATABLE_BOND_COUNT> 2 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 2.05e+01 g/l > <JCHEM_TRADITIONAL_IUPAC> 2',3'-cyclic cmp > <JCHEM_VEBER_RULE> 0 > <MET_ID> ECMDB21134 > <GENERIC_NAME> 2',3'-Cyclic CMP $$$$