Mrv0541 02231216192D 35 36 0 0 1 0 999 V2000 -0.4755 -5.3267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1399 -4.5730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6806 -4.4868 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6248 -3.9056 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4453 -3.9918 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7809 -4.7455 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2959 -5.4129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6013 -4.8317 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9369 -5.5854 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7574 -5.6716 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.5779 -5.7579 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6711 -6.4921 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8436 -4.8511 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0863 -4.1643 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9067 -4.2505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3917 -3.5831 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7507 -3.4106 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9302 -3.3244 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5947 -2.5707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7742 -2.4844 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2222 -3.0975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5315 -2.7620 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4453 -1.9415 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.3617 -1.7700 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6972 -1.0163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5177 -0.9301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2460 -3.1745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2460 -3.9995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9605 -2.7620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6749 -3.1745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3894 -2.7620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1039 -3.1745 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.8183 -3.5870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5164 -2.4600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6914 -3.8890 0.0000 O 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 5 4 1 1 0 0 0 5 6 1 0 0 0 0 6 7 1 6 0 0 0 6 8 1 0 0 0 0 8 9 1 1 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 10 13 2 0 0 0 0 8 14 1 0 0 0 0 14 15 1 1 0 0 0 15 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 5 18 1 0 0 0 0 18 19 1 1 0 0 0 20 19 1 6 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 20 24 1 0 0 0 0 24 25 1 6 0 0 0 25 26 1 0 0 0 0 22 27 1 1 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 2 0 0 0 0 32 35 2 0 0 0 0 M CHG 1 23 1 M END > DB02595 > drugbank > CC(=O)N[C@H]1[C@H](O)[C@@H](OS(O)(=O)=O)[C@@H](CO)O[C@H]1O[C@H]1C[C@@H]([NH2+][C@H]1CO)C(=O)NCCS(O)(=O)=O > InChI=1S/C16H29N3O14S2/c1-7(22)18-12-13(23)14(33-35(28,29)30)11(6-21)32-16(12)31-10-4-8(19-9(10)5-20)15(24)17-2-3-34(25,26)27/h8-14,16,19-21,23H,2-6H2,1H3,(H,17,24)(H,18,22)(H,25,26,27)(H,28,29,30)/p+1/t8-,9+,10+,11-,12+,13+,14+,16-/m1/s1 > InChIKey=RPNZWZDLNYCCIG-RWQOYFMZSA-O > 13 > 49.97088759812304 > 0 > 8 > 552.116919063 > 1 > C16H30N3O14S2 > 0 > (2S,3S,5R)-3-{[(2R,3S,4S,5R,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-(sulfooxy)oxan-2-yl]oxy}-2-(hydroxymethyl)-5-[(2-sulfoethyl)carbamoyl]pyrrolidin-1-ium > -1.26 > -7.695688527380654 > -2.02 > 552.551 > 0 > 2 > -1 > -1.0129468811275508 > -1.8683051529829795 > 8.564890540341707 > 271.92999999999995 > 121.67119999999997 > 11 > 0 > 5.61e+00 g/l > bulgecin A > 0 > DB02595 > experimental > Bulgecin A $$$$