Mrv1572004221604002D 87 88 0 0 1 0 999 V2000 -3.9139 -1.5493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5163 -1.9618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3941 0.8351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5163 2.9882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1995 2.1632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0560 0.9257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0560 -1.5493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0560 -3.1993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6551 2.5260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3695 -3.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4816 1.2885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9453 -0.3118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6597 0.9257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4301 -3.2755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9139 -0.7243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8018 -1.5493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2308 1.7507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3416 2.1632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0874 -1.9618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0560 1.7507 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5163 2.1632 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4850 1.7507 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3416 0.5132 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0560 -0.7243 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3416 -2.7868 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2308 0.9257 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1995 -0.3118 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8018 -0.7243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3729 -1.5493 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7705 2.1632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3416 -0.3118 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5163 0.5132 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4850 0.9257 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3729 -3.1993 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3729 0.9257 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7705 -0.3118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8018 0.9257 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3729 1.7507 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0874 -2.7868 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1995 0.5132 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9453 0.5132 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0874 -0.3118 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7705 2.9882 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1086 0.4226 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3729 -4.0243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7705 0.5132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1854 1.6075 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0119 0.3700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8998 -2.6435 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8018 1.7507 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3416 -1.9618 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4850 -0.7243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5163 -0.3118 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3729 -0.7243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0874 0.5132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0169 -0.2669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7313 0.1456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4458 -0.2669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1603 0.1456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8748 -0.2669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5892 0.1456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3037 -0.2669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0182 0.1456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7326 -0.2669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4471 0.1456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1616 -0.2669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8761 0.1456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0195 0.5581 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.7175 -0.5689 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.8925 0.8601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.5905 -0.2669 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.3050 0.1456 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0560 2.5757 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8018 2.5757 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4850 2.5757 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0560 0.1007 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7705 -1.1368 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0560 -2.3743 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2308 0.1007 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9139 0.1007 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3416 -1.1368 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3729 0.1007 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8018 0.1007 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7705 1.3382 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3416 -3.6118 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0874 1.3382 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5163 1.3382 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15 1 1 0 0 0 0 16 2 1 0 0 0 0 20 3 1 6 0 0 0 20 18 1 0 0 0 0 21 4 1 6 0 0 0 21 17 1 0 0 0 0 22 5 1 1 0 0 0 23 6 1 6 0 0 0 24 7 1 1 0 0 0 25 8 1 6 0 0 0 26 17 1 0 0 0 0 27 15 1 6 0 0 0 28 16 1 0 0 0 0 29 19 1 0 0 0 0 30 20 1 0 0 0 0 30 22 1 0 0 0 0 31 23 1 0 0 0 0 31 24 1 0 0 0 0 32 26 1 0 0 0 0 33 22 1 0 0 0 0 34 25 1 0 0 0 0 35 23 1 0 0 0 0 36 24 1 0 0 0 0 37 32 1 0 0 0 0 38 9 1 6 0 0 0 38 18 1 0 0 0 0 38 35 1 0 0 0 0 39 10 1 6 0 0 0 39 19 1 0 0 0 0 39 34 1 0 0 0 0 40 11 1 6 0 0 0 40 27 1 0 0 0 0 40 33 1 0 0 0 0 41 12 1 0 0 0 0 41 13 1 0 0 0 0 26 41 1 6 0 0 0 42 28 2 0 0 0 0 43 30 2 0 0 0 0 33 44 1 1 0 0 0 34 45 1 1 0 0 0 46 36 2 0 0 0 0 38 47 1 1 0 0 0 40 48 1 1 0 0 0 49 14 1 0 0 0 0 39 49 1 1 0 0 0 50 21 1 0 0 0 0 50 37 1 0 0 0 0 51 25 1 0 0 0 0 51 29 1 0 0 0 0 52 27 1 0 0 0 0 52 36 1 0 0 0 0 53 28 1 0 0 0 0 32 53 1 1 0 0 0 29 54 1 1 0 0 0 31 54 1 6 0 0 0 35 55 1 6 0 0 0 37 55 1 1 0 0 0 57 56 1 0 0 0 0 58 57 1 0 0 0 0 59 58 1 0 0 0 0 60 59 1 0 0 0 0 61 60 1 0 0 0 0 62 61 1 0 0 0 0 63 62 1 0 0 0 0 64 63 1 0 0 0 0 65 64 1 0 0 0 0 66 65 1 0 0 0 0 67 66 1 0 0 0 0 71 67 1 0 0 0 0 72 68 1 0 0 0 0 72 69 2 0 0 0 0 72 70 2 0 0 0 0 72 71 1 0 0 0 0 20 73 1 6 0 0 0 21 74 1 1 0 0 0 22 75 1 6 0 0 0 23 76 1 1 0 0 0 24 77 1 6 0 0 0 25 78 1 1 0 0 0 26 79 1 1 0 0 0 27 80 1 1 0 0 0 29 81 1 6 0 0 0 31 82 1 1 0 0 0 32 83 1 6 0 0 0 33 84 1 6 0 0 0 34 85 1 6 0 0 0 35 86 1 1 0 0 0 37 87 1 1 0 0 0 M END > DBSALT001358 > drugbank > CCCCCCCCCCCCOS(O)(=O)=O.[H][C@@]1(C)C[C@]([H])(N(C)C)[C@@]([H])(OC(=O)CC)[C@]([H])(O[C@]2([H])[C@@]([H])(C)[C@]([H])(O[C@@]3([H])C[C@@](C)(OC)[C@@]([H])(O)[C@]([H])(C)O3)[C@@]([H])(C)C(=O)O[C@]([H])(CC)[C@@](C)(O)[C@]([H])(O)[C@@]([H])(C)C(=O)[C@]([H])(C)C[C@@]2(C)O)O1 > InChI=1S/C40H71NO14.C12H26O4S/c1-15-27-40(11,48)33(44)22(5)30(43)20(3)18-38(9,47)35(55-37-32(53-28(42)16-2)26(41(12)13)17-21(4)50-37)23(6)31(24(7)36(46)52-27)54-29-19-39(10,49-14)34(45)25(8)51-29;1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15/h20-27,29,31-35,37,44-45,47-48H,15-19H2,1-14H3;2-12H2,1H3,(H,13,14,15)/t20-,21-,22+,23+,24-,25+,26+,27-,29+,31+,32-,33-,34+,35-,37+,38-,39-,40-;/m1./s1 > AWMFUEJKWXESNL-JZBHMOKNSA-N > C52H97NO18S > 1056.4 > 1055.642636461 > 13 > 169 > 84.8634804372164 > 0 > 4 > 0 > 0 > (2S,3R,4S,6R)-4-(dimethylamino)-2-{[(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-7,12,13-trihydroxy-4-{[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy}-3,5,7,9,11,13-hexamethyl-2,10-dioxo-1-oxacyclotetradecan-6-yl]oxy}-6-methyloxan-3-yl propanoate; (dodecyloxy)sulfonic acid > 3.18 > 3.7380501046666654 > -3.63 > 1 > 3 > 1 > 13.221898722052934 > 12.663940876900543 > 7.86700900717075 > 199.97999999999993 > 199.81550000000004 > 22 > 0 > 1.87e-01 g/l > N-dodecyl sulfate; erythromycin propionate > 0 > DBSALT001358 > Erythromycin estolate > DB00199 > Erythromycin > 3521-62-8 > XRJ2P631HP $$$$