Mrv1909 11181917522D 89 88 0 0 0 0 999 V2000 3.6097 2.7359 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7359 2.4135 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4549 -2.3117 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8143 -2.7444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6819 -1.0519 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7603 -2.6130 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0700 -2.7486 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9153 2.1167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4666 2.2906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8919 2.4050 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9025 -2.2821 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8209 -2.0063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6862 0.7805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1198 -2.2566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4221 2.1421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1855 -2.5493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7995 -3.1856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2779 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0701 -1.9724 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.1825 -0.5259 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2385 -2.2566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2290 -2.2608 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8409 -2.6002 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1411 2.7657 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4114 -2.6765 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0881 2.6130 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4687 -2.1505 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2757 -3.1898 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5005 -2.6807 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3372 0.3138 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5335 -2.7657 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0095 -2.7699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8102 -3.5165 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5344 1.4677 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2111 -2.6469 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8548 0.6151 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1771 -3.3765 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1113 -1.4295 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4814 1.3235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7995 -4.0296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2301 -1.4082 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3828 1.7094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9333 -0.6319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8495 -1.2428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3160 2.7995 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4633 -1.5313 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.0137 -1.9173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4601 -1.3276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8760 -0.6023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4031 -3.4994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0775 3.5843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0245 3.4401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5048 -3.5334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6776 -1.9173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9671 5.0138 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5005 -5.0138 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9193 -0.4665 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4031 -4.9247 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9141 4.8654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5737 2.7275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8568 -0.6786 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7603 -0.5005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3956 -0.0296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7434 -3.1983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8144 -4.2121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5663 4.1188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6108 4.2630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3765 -1.1240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9204 -4.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5324 3.5207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2269 -0.8568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6786 -3.2195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4730 -2.7784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4083 -2.7995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9406 -2.7868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1379 -0.1356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1114 0.6660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0689 -0.1951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3669 -0.0508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2026 -3.2068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6786 -4.0637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1379 -3.2237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2450 1.6627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4633 -3.0583 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8388 2.1378 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.9989 2.1378 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.6786 2.1421 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8431 2.9777 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8431 1.2980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14 25 1 0 0 0 0 15 10 1 0 0 0 0 16 27 1 0 0 0 0 17 7 1 0 0 0 0 18 2 1 0 0 0 0 19 12 1 0 0 0 0 20 13 1 0 0 0 0 21 23 1 0 0 0 0 22 29 1 0 0 0 0 23 27 1 0 0 0 0 24 9 1 0 0 0 0 25 11 1 0 0 0 0 26 15 1 0 0 0 0 27 48 1 1 0 0 0 28 31 1 0 0 0 0 29 21 1 0 0 0 0 30 18 1 0 0 0 0 31 17 1 0 0 0 0 32 28 1 0 0 0 0 33 4 2 0 0 0 0 34 9 2 0 0 0 0 35 12 2 0 0 0 0 36 13 2 0 0 0 0 37 16 2 0 0 0 0 38 14 2 0 0 0 0 39 15 2 0 0 0 0 40 17 2 0 0 0 0 41 21 2 0 0 0 0 42 18 2 0 0 0 0 20 43 1 6 0 0 0 19 44 1 6 0 0 0 45 2 1 0 0 0 0 46 3 1 0 0 0 0 47 32 2 0 0 0 0 48 49 1 0 0 0 0 49 30 1 0 0 0 0 25 50 1 6 0 0 0 24 51 1 6 0 0 0 26 52 1 6 0 0 0 29 53 1 6 0 0 0 31 54 1 1 0 0 0 55 67 1 0 0 0 0 56 69 1 0 0 0 0 57 68 1 0 0 0 0 58 65 1 0 0 0 0 59 66 1 0 0 0 0 45 60 1 6 0 0 0 46 61 1 1 0 0 0 62 44 1 0 0 0 0 63 43 1 0 0 0 0 64 32 1 0 0 0 0 65 50 1 0 0 0 0 66 52 1 0 0 0 0 67 51 1 0 0 0 0 68 54 1 0 0 0 0 69 53 1 0 0 0 0 70 45 1 0 0 0 0 71 46 1 0 0 0 0 72 75 1 0 0 0 0 73 64 1 0 0 0 0 74 72 1 0 0 0 0 75 80 1 0 0 0 0 76 63 1 0 0 0 0 77 63 1 0 0 0 0 78 62 1 0 0 0 0 79 62 1 0 0 0 0 80 73 1 0 0 0 0 81 72 1 0 0 0 0 82 74 1 0 0 0 0 2 83 1 1 0 0 0 3 84 1 6 0 0 0 19 6 1 0 0 0 0 2 1 1 0 0 0 0 3 4 1 0 0 0 0 4 22 1 0 0 0 0 5 20 1 0 0 0 0 6 14 1 0 0 0 0 7 3 1 0 0 0 0 8 26 1 0 0 0 0 9 1 1 0 0 0 0 10 24 1 0 0 0 0 11 16 1 0 0 0 0 12 5 1 0 0 0 0 13 8 1 0 0 0 0 85 86 1 0 0 0 0 85 87 1 0 0 0 0 85 88 2 0 0 0 0 85 89 2 0 0 0 0 M END > DBSALT000691 > drugbank > OS(O)(=O)=O.[H][C@](NC(=O)[C@H](CCN)NC(=O)CCCCC(C)CC)([C@@H](C)O)C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@@]([H])(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)NC1=O)[C@@H](C)O > InChI=1S/C53H100N16O13.H2O4S/c1-9-30(6)12-10-11-13-41(72)60-33(14-20-54)48(77)69-43(32(8)71)53(82)65-36(17-23-57)45(74)64-38-19-25-59-52(81)42(31(7)70)68-49(78)37(18-24-58)62-44(73)34(15-21-55)63-50(79)39(26-28(2)3)67-51(80)40(27-29(4)5)66-46(75)35(16-22-56)61-47(38)76;1-5(2,3)4/h28-40,42-43,70-71H,9-27,54-58H2,1-8H3,(H,59,81)(H,60,72)(H,61,76)(H,62,73)(H,63,79)(H,64,74)(H,65,82)(H,66,75)(H,67,80)(H,68,78)(H,69,77);(H2,1,2,3,4)/t30?,31-,32-,33+,34+,35+,36+,37+,38+,39+,40-,42+,43+;/m1./s1 > ZJIWRHLZXQPFAD-LRYSGCCDSA-N > C53H102N16O17S > 1267.55 > 1266.732957062 > 18 > 189 > 125.67083447225704 > 0 > 18 > 0 > 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]-6-methyloctanamide; sulfuric acid > -1.08 > -7.6513868193333305 > -3.88 > 0 > 1 > 5 > 12.033045108254218 > 11.57066185611948 > 10.230155926683416 > 490.65999999999985 > 302.27009999999996 > 29 > 0 > 1.56e-01 g/l > demeclocycline hydrochloride > 0 > DBSALT000691 > Colistin sulfate > DB00803 > Colistin > 1264-72-8 > WP15DXU577 $$$$