Mrv1652306242117493D 31 31 0 0 0 0 999 V2000 -3.4159 -1.4325 -0.6196 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4935 -0.7334 0.1444 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6452 -0.0154 -0.6889 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8051 1.4728 -0.4614 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2126 1.8963 -0.7439 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5525 2.1143 -1.9189 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1306 2.0471 0.2705 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2125 -0.4461 -0.5309 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1617 -1.8626 -0.7260 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6530 0.4550 -0.2006 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1020 0.1338 -0.0209 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7296 -0.6649 -0.9485 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3180 -0.7527 -0.3284 S 0 0 0 0 0 0 0 0 0 0 0 0 4.1012 0.2190 1.0590 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1099 0.6014 2.1243 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8314 0.5569 0.9743 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8740 -2.1261 -1.2879 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0036 -0.6990 -1.2085 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0910 -2.0493 -0.0054 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9216 -0.1937 -1.7480 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1739 2.0151 -1.2217 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5661 1.7919 0.5649 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1225 1.8739 0.1466 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0273 -2.2038 -0.1618 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1927 -2.1615 -1.8071 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7192 -2.4512 -0.3035 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3642 1.5070 -0.0321 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3089 -1.1228 -1.8611 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6460 0.6777 3.1046 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9528 -0.0840 2.0437 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4410 1.6369 1.8304 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 3 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 16 11 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 3 20 1 6 0 0 0 4 21 1 0 0 0 0 4 22 1 0 0 0 0 7 23 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 12 28 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 M END > NP0003766 > NP-MRD > [H]OC(=O)C([H])([H])[C@]([H])(OC([H])([H])[H])C(=C(/[H])C1=C([H])SC(=N1)C([H])([H])[H])\C([H])([H])[H] > InChI=1S/C11H15NO3S/c1-7(10(15-3)5-11(13)14)4-9-6-16-8(2)12-9/h4,6,10H,5H2,1-3H3,(H,13,14)/b7-4+/t10-/m0/s1 > MTNLUIZVDKCAMF-QPJJXVBHSA-N > C11H15NO3S > 241.31 > 241.077264521 > 4 > 31 > 25.801154772114067 > 1 > 1 > 0 > 1 > (3S,4E)-3-methoxy-4-methyl-5-(2-methyl-1,3-thiazol-4-yl)pent-4-enoic acid > 1.91 > 1.3624423771404495 > -2.90 > 0 > 1 > -1 > 4.638949873263845 > 2.7023271381058795 > 59.42 > 61.881899999999995 > 5 > 1 > 3.03e-01 g/l > (3S,4E)-3-methoxy-4-methyl-5-(2-methyl-1,3-thiazol-4-yl)pent-4-enoic acid > 0 > NP0003766 > Methoxycarboxylic acid 42 $$$$