Mrv1652306242117493D 39 40 0 0 0 0 999 V2000 -1.8307 2.5313 1.0803 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7088 1.9953 1.1521 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1870 2.3914 2.1189 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3171 0.9295 0.2077 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9016 1.4421 -0.5317 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5119 0.2492 -1.7349 S 0 0 0 0 0 0 0 0 0 0 0 0 2.2682 -1.4999 -0.7992 S 0 0 0 0 0 0 0 0 0 0 0 0 3.9962 -1.3592 -0.4274 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9229 -1.7545 -1.3471 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2783 -1.6455 -1.0572 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6219 -1.1331 0.1699 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6643 -0.7371 1.0909 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3695 -0.8668 0.7530 N 0 3 0 0 0 4 0 0 0 0 0 0 3.4336 -0.4633 1.6934 O 0 5 0 0 0 1 0 0 0 0 0 0 -1.3276 0.6028 -0.7526 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6403 0.1342 -0.4314 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7943 -0.9006 0.2824 N 0 3 0 0 0 4 0 0 0 0 0 0 -1.6992 -1.5907 0.7599 O 0 5 0 0 0 1 0 0 0 0 0 0 -4.0908 -1.4625 0.6702 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.1923 -0.8348 -0.1423 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.9665 0.6743 -0.1107 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7662 0.9354 -0.9907 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4149 1.8640 2.9276 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0249 0.0170 0.7730 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6718 2.4038 -1.0260 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6809 1.6671 0.2491 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6782 -2.1649 -2.3298 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0453 -1.9508 -1.7658 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6746 -1.0319 0.4349 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9276 -0.3300 2.0653 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1387 0.6981 -1.7941 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2681 -1.1882 1.7329 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0937 -2.5680 0.5263 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1703 -1.1065 0.2870 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0707 -1.1619 -1.2026 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8644 1.2281 -0.4500 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7459 0.9548 0.9314 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5462 2.0158 -0.9957 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9920 0.5501 -2.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 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 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 4 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 13 8 1 0 0 0 0 22 16 1 0 0 0 0 3 23 1 0 0 0 0 4 24 1 1 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 15 31 1 0 0 0 0 19 32 1 0 0 0 0 19 33 1 0 0 0 0 20 34 1 0 0 0 0 20 35 1 0 0 0 0 21 36 1 0 0 0 0 21 37 1 0 0 0 0 22 38 1 0 0 0 0 22 39 1 0 0 0 0 M CHG 4 13 1 14 -1 17 1 18 -1 M END > NP0003641 > NP-MRD > [H]OC(=O)[C@@]([H])(N([H])C1=[N+]([O-])C([H])([H])C([H])([H])C([H])([H])C1([H])[H])C([H])([H])SSC1=C([H])C([H])=C([H])C([H])=[N+]1[O-] > InChI=1S/C13H17N3O4S2/c17-13(18)10(14-11-5-1-3-7-15(11)19)9-21-22-12-6-2-4-8-16(12)20/h2,4,6,8,10,14H,1,3,5,7,9H2,(H,17,18)/t10-/m0/s1 > LEYBVURHXWEUTG-JTQLQIEISA-N > C13H17N3O4S2 > 343.42 > 343.066048387 > 5 > 39 > 33.935101573872984 > 1 > 2 > 0 > 0 > 2-{[(2R)-2-carboxy-2-[(1-oxido-3,4,5,6-tetrahydropyridin-1-ium-2-yl)amino]ethyl]disulfanyl}pyridin-1-ium-1-olate > -0.63 > -2.8513057024717465 > -3.04 > 0 > 2 > 0 > 8.430514596867582 > 3.4420903081277636 > 0.3203146730895775 > 102.34 > 86.42569999999999 > 6 > 1 > 3.11e-01 g/l > 2-{[(2R)-2-carboxy-2-[(1-oxido-3,4,5,6-tetrahydropyridin-1-ium-2-yl)amino]ethyl]disulfanyl}pyridin-1-ium-1-olate > 0 > NP0003641 > Cortamidine oxide $$$$