9543443 -OEChem-02282017143D 42 42 0 1 0 0 0 0 0999 V2000 -3.9189 -0.7787 0.3217 S 0 0 2 0 0 0 0 0 0 0 0 0 -5.7066 -3.0970 -0.3109 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.7790 3.2508 -1.6610 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3174 -0.7352 1.7633 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4121 1.9199 1.8162 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7611 1.9380 -0.8166 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5066 -1.7322 -1.1076 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5550 1.1761 -0.0634 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5901 -1.8617 0.1489 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1369 0.1100 -0.9631 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8277 1.7746 0.2666 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9789 0.9377 -0.2940 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8756 3.2174 -0.2427 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4457 1.3056 0.7548 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3542 -1.3488 -0.6402 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0917 -0.0284 0.3730 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7424 0.6041 0.1948 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4350 -1.3032 0.6573 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8995 0.6295 0.8582 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0069 0.7719 -0.5133 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6563 -2.2577 1.5254 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4845 -1.2021 -0.6710 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1398 -3.2907 -1.3964 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9109 1.8035 1.3608 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9443 1.3708 -0.0117 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9254 0.8871 -1.3870 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8175 3.6939 0.0491 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0482 3.8052 0.1690 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4715 0.6941 -0.9543 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1264 -1.2180 -1.7015 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2201 -0.7395 -0.3671 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6375 0.0679 -0.7431 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0144 1.1814 1.7869 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8193 4.1849 -1.9277 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7958 -2.8257 0.3963 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2760 -2.6058 2.3590 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7582 -1.8048 1.9553 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3394 -3.1291 0.9420 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7691 0.6316 -1.5636 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5053 -4.3189 -1.3307 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9434 -2.6160 -1.0899 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8622 -3.0861 -2.4336 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 12 1 0 0 0 0 1 15 1 0 0 0 0 2 15 1 0 0 0 0 2 23 1 0 0 0 0 3 13 1 0 0 0 0 3 34 1 0 0 0 0 5 14 2 0 0 0 0 6 20 2 0 0 0 0 7 22 2 0 0 0 0 8 11 1 0 0 0 0 8 14 1 0 0 0 0 8 29 1 0 0 0 0 9 18 1 0 0 0 0 9 22 1 0 0 0 0 9 35 1 0 0 0 0 10 20 1 0 0 0 0 10 22 1 0 0 0 0 10 39 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 14 17 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 16 20 1 0 0 0 0 17 19 2 0 0 0 0 17 32 1 0 0 0 0 18 21 1 0 0 0 0 19 33 1 0 0 0 0 21 36 1 0 0 0 0 21 37 1 0 0 0 0 21 38 1 0 0 0 0 23 40 1 0 0 0 0 23 41 1 0 0 0 0 23 42 1 0 0 0 0 M END > DB04222 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/XKLZIVIOZDNKEQ-CLQLPEFOSA-N/SDF?record_type=3d > CSC[S@+]([O-])C[C@H](CO)NC(=O)\C=C\C1=C(C)NC(=O)NC1=O > InChI=1S/C13H19N3O5S2/c1-8-10(12(19)16-13(20)14-8)3-4-11(18)15-9(5-17)6-23(21)7-22-2/h3-4,9,17H,5-7H2,1-2H3,(H,15,18)(H2,14,16,19,20)/b4-3+/t9-,23+/m0/s1 > XKLZIVIOZDNKEQ-CLQLPEFOSA-N > C13H19N3O5S2 > 361.437 > 361.076612113 > 5 > 42 > -0.010519816712362299 > 36.60878192109183 > 1 > 4 > 0 > 0 > (2E)-N-[(2S)-1-hydroxy-3-[(R)-(methylsulfanyl)methanesulfinyl]propan-2-yl]-3-(6-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)prop-2-enamide > -1.32 > -2.4821507096666666 > -2.36 > 0 > 0 > 1 > 0 > 13.70926169975885 > 8.973405601030635 > -0.3385871865573152 > 124.6 > 91.66539999999998 > 8 > 1 > 1.59e+00 g/l > L-saccharopine > 0 $$$$