B34 Mrv0541 02241213252D 29 32 0 0 0 0 999 V2000 0.4281 3.2560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0926 2.5023 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.6219 2.9148 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8772 2.2474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5917 2.6599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3061 2.2474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3923 1.8349 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0926 1.1675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8772 1.4224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5917 1.0099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3061 1.4224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1624 0.3828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9470 0.1279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6144 0.6128 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9470 -0.6971 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1624 -0.9520 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0926 -1.7367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4595 -2.3498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8996 -1.9082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3226 -0.2846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1476 -0.2846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6144 -1.1820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3681 -0.8465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4543 -0.0260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2080 0.3096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0355 -1.3314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7892 -0.9958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8754 -0.1754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5753 -1.3649 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 7 2 1 0 0 0 0 8 7 2 0 0 0 0 8 9 1 0 0 0 0 9 4 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 6 1 0 0 0 0 12 8 1 0 0 0 0 13 12 1 0 0 0 0 13 14 2 0 0 0 0 15 13 1 0 0 0 0 16 15 1 0 0 0 0 16 20 1 0 0 0 0 16 29 1 1 0 0 0 16 17 1 6 0 0 0 17 19 1 0 0 0 0 18 17 1 0 0 0 0 20 12 2 0 0 0 0 20 21 1 0 0 0 0 22 15 1 0 0 0 0 23 22 1 0 0 0 0 23 26 1 0 0 0 0 24 23 2 0 0 0 0 25 24 1 0 0 0 0 25 28 2 0 0 0 0 27 26 2 0 0 0 0 28 27 1 0 0 0 0 M END > <DATABASE_ID> DB07414 > <DATABASE_NAME> drugbank > <SMILES> [H][C@@]1(C(C)C)N(CC2=CC=CC=C2)C(=O)C(=C1O)C1=NS(=O)(=O)C2=C1C=CC=C2 > <INCHI_IDENTIFIER> InChI=1S/C21H20N2O4S/c1-13(2)19-20(24)17(21(25)23(19)12-14-8-4-3-5-9-14)18-15-10-6-7-11-16(15)28(26,27)22-18/h3-11,13,19,24H,12H2,1-2H3/t19-/m0/s1 > <INCHI_KEY> InChIKey=XKOAFAIRGVAHRA-IBGZPJMESA-N > <JCHEM_ACCEPTOR_COUNT> 5 > <JCHEM_AVERAGE_POLARIZABILITY> 40.89563881993871 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 1 > <JCHEM_EXACT_MASS> 396.114377828 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_FORMULA> C21H20N2O4S > <JCHEM_GHOSE_FILTER> 1 > <JCHEM_IUPAC> 3-[(5S)-1-benzyl-4-hydroxy-2-oxo-5-(propan-2-yl)-2,5-dihydro-1H-pyrrol-3-yl]-1$l^{6},2-benzothiazole-1,1-dione > <ALOGPS_LOGP> 1.85 > <JCHEM_LOGP> 2.682461912666667 > <ALOGPS_LOGS> -4.14 > <JCHEM_MASS> 396.459 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 4 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 16.035799150829757 > <JCHEM_PKA_STRONGEST_ACIDIC> 6.078700805727401 > <JCHEM_PKA_STRONGEST_BASIC> 0.09451977379470677 > <JCHEM_POLAR_SURFACE_AREA> 87.04 > <JCHEM_REFRACTIVITY> 107.01960000000001 > <JCHEM_ROTATABLE_BOND_COUNT> 4 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 2.89e-02 g/l > <JCHEM_TRADITIONAL_IUPAC> 3-[(5S)-1-benzyl-4-hydroxy-5-isopropyl-2-oxo-5H-pyrrol-3-yl]-1$l^{6},2-benzothiazole-1,1-dione > <JCHEM_VEBER_RULE> 0 > <DRUGBANK_ID> DB07414 > <DRUG_GROUPS> experimental > <GENERIC_NAME> (5S)-1-benzyl-3-(1,1-dioxido-1,2-benzisothiazol-3-yl)-4-hydroxy-5-(1-methylethyl)-1,5-dihydro-2H-pyrrol-2-one $$$$