Mrv1652304032007112D 34 37 0 0 1 0 999 V2000 -1.4289 -0.3397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.4853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.3397 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4289 0.4853 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7145 -0.7522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.8978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.3397 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 0.4853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.8978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.7522 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1434 -0.7522 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1434 0.8978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 1.3103 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -0.3397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.5772 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.7228 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.4853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.7228 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.7522 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.9897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.9897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 0.8978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.7228 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.4853 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 1.7228 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.7522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 0.8978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -0.3397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 0.4853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 1.7228 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.1647 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.1647 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.1647 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.5772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 26 2 0 0 0 0 1 2 1 0 0 0 0 2 27 2 0 0 0 0 3 11 1 0 0 0 0 3 31 1 1 0 0 0 3 4 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 1 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 6 16 1 0 0 0 0 5 7 1 0 0 0 0 7 32 1 1 0 0 0 7 8 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 9 2 1 0 0 0 0 9 23 2 0 0 0 0 7 10 1 0 0 0 0 10 1 1 0 0 0 0 10 34 1 1 0 0 0 10 33 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 1 0 0 0 12 17 1 0 0 0 0 12 18 2 0 0 0 0 14 19 1 0 0 0 0 14 17 2 0 0 0 0 15 20 1 0 0 0 0 15 21 1 0 0 0 0 17 22 1 0 0 0 0 22 24 1 0 0 0 0 22 25 2 0 0 0 0 26 28 1 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 28 29 2 0 0 0 0 M END > <DATABASE_ID> BMDB0063640 > <DATABASE_NAME> bmdb > <SMILES> [H][C@@]12C[C@@]3([H])C(=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@H]2N(C)C)C(=O)C1=C(O)C=CC=C1[C@@]3(C)O > <INCHI_IDENTIFIER> InChI=1S/C22H24N2O8/c1-21(31)8-5-4-6-11(25)12(8)16(26)13-9(21)7-10-15(24(2)3)17(27)14(20(23)30)19(29)22(10,32)18(13)28/h4-6,9-10,15,25,27-28,31-32H,7H2,1-3H3,(H2,23,30)/t9-,10-,15-,21+,22-/m0/s1 > <INCHI_KEY> OFVLGDICTFRJMM-WESIUVDSSA-N > <FORMULA> C22H24N2O8 > <MOLECULAR_WEIGHT> 444.4346 > <EXACT_MASS> 444.153265754 > <JCHEM_ACCEPTOR_COUNT> 9 > <JCHEM_ATOM_COUNT> 56 > <JCHEM_AVERAGE_POLARIZABILITY> 42.897711206387584 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 6 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (4S,4aS,5aS,6S,12aS)-4-(dimethylamino)-3,6,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide > <ALOGPS_LOGP> -0.56 > <JCHEM_LOGP> -3.4722906975223595 > <ALOGPS_LOGS> -2.52 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 4 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 7.605245345877575 > <JCHEM_PKA_STRONGEST_ACIDIC> 2.9185580483770153 > <JCHEM_PKA_STRONGEST_BASIC> 8.191513595187935 > <JCHEM_POLAR_SURFACE_AREA> 181.61999999999998 > <JCHEM_REFRACTIVITY> 114.1883 > <JCHEM_ROTATABLE_BOND_COUNT> 2 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.33e+00 g/l > <JCHEM_TRADITIONAL_IUPAC> tetracycline > <JCHEM_VEBER_RULE> 0 > <BMDB_ID> BMDB0063640 > <GENERIC_NAME> Tetracycline $$$$