Mrv1652311071919382D 20 20 0 0 0 0 999 V2000 9998.231410000.2066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9998.2304 9998.5569 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10001.084710000.2049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10001.0857 9998.5587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9998.9431 9999.7941 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9998.9430 9998.9691 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9999.6576 9998.5566 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10000.3720 9998.9691 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10000.3721 9999.7941 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9999.657510000.2067 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9999.657610001.0289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10000.372310001.4410 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 9999.960310002.1534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10001.087110001.0289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10000.784310002.1534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9999.6575 9997.7330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9998.9428 9997.3209 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 9999.3548 9996.6085 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9998.2280 9997.7330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9998.5308 9996.6085 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 5 1 1 1 0 0 0 6 2 1 6 0 0 0 8 4 1 6 0 0 0 9 3 1 6 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 10 11 1 6 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 7 16 1 1 0 0 0 M END > <DATABASE_ID> YMDB00852 > <DATABASE_NAME> YMDB > <SMILES> O[C@H]1[C@@H](O)[C@@H](OP(O)(O)=O)[C@H](O)[C@@H](O)[C@@H]1OP(O)(O)=O > <INCHI_IDENTIFIER> InChI=1S/C6H14O12P2/c7-1-2(8)6(18-20(14,15)16)4(10)3(9)5(1)17-19(11,12)13/h1-10H,(H2,11,12,13)(H2,14,15,16)/t1-,2-,3-,4+,5+,6+/m1/s1 > <INCHI_KEY> PELZSPZCXGTUMR-RTPHHQFDSA-N > <FORMULA> C6H14O12P2 > <MOLECULAR_WEIGHT> 340.1157 > <EXACT_MASS> 339.996048936 > <JCHEM_ACCEPTOR_COUNT> 10 > <JCHEM_ATOM_COUNT> 34 > <JCHEM_AVERAGE_POLARIZABILITY> 25.09971267523206 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 8 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> {[(1R,2R,3R,4R,5R,6S)-2,3,5,6-tetrahydroxy-4-(phosphonooxy)cyclohexyl]oxy}phosphonic acid > <ALOGPS_LOGP> -1.33 > <JCHEM_LOGP> -4.029141714666666 > <ALOGPS_LOGS> -1.14 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 1 > <JCHEM_PHYSIOLOGICAL_CHARGE> -4 > <JCHEM_PKA> 1.4635394895369545 > <JCHEM_PKA_STRONGEST_ACIDIC> 0.8613145099702861 > <JCHEM_PKA_STRONGEST_BASIC> -3.667896845422092 > <JCHEM_POLAR_SURFACE_AREA> 214.43999999999997 > <JCHEM_REFRACTIVITY> 57.520799999999994 > <JCHEM_ROTATABLE_BOND_COUNT> 4 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 2.44e+01 g/l > <JCHEM_TRADITIONAL_IUPAC> [(1R,2R,3R,4R,5R,6S)-2,3,5,6-tetrahydroxy-4-(phosphonooxy)cyclohexyl]oxyphosphonic acid > <JCHEM_VEBER_RULE> 0 > <YMDB_ID> YMDB00852 > <GENERIC_NAME> 1D-myo-inositol 1,4-bisphosphate > <SYNONYMS> 1d-myo-inositol 1; 1D-myo-Inositol 1,4-bisphosphate; 1D-Myo-inositol 1,4-bisphosphic acid; 4-bisphosphate; D-myo-inositol 1,4-bisphosphate; D-MYO-INOSITOL-1,4-BISPHOSPHATE; inositol 1; inositol 1,4-bisphosphate; myo-inositol 1; myo-inositol 1,4-bisphosphate $$$$