Mrv1652311081820402D 16 16 0 0 0 0 999 V2000 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6 1 1 0 0 0 0 6 2 1 0 0 0 0 7 3 1 0 0 0 0 7 4 1 0 0 0 0 11 6 1 4 0 0 0 11 8 2 0 0 0 0 12 7 1 4 0 0 0 12 9 2 0 0 0 0 13 8 1 0 0 0 0 13 9 1 0 0 0 0 14 8 1 0 0 0 0 14 10 2 0 0 0 0 15 9 1 0 0 0 0 15 10 1 0 0 0 0 16 5 1 0 0 0 0 16 10 1 0 0 0 0 M END > <DATABASE_ID> BMDB0063633 > <DATABASE_NAME> bmdb > <SMILES> CSC1=NC(NC(N1)=NC(C)C)=NC(C)C > <INCHI_IDENTIFIER> InChI=1S/C10H19N5S/c1-6(2)11-8-13-9(12-7(3)4)15-10(14-8)16-5/h6-7H,1-5H3,(H2,11,12,13,14,15) > <INCHI_KEY> AAEVYOVXGOFMJO-UHFFFAOYSA-N > <FORMULA> C10H19N5S > <MOLECULAR_WEIGHT> 241.356 > <EXACT_MASS> 241.136116323 > <JCHEM_ACCEPTOR_COUNT> 5 > <JCHEM_ATOM_COUNT> 35 > <JCHEM_AVERAGE_POLARIZABILITY> 27.184285696663295 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 2 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 1 > <JCHEM_IUPAC> N-[4-(methylsulfanyl)-6-[(propan-2-yl)imino]-1,2,5,6-tetrahydro-1,3,5-triazin-2-ylidene]propan-2-amine > <ALOGPS_LOGP> 1.77 > <JCHEM_LOGP> 2.5411537999999996 > <ALOGPS_LOGS> -2.58 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 1 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 14.420364532290261 > <JCHEM_PKA_STRONGEST_ACIDIC> 8.794318574010875 > <JCHEM_PKA_STRONGEST_BASIC> 6.145839664184124 > <JCHEM_POLAR_SURFACE_AREA> 61.14 > <JCHEM_REFRACTIVITY> 68.26989999999999 > <JCHEM_ROTATABLE_BOND_COUNT> 3 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 6.40e-01 g/l > <JCHEM_TRADITIONAL_IUPAC> N-[4-(isopropylimino)-6-(methylsulfanyl)-3,5-dihydro-1,3,5-triazin-2-ylidene]propan-2-amine > <JCHEM_VEBER_RULE> 0 > <BMDB_ID> BMDB0063633 > <GENERIC_NAME> Prometryn $$$$