803 Mrv0541 02231215012D 82 82 0 0 1 0 999 V2000 17.2982 3.3746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.3945 1.1299 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.2270 3.3746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1307 1.1299 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.1849 -1.9341 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8196 -1.3234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.2994 -4.4623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.8025 -3.8723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7926 -3.2648 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7599 -3.4541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9876 -0.4136 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9695 -3.2085 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1374 -2.2987 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.6744 2.1892 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.3501 2.8404 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.7850 0.0460 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.2877 1.5862 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.9171 0.1022 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9766 -2.2285 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.5486 -2.2285 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.1735 -1.2108 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.7626 -3.1902 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0670 -1.7829 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3233 -3.0959 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.9949 3.3382 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.8935 -0.4972 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.0188 -4.1402 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.0851 1.0121 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2350 -0.8730 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.1751 2.8404 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 18.2376 1.5862 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.2875 3.6577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9116 2.0620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6358 4.1637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8365 2.8836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9695 2.6178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8508 2.1892 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 18.6172 0.8536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7287 -0.7772 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.5557 2.6178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7403 0.0460 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.8718 3.8523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7482 4.9810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3301 2.8291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5106 3.3593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0875 3.2293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7965 -0.7772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5365 -0.9451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9081 0.8536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3367 -2.7492 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.6338 -0.5261 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 18.4524 -1.5546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0728 -1.5546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9334 -4.2963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7565 -4.3526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9453 -3.0779 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.5155 2.6982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4569 -0.5825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2168 -3.6680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7653 -3.4541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8901 -1.8392 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.2710 0.2148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0857 -0.3294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5800 -3.0779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4731 -4.9810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7227 -3.8723 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.7836 -2.4113 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.1886 -2.7492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0399 -3.7243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3504 -1.1545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2529 -2.5801 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5707 -3.5554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5901 -3.4354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4208 -1.6702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6067 -2.4675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4479 0.2711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5002 -3.0396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 -4.9247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9234 -4.0768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0760 -2.6364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5977 -1.6140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3073 -3.6298 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 36 2 0 0 0 0 2 38 2 0 0 0 0 3 40 2 0 0 0 0 4 49 2 0 0 0 0 5 52 2 0 0 0 0 6 58 2 0 0 0 0 66 7 1 6 0 0 0 8 64 2 0 0 0 0 71 9 1 1 0 0 0 10 68 2 0 0 0 0 11 70 2 0 0 0 0 12 75 2 0 0 0 0 13 77 2 0 0 0 0 14 31 1 0 0 0 0 14 36 1 0 0 0 0 15 30 1 0 0 0 0 15 40 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 37 1 0 0 0 0 17 49 1 0 0 0 0 41 18 1 6 0 0 0 18 58 1 0 0 0 0 19 50 1 0 0 0 0 19 52 1 0 0 0 0 20 53 1 0 0 0 0 20 68 1 0 0 0 0 51 21 1 1 0 0 0 21 70 1 0 0 0 0 22 56 1 0 0 0 0 22 64 1 0 0 0 0 61 23 1 6 0 0 0 23 75 1 0 0 0 0 67 24 1 1 0 0 0 24 77 1 0 0 0 0 25 57 1 0 0 0 0 26 63 1 0 0 0 0 27 73 1 0 0 0 0 28 76 1 0 0 0 0 29 81 1 0 0 0 0 30 32 1 6 0 0 0 30 36 1 0 0 0 0 31 33 1 1 0 0 0 31 38 1 0 0 0 0 32 34 1 0 0 0 0 33 35 1 0 0 0 0 34 42 1 0 0 0 0 34 43 1 0 0 0 0 35 45 1 0 0 0 0 35 46 1 0 0 0 0 37 40 1 0 0 0 0 37 44 1 1 0 0 0 39 48 1 1 0 0 0 39 52 1 0 0 0 0 41 47 1 0 0 0 0 41 49 1 0 0 0 0 44 57 1 0 0 0 0 47 53 1 0 0 0 0 48 63 1 0 0 0 0 50 60 1 1 0 0 0 50 64 1 0 0 0 0 51 58 1 0 0 0 0 51 62 1 0 0 0 0 54 55 1 0 0 0 0 54 65 1 0 0 0 0 54 72 1 0 0 0 0 55 59 1 0 0 0 0 56 66 1 0 0 0 0 56 68 1 0 0 0 0 56 82 1 6 0 0 0 59 69 1 0 0 0 0 60 73 1 0 0 0 0 61 70 1 0 0 0 0 61 71 1 0 0 0 0 62 76 1 0 0 0 0 65 78 1 0 0 0 0 66 79 1 0 0 0 0 67 74 1 0 0 0 0 67 75 1 0 0 0 0 69 77 1 0 0 0 0 71 80 1 0 0 0 0 74 81 1 0 0 0 0 M END > DB00803 > drugbank > [H][C@]1(NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCN)NC(=O)[C@H](CCNC1=O)NC(=O)[C@H](CCN)NC(=O)[C@@H](NC(=O)[C@H](CCN)NC(=O)CCCC(C)CC)[C@@H](C)O)[C@@H](C)O > InChI=1S/C52H98N16O13/c1-9-29(6)11-10-12-40(71)59-32(13-19-53)47(76)68-42(31(8)70)52(81)64-35(16-22-56)44(73)63-37-18-24-58-51(80)41(30(7)69)67-48(77)36(17-23-57)61-43(72)33(14-20-54)62-49(78)38(25-27(2)3)66-50(79)39(26-28(4)5)65-45(74)34(15-21-55)60-46(37)75/h27-39,41-42,69-70H,9-26,53-57H2,1-8H3,(H,58,80)(H,59,71)(H,60,75)(H,61,72)(H,62,78)(H,63,73)(H,64,81)(H,65,74)(H,66,79)(H,67,77)(H,68,76)/t29?,30-,31-,32+,33+,34+,35+,36+,37+,38+,39-,41+,42+/m1/s1 > InChIKey=YKQOSKADJPQZHB-QNPLFGSASA-N > 18 > 125.92559989915664 > 0 > 18 > 1154.749927302 > 0 > C52H98N16O13 > 0 > N-[(1S)-3-amino-1-{[(1S,2R)-1-{[(1S)-3-amino-1-{[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-3-[(1R)-1-hydroxyethyl]-12,15-bis(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptaazacyclotricosan-21-yl]carbamoyl}propyl]carbamoyl}-2-hydroxypropyl]carbamoyl}propyl]-5-methylheptanamide > -1.29 > -8.09595548433333 > -3.69 > 1155.4339 > 0 > 1 > 5 > 12.062277296142236 > 11.59561031432966 > 10.230877316890583 > 490.6599999999996 > 297.6691 > 28 > 0 > 2.38e-01 g/l > colistin > 0 > DB00803 > approved > Colistin > Colistin; Colistina; Colistine; Colistinum; Polymyxin E > Alfacolin; Alficetin; ColiFin; Colimicina; Colimycine; Coliracin; Colistate; Colistimethate; Colomycin; Coly-Mycin; Diarönt mono; Promixin; Tadim; Walamycin > Colistin Sodium Methansulfonate; Colistin sulfate $$$$