Mrv1652309122216222D 18 18 0 0 1 0 999 V2000 4.1401 2.3518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4256 1.9393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4256 1.1143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7112 2.3518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9967 1.9393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2822 2.3518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5678 1.9393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5678 1.1143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2352 0.6294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9803 -0.1553 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.1553 -0.1553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3297 -0.8227 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1501 -0.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0059 -1.5764 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4790 -2.2438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 -2.9975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2995 -2.1576 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0997 0.6294 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 6 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 4 0 0 0 15 17 1 0 0 0 0 11 18 2 0 0 0 0 8 18 1 0 0 0 0 M END > NP0329728 > NP-MRD > C[C@@H](N=C(C)O)C1=NC(\C=C/C=C/C(C)=O)=CS1 > InChI=1S/C13H16N2O2S/c1-9(16)6-4-5-7-12-8-18-13(15-12)10(2)14-11(3)17/h4-8,10H,1-3H3,(H,14,17)/b6-4+,7-5-/t10-/m1/s1 > YKHHKBSKLKQAKB-XCXMJLNFSA-N > C13H16N2O2S > 264.34 > 264.093248937 > 4 > 34 > 28.18222501822604 > 1 > 1 > 0 > 1 > N-[(1R)-1-{4-[(1Z,3E)-5-oxohexa-1,3-dien-1-yl]-1,3-thiazol-2-yl}ethyl]ethanimidic acid > 2.2915312046666667 > 0 > 1 > 0 > 19.731372661071077 > 5.658593364579915 > 3.1612645809217135 > 62.55 > 73.95070000000001 > 5 > 1 > N-[(1R)-1-{4-[(1Z,3E)-5-oxohexa-1,3-dien-1-yl]-1,3-thiazol-2-yl}ethyl]ethanimidic acid > 0 > NP0329728 > n-[(1r)-1-{4-[(1z,3e)-5-oxohexa-1,3-dien-1-yl]-1,3-thiazol-2-yl}ethyl]ethanimidic acid $$$$