Mrv1652309042000132D 44 48 0 0 0 0 999 V2000 9995.5688 9998.0521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9997.3578 9998.0438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9997.8653 9999.9046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9998.5818 9999.4911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9999.2961 9999.9046 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 10000.0167 9999.5054 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10000.7302 9999.9168 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 10001.4459 9999.5054 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10002.1573 9999.9168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10002.6358 9998.0583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10004.4258 9998.0663 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10007.0717 9999.5177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10007.7873 9999.9292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10007.0717 9998.6928 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10000.317810000.6318 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10001.142710000.6318 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 9998.882710000.6194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9999.707610000.6194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10003.5378 9999.9992 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10002.8704 9999.5142 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10003.1253 9998.7296 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10003.9503 9998.7296 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10004.2052 9999.5142 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9996.4809 9999.9854 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9996.0684 9998.7158 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9996.8934 9998.7158 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9997.1483 9999.5004 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10006.351610000.7420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10005.637110001.1544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10004.922610000.7419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10004.9225 9999.9170 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 10005.6370 9999.5044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10006.3516 9999.9170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9993.033010000.2714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9992.6975 9999.5178 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9993.1825 9998.8503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9994.0029 9998.9365 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9994.3385 9999.6901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9993.853510000.3577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9992.548010000.9388 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9995.1231 9999.9450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9995.123110000.7700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9994.338610001.0250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9995.7905 9999.4600 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 17 2 0 0 0 0 5 18 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 15 2 0 0 0 0 7 16 1 0 0 0 0 8 9 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 19 20 1 0 0 0 0 19 23 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 24 27 1 0 0 0 0 25 1 1 1 0 0 0 27 3 1 6 0 0 0 26 2 1 1 0 0 0 20 9 1 1 0 0 0 22 11 1 6 0 0 0 21 10 1 6 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 32 33 2 0 0 0 0 33 28 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 23 31 1 1 0 0 0 33 12 1 0 0 0 0 38 39 2 0 0 0 0 39 34 1 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 37 38 1 0 0 0 0 34 40 1 0 0 0 0 42 43 2 0 0 0 0 39 43 1 0 0 0 0 41 42 1 0 0 0 0 38 41 1 0 0 0 0 44 41 1 6 0 0 0 44 25 1 0 0 0 0 24 44 1 0 0 0 0 M CHG 2 16 -1 31 1 M END > <DATABASE_ID> CDB004868 > <DATABASE_NAME> CDB > <SMILES> NC(=O)C1=C[N+](=CC=C1)[C@@H]1O[C@H](COP([O-])(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=NC3=C2N=CN=C3N)[C@@H](O)[C@H]1O > <INCHI_IDENTIFIER> InChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1 > <INCHI_KEY> BAWFJGJZGIEFAR-NNYOXOHSSA-N > <FORMULA> C21H27N7O14P2 > <MOLECULAR_WEIGHT> 663.4251 > <EXACT_MASS> 663.109121631 > <JCHEM_ACCEPTOR_COUNT> 16 > <JCHEM_ATOM_COUNT> 71 > <JCHEM_AVERAGE_POLARIZABILITY> 58.49654791808598 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 8 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> 1-[(2R,3R,4S,5R)-5-({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono}oxy)(hydroxy)phosphoryl]oxy}methyl)-3,4-dihydroxyoxolan-2-yl]-3-(C-hydroxycarbonimidoyl)-1lambda5-pyridin-1-ylium > <ALOGPS_LOGP> -1.20 > <JCHEM_LOGP> -10.450079715707801 > <ALOGPS_LOGS> -2.52 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 5 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 3.1760493834094485 > <JCHEM_PKA_STRONGEST_ACIDIC> 1.853072495787547 > <JCHEM_PKA_STRONGEST_BASIC> 6.382433210111532 > <JCHEM_POLAR_SURFACE_AREA> 322.08000000000004 > <JCHEM_REFRACTIVITY> 151.81179999999998 > <JCHEM_ROTATABLE_BOND_COUNT> 11 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 2.14e+00 g/l > <JCHEM_TRADITIONAL_IUPAC> 1-[(2R,3R,4S,5R)-5-{[({[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono}oxy(hydroxy)phosphoryl)oxy]methyl}-3,4-dihydroxyoxolan-2-yl]-3-(C-hydroxycarbonimidoyl)-1lambda5-pyridin-1-ylium > <JCHEM_VEBER_RULE> 0 > <Cannabis Database ID> CDB004868 > <GENERIC_NAME> NAD $$$$