Mrv0541 02231215002D 85 86 0 0 0 0 999 V2000 3.9788 -2.5395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1868 -1.7548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6974 -1.0900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9862 -1.4868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4843 -0.2871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 0.5130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5859 1.2749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3576 1.5692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0456 1.1137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7005 0.3764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8354 0.8977 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2711 0.1956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2317 -0.6333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5216 -1.0072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8415 -0.5781 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0694 0.4629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1798 1.2932 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4255 -0.2916 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2034 -0.0041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6392 0.7330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5141 1.5412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4460 1.0107 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7299 -0.6945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2162 -1.4146 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5893 -0.4152 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.4596 -0.7245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6804 -1.1108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1090 -1.7837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3797 -2.5407 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.4794 -0.9415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3258 -1.1130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7705 -1.7548 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.2942 -2.4328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4902 -2.4277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2467 -1.6615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9001 -1.1932 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.1256 -0.3428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5492 0.2466 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8918 -0.0992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0640 0.6861 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.8301 0.9297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0672 0.1703 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0023 1.7150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5068 2.3788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1459 3.1413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3717 3.3791 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.7685 1.9586 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.9407 2.7439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6267 3.5170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.7068 2.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0744 3.7259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7726 4.1933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7845 5.0019 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.3008 2.4457 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.1287 1.6604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4440 1.2179 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7228 1.1187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5425 1.3961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3695 1.1902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0984 1.5579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0656 0.6790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5505 0.3333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.7844 0.0898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0001 0.2582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6122 -0.6956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1968 -1.2766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9724 -0.9938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1088 -0.2015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8630 0.0766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4811 -0.4376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3448 -1.2300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5904 -1.5080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8460 -0.9391 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.6739 -1.7245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3984 -2.1485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9077 -1.9680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4610 -2.6317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6535 -3.4649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3480 -3.8794 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.7356 -2.7534 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.9693 -2.9969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8061 -3.8306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4191 0.6800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5625 1.4439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6800 1.0988 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 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 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 12 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 19 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 26 30 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 37 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 2 0 0 0 0 41 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 43 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 2 0 0 0 0 48 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 50 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 2 0 0 0 0 55 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 59 61 1 0 0 0 0 57 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 2 0 0 0 0 63 65 1 0 0 0 0 65 66 1 0 0 0 0 66 67 1 0 0 0 0 67 68 2 0 0 0 0 68 69 1 0 0 0 0 69 70 2 0 0 0 0 70 71 1 0 0 0 0 71 72 2 0 0 0 0 67 72 1 0 0 0 0 65 73 1 0 0 0 0 73 74 1 0 0 0 0 74 75 2 0 0 0 0 74 76 1 0 0 0 0 76 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 1 0 0 0 0 76 80 1 0 0 0 0 80 81 1 0 0 0 0 33 81 1 0 0 0 0 81 82 2 0 0 0 0 39 83 1 0 0 0 0 83 84 1 0 0 0 0 83 85 1 0 0 0 0 M END > T3D3529 > t3db > CCC(C)CCCCC(=O)NC(CCN)C(=O)NC(C(C)O)C(=O)NC(CCN)C(=O)NC1CCNC(=O)C(NC(=O)C(CCN)NC(=O)C(CCN)NC(=O)C(CC(C)C)NC(=O)C(CC2=CC=CC=C2)NC(=O)C(CCN)NC1=O)C(C)O > InChI=1S/C56H98N16O13/c1-7-32(4)13-11-12-16-44(75)63-36(17-23-57)51(80)72-46(34(6)74)56(85)68-39(20-26-60)48(77)67-41-22-28-62-55(84)45(33(5)73)71-52(81)40(21-27-61)65-47(76)37(18-24-58)66-53(82)42(29-31(2)3)69-54(83)43(30-35-14-9-8-10-15-35)70-49(78)38(19-25-59)64-50(41)79/h8-10,14-15,31-34,36-43,45-46,73-74H,7,11-13,16-30,57-61H2,1-6H3,(H,62,84)(H,63,75)(H,64,79)(H,65,76)(H,66,82)(H,67,77)(H,68,85)(H,69,83)(H,70,78)(H,71,81)(H,72,80) > WQVJHHACXVLGBL-UHFFFAOYSA-N > C56H98N16O13 > 1203.4767 > 1202.749927302 > 18 > 129.7126527307148 > 0 > 18 > 0 > 0 > N-[3-amino-1-({1-[(3-amino-1-{[6,9,18-tris(2-aminoethyl)-15-benzyl-3-(1-hydroxyethyl)-12-(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 > -0.89 > -7.2491706079999965 > -4.21 > 0 > 2 > 5 > 12.036667759940395 > 11.57313014624903 > 10.230227871316954 > 490.6599999999998 > 313.2155000000002 > 29 > 0 > 7.44e-02 g/l > polymyxin B sulfate > 0 > T3D3529 > Polymyxin B Sulfate > 1405-20-5 > Aerosporin; Metamyxin; Polimixina B; Polomyxin B; Poly-Rx; Polyfax; Polymixin B sulfate; Polymixin B sulphate; Polymyxin b; Polymyxin b sulfate; Polymyxin B sulfate; Polymyxin B sulfate salt; Polymyxin b sulfic acid; Polymyxin b sulphate; Polymyxin B sulphate; Polymyxin B sulphate salt; Polymyxin b sulphic acid; Polymyxin-B-Sulfat; Polymyxine b; Polymyxine B (sulfate de); Polymyxini B sulfas; Polymyxinum B; Polyxx > Organic Compound; Amine; Amide; Drug; Anti-Bacterial Agent; Metabolite; Synthetic Compound $$$$