Mrv0541 02231219172D 22 24 0 0 1 0 999 V2000 17.8919 -5.4689 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.8305 -4.5750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.8274 -6.3698 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 18.6776 -3.4053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.6244 -9.2353 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.1194 -6.9216 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 18.1194 -8.2493 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.6244 -6.7603 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.9099 -7.9979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.1955 -6.7603 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.3758 -6.1373 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 19.1609 -5.8837 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 19.1623 -5.0587 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 18.3781 -4.8024 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 17.3387 -7.1728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1245 -4.0174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6010 -7.5853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3387 -7.9979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6244 -8.4104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3758 -9.0335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9099 -7.1728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1955 -8.4104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 14 1 0 0 0 0 13 2 1 1 0 0 0 12 3 1 1 0 0 0 4 16 1 0 0 0 0 5 19 2 0 0 0 0 11 6 1 6 0 0 0 6 15 1 0 0 0 0 6 17 2 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 7 20 1 0 0 0 0 8 15 1 0 0 0 0 8 21 2 0 0 0 0 9 19 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 10 21 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 16 1 6 0 0 0 15 18 2 0 0 0 0 18 19 1 0 0 0 0 M CHG 2 3 -1 6 1 M END > <DATABASE_ID> FDB022767 > <DATABASE_NAME> foodb > <SMILES> CN1C=[N+]([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2[O-])C2=C1C(=O)N(C)C(N)=N2 > <INCHI_IDENTIFIER> InChI=1S/C12H17N5O5/c1-15-4-17(11-8(20)7(19)5(3-18)22-11)9-6(15)10(21)16(2)12(13)14-9/h4-5,7-8,11,18-19H,3H2,1-2H3,(H2,13,14)/t5-,7-,8-,11-/m1/s1 > <INCHI_KEY> AISVAXNALHBFPC-IOSLPCCCSA-N > <FORMULA> C12H17N5O5 > <MOLECULAR_WEIGHT> 311.2939 > <EXACT_MASS> 311.122968679 > <JCHEM_ACCEPTOR_COUNT> 7 > <JCHEM_AVERAGE_POLARIZABILITY> 30.553187405530203 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 3 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> 2-amino-9-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-oxidooxolan-2-yl]-1,7-dimethyl-6-oxo-6,7-dihydro-1H-9λ⁵-purin-9-ylium > <ALOGPS_LOGP> -1.78 > <JCHEM_LOGP> -6.496719652138412 > <ALOGPS_LOGS> -1.77 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 3 > <JCHEM_PHYSIOLOGICAL_CHARGE> 1 > <JCHEM_PKA> 13.67125751347482 > <JCHEM_PKA_STRONGEST_ACIDIC> 11.717903516807619 > <JCHEM_PKA_STRONGEST_BASIC> 1.2511932127438992 > <JCHEM_POLAR_SURFACE_AREA> 140.25 > <JCHEM_REFRACTIVITY> 85.26080000000002 > <JCHEM_ROTATABLE_BOND_COUNT> 2 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 6.18e+00 g/l > <JCHEM_TRADITIONAL_IUPAC> 2-amino-9-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-oxidooxolan-2-yl]-1,7-dimethyl-6-oxo-9λ⁵-purin-9-ylium > <JCHEM_VEBER_RULE> 0 > <FOODB_ID> FDB022767 > <GENERIC_NAME> 1,7-Dimethylguanosine $$$$