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Showing structure for #
Mrv1652303262021222D 7 6 0 0 0 0 999 V2000 9990.8842 9990.3497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9990.1699 9990.7611 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 9991.5993 9990.7611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9990.5812 9991.4761 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9989.7563 9991.4761 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9989.4515 9990.3476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9992.3123 9990.3497 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 2 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 M END > <DATABASE_ID> YMDB00772 > <DATABASE_NAME> YMDB > <SMILES> NCCS(O)(=O)=O > <INCHI_IDENTIFIER> InChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6) > <INCHI_KEY> XOAAWQZATWQOTB-UHFFFAOYSA-N > <FORMULA> C2H7NO3S > <MOLECULAR_WEIGHT> 125.147 > <EXACT_MASS> 125.014663785 > <JCHEM_ACCEPTOR_COUNT> 4 > <JCHEM_ATOM_COUNT> 14 > <JCHEM_AVERAGE_POLARIZABILITY> 10.824350988998525 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 2 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> 2-aminoethane-1-sulfonic acid > <ALOGPS_LOGP> -2.19 > <JCHEM_LOGP> -2.6146873946423876 > <ALOGPS_LOGS> -0.08 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 0 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA_STRONGEST_ACIDIC> -1.4937847370487942 > <JCHEM_PKA_STRONGEST_BASIC> 9.343935759428495 > <JCHEM_POLAR_SURFACE_AREA> 80.39 > <JCHEM_REFRACTIVITY> 24.605100000000004 > <JCHEM_ROTATABLE_BOND_COUNT> 2 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 1.05e+02 g/l > <JCHEM_TRADITIONAL_IUPAC> taurine > <JCHEM_VEBER_RULE> 0 $$$$
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Structure for #<Compound:0xae8ca920>