Mrv1902 02281916302D 91 91 0 0 0 0 999 V2000 6.8044 -2.0573 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0896 -2.4673 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4898 0.0075 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7699 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7945 1.2273 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6646 1.6424 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1998 0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2142 0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5094 -2.4673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2194 -1.2323 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5298 1.1975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0896 1.6424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2194 1.2374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9447 1.2223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9243 -0.8173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5198 0.3823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9147 0.0075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2745 -2.4622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3796 1.2223 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.5094 1.6424 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3749 0.0075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0499 0.0075 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0949 0.3974 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2194 -2.0473 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2397 1.6273 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.9243 0.0075 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7998 -0.0225 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.3546 0.0075 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3449 0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8545 -3.1722 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6347 0.4175 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.0646 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7699 1.2374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5094 -3.2923 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9343 1.6424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0896 2.4673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9597 0.3974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6442 -1.2323 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2347 -0.0375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3796 0.3974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9147 -0.8173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3749 -0.8273 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8596 -1.7423 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4995 2.4673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0896 -3.2923 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4898 -0.8273 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.0646 1.2374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7848 -0.8474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0296 -3.1722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9394 -2.4673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6442 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2247 2.4522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3449 1.2374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6347 1.2424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0896 -0.0075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0692 0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9147 2.4823 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3749 2.4823 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.6593 -3.6972 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4898 3.6822 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3846 -3.7122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7699 -1.2374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2194 2.8873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7795 0.0075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3591 0.0075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5048 2.8572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9394 -3.2923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9147 1.6574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3749 1.6574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8095 -3.7122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1998 -1.2374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0896 -0.8423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8044 0.4025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6442 0.0075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4895 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3543 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9243 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9394 2.4723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2194 3.7122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2044 0.0075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6442 -0.8273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0692 -0.0023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8044 -1.2473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5145 -0.0023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5244 -0.8324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1279 -3.0687 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3567 -4.7048 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.3569 -4.2928 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -5.1170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0551 -5.4187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7688 -3.9911 0.0000 O 0 0 0 0 0 0 0 0 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 3 7 1 6 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 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 29 22 1 1 0 0 0 27 23 1 6 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 0 0 0 0 31 28 1 1 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 13 2 0 0 0 0 36 12 2 0 0 0 0 37 14 2 0 0 0 0 38 15 2 0 0 0 0 39 16 2 0 0 0 0 19 40 1 1 0 0 0 41 17 2 0 0 0 0 42 21 2 0 0 0 0 43 18 2 0 0 0 0 20 44 1 1 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 24 50 1 1 0 0 0 26 51 1 1 0 0 0 25 52 1 6 0 0 0 29 53 1 0 0 0 0 31 54 1 0 0 0 0 55 40 1 0 0 0 0 56 65 1 0 0 0 0 57 68 1 0 0 0 0 58 69 1 0 0 0 0 59 67 1 0 0 0 0 60 66 1 0 0 0 0 45 61 1 1 0 0 0 46 62 1 6 0 0 0 63 44 1 0 0 0 0 64 32 1 0 0 0 0 65 51 1 0 0 0 0 66 52 1 0 0 0 0 67 50 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 55 2 0 0 0 0 73 55 1 0 0 0 0 74 77 1 0 0 0 0 75 64 1 0 0 0 0 76 74 1 0 0 0 0 77 80 1 0 0 0 0 78 63 1 0 0 0 0 79 63 1 0 0 0 0 80 75 1 0 0 0 0 81 74 1 0 0 0 0 82 76 1 0 0 0 0 83 72 1 0 0 0 0 84 73 2 0 0 0 0 85 83 2 0 0 0 0 6 19 1 0 0 0 0 85 84 1 0 0 0 0 2 86 1 6 0 0 0 87 88 1 0 0 0 0 87 89 1 0 0 0 0 87 90 2 0 0 0 0 87 91 2 0 0 0 0 M END > DBSALT002841 > drugbank > OS(O)(=O)=O.[H][C@]1(NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC2=CC=CC=C2)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)CCCCC(C)CC)[C@@H](C)O)[C@@H](C)O > InChI=1S/C56H98N16O13.H2O4S/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;1-5(2,3)4/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);(H2,1,2,3,4)/t32?,33-,34-,36+,37+,38-,39+,40+,41+,42+,43-,45+,46+;/m1./s1 > HFMDLUQUEXNBOP-OLYKAHIFSA-N > C56H100N16O17S > 1301.57 > 1300.717306998 > 18 > 190 > 127.48884719774912 > 0 > 18 > 0 > 0 > N-[(1S)-3-amino-1-{[(1S,2R)-1-{[(1S)-3-amino-1-{[(3S,6S,9S,12S,15R,18R,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1R)-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; sulfuric acid > -0.89 > -7.2491706079999965 > -4.21 > 0 > 2 > 5 > 12.036667759940395 > 11.57313014624903 > 10.230227871316952 > 490.65999999999985 > 313.21549999999996 > 29 > 0 > 7.44e-02 g/l > N-[(1S)-3-amino-1-{[(1S,2R)-1-{[(1S)-3-amino-1-{[(3S,6S,9S,12S,15R,18R,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1R)-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 > DBSALT002841 > DB14742 > Polymyxin B sulfate > DB00781 > Polymyxin B > 1405-20-5 > 19371312D4 $$$$