1627 Mrv1652304032007112D 29 30 0 0 1 0 999 V2000 4.9509 -2.2084 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.2365 -0.9709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0930 -0.5584 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0930 -2.2084 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5220 -3.0334 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8075 1.5042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5220 1.9167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0372 2.7372 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2365 0.6792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2567 2.1942 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9509 1.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7047 1.5811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8442 2.9087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5220 -0.5584 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5220 0.2666 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8075 -0.9709 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.0772 2.1080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8075 -1.7959 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2365 1.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5220 -2.2084 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8075 0.6792 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2365 -1.7959 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4241 3.2892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5621 2.7754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0930 0.2666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3826 2.6891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6655 -1.7959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0936 -0.2284 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8080 -1.4659 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 1 27 1 0 0 0 0 2 14 1 0 0 0 0 2 22 1 0 0 0 0 16 3 1 1 0 0 0 18 4 1 1 0 0 0 20 5 1 6 0 0 0 21 6 1 1 0 0 0 7 19 2 0 0 0 0 8 11 1 0 0 0 0 8 13 1 0 0 0 0 8 23 1 0 0 0 0 15 9 1 1 0 0 0 9 19 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 17 1 6 0 0 0 11 12 1 0 0 0 0 11 19 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 28 1 6 0 0 0 15 21 1 0 0 0 0 16 18 1 0 0 0 0 17 24 1 0 0 0 0 18 20 1 0 0 0 0 20 22 1 0 0 0 0 21 25 1 0 0 0 0 22 29 1 1 0 0 0 24 26 1 0 0 0 0 M END > <DATABASE_ID> BMDB0063638 > <DATABASE_NAME> bmdb > <SMILES> [H][C@@]1(O[C@]([H])([C@H](NC(=O)C2C[C@@H](CCC)CN2C)[C@@H](C)O)[C@H](O)[C@H](O)[C@H]1O)SC > <INCHI_IDENTIFIER> InChI=1S/C18H34N2O6S/c1-5-6-10-7-11(20(3)8-10)17(25)19-12(9(2)21)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,21-24H,5-8H2,1-4H3,(H,19,25)/t9-,10-,11?,12-,13+,14-,15-,16-,18-/m1/s1 > <INCHI_KEY> OJMMVQQUTAEWLP-ISVUEQNNSA-N > <FORMULA> C18H34N2O6S > <MOLECULAR_WEIGHT> 406.537 > <EXACT_MASS> 406.21375752 > <JCHEM_ACCEPTOR_COUNT> 7 > <JCHEM_ATOM_COUNT> 61 > <JCHEM_AVERAGE_POLARIZABILITY> 43.64914461741612 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 5 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 1 > <JCHEM_IUPAC> (4R)-N-[(1R,2R)-2-hydroxy-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(methylsulfanyl)oxan-2-yl]propyl]-1-methyl-4-propylpyrrolidine-2-carboxamide > <ALOGPS_LOGP> 0.50 > <JCHEM_LOGP> -0.3168542156666674 > <ALOGPS_LOGS> -1.14 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 2 > <JCHEM_PHYSIOLOGICAL_CHARGE> 1 > <JCHEM_PKA> 12.97495708231908 > <JCHEM_PKA_STRONGEST_ACIDIC> 12.365502680731499 > <JCHEM_PKA_STRONGEST_BASIC> 7.970140139750563 > <JCHEM_POLAR_SURFACE_AREA> 122.49 > <JCHEM_REFRACTIVITY> 102.6663 > <JCHEM_ROTATABLE_BOND_COUNT> 7 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 2.93e+01 g/l > <JCHEM_TRADITIONAL_IUPAC> lincomycin > <JCHEM_VEBER_RULE> 0 > <BMDB_ID> BMDB0063638 > <GENERIC_NAME> Lincomycin $$$$