Mrv1909 02212019082D 70 77 0 0 0 0 999 V2000 4.3739 1.8601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0816 2.2687 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.7893 1.8601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6669 2.9826 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4842 2.9826 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7439 1.8039 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7439 2.6188 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0147 3.0477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3286 2.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5993 3.0477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0868 2.6188 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8159 3.0477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5023 2.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5023 1.8039 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7731 1.3750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7731 0.5600 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5023 0.1314 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2314 0.5600 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2314 1.3750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0440 0.1314 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0440 -0.7265 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7731 -1.1124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5023 -0.7265 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0169 -1.1124 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9606 0.1314 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6853 -1.1124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6853 -1.9704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3715 -2.3565 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3715 -3.2143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1003 -1.9704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8297 -2.3993 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5587 -1.9704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8297 -3.2143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5587 -1.1124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8297 -0.7265 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8297 0.1314 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.1124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4143 -0.7265 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4143 0.1314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1003 0.5600 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1003 1.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7709 0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7439 3.4338 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7439 0.9460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3286 1.8039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0868 3.4765 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0868 1.8039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2314 2.2327 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7731 -0.2975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7731 2.1899 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0440 0.9460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5023 0.9460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9606 0.9460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5587 -2.7854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.2975 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4301 -3.7719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6604 -1.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5566 -2.7854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5189 2.8706 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9977 2.2114 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5189 1.5521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7853 3.6906 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8452 2.2111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2653 2.9380 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.1321 2.9377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5534 3.6664 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3564 4.4335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8473 3.6628 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5726 -0.2975 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9426 -0.3834 0.0000 C 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 2 4 2 0 0 0 0 2 5 2 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 1 0 0 0 0 10 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 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 14 19 1 0 0 0 0 16 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 17 23 1 0 0 0 0 22 24 1 0 0 0 0 18 25 1 0 0 0 0 25 24 1 0 0 0 0 21 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 28 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 33 29 1 0 0 0 0 32 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 36 40 1 0 0 0 0 6 41 1 0 0 0 0 41 40 1 0 0 0 0 39 42 2 0 0 0 0 7 43 1 6 0 0 0 6 44 1 1 0 0 0 9 45 2 0 0 0 0 11 46 1 6 0 0 0 11 47 1 0 0 0 0 47 15 1 0 0 0 0 14 48 1 1 0 0 0 21 49 1 1 0 0 0 25 49 1 1 0 0 0 24 23 1 0 0 0 0 15 50 1 6 0 0 0 16 51 1 6 0 0 0 17 52 1 6 0 0 0 18 53 1 6 0 0 0 31 54 1 1 0 0 0 40 55 1 1 0 0 0 33 56 2 0 0 0 0 24 57 1 6 0 0 0 28 58 1 6 0 0 0 7 59 1 0 0 0 0 59 60 1 0 0 0 0 60 61 1 0 0 0 0 6 61 1 0 0 0 0 59 62 1 6 0 0 0 60 63 1 6 0 0 0 63 64 1 0 0 0 0 64 65 1 0 0 0 0 65 66 1 0 0 0 0 62 67 1 0 0 0 0 64 68 1 1 0 0 0 35 69 1 1 0 0 0 38 70 1 6 0 0 0 M END > DBSALT002427 > drugbank > CS(O)(=O)=O.[H][C@@]12CC(=C)[C@]([H])(CC[C@@]3([H])C[C@@H](C)C(=C)[C@@]([H])(C[C@]4([H])O[C@H](C[C@H](O)CN)[C@H](OC)[C@@]4([H])CC(=O)C[C@@]4([H])CC[C@]5([H])O[C@@]6([H])[C@H]7O[C@@]8(C[C@]7([H])O[C@@]6([H])[C@@]([H])(O8)[C@@]5([H])O4)CC1)O3)O2 > InChI=1S/C40H59NO11.CH4O3S/c1-19-11-24-5-7-28-20(2)12-26(45-28)9-10-40-17-33-36(51-40)37-38(50-33)39(52-40)35-29(49-37)8-6-25(47-35)13-22(42)14-27-31(16-30(46-24)21(19)3)48-32(34(27)44-4)15-23(43)18-41;1-5(2,3)4/h19,23-39,43H,2-3,5-18,41H2,1,4H3;1H3,(H,2,3,4)/t19-,23+,24+,25-,26+,27+,28+,29+,30-,31+,32-,33-,34-,35+,36+,37+,38-,39+,40+;/m1./s1 > QAMYWGZHLCQOOJ-WRNBYXCMSA-N > C41H63NO14S > 826.01 > 825.396926887 > 12 > 120 > 0.9972733119217326 > 82.14806517746374 > 0 > 2 > 0 > 0 > (1S,3S,6S,9S,12S,14R,16R,18S,20R,21R,22S,26R,29S,31R,32S,33S,35R,36S)-20-[(2S)-3-amino-2-hydroxypropyl]-21-methoxy-14-methyl-8,15-dimethylidene-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.1^{3,32}.1^{3,33}.1^{6,9}.1^{12,16}.0^{18,22}.0^{29,36}.0^{31,35}]hentetracontan-24-one; methanesulfonic acid > 1.26 > 2.3077780763333315 > -3.96 > 0 > 1 > 9 > 1 > 19.43784524468193 > 14.816229934967454 > 9.563181159256786 > 146.39000000000001 > 185.99539999999996 > 4 > 0 > 7.98e-02 g/l > (5Z,7E)-deca-5,7,9-trien-2-one > 0 > DBSALT002427 > Eribulin mesylate > DB08871 > Eribulin > 441045-17-6 > AV9U0660CW $$$$