Mrv1572004221605282D 71 76 0 0 1 0 999 V2000 -0.1942 -2.6524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5298 2.8036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2430 0.3286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6719 -0.4964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5285 3.2161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9004 3.2161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9004 -4.2089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6183 -2.5092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6162 -1.7339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9017 -2.1464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6162 -0.9089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2443 0.7411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5298 0.3286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0438 -2.1464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9004 1.5661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6719 1.9786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9004 -0.9089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5298 1.9786 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5285 0.7411 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6719 0.3286 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1873 -1.7339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3294 -1.7339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7583 -1.7339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1860 1.9786 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.2443 1.5661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9017 -0.4964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3864 1.5661 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6149 -0.4964 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8153 0.7411 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9004 0.7411 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9575 1.5661 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1873 -0.9089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3294 -0.9089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7583 -0.9089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6149 -2.1464 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4728 -2.1464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4728 -0.4964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0438 -0.4964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5285 1.5661 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3864 0.7411 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6149 -2.9714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9004 -1.7339 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1860 2.8036 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.9588 1.9786 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9017 0.3286 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1009 1.9786 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4728 -2.9714 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4728 0.3286 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0438 0.3286 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3294 -3.3839 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0880 -1.5907 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9004 -3.3839 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8153 1.5661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1860 0.3286 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9575 0.7411 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6149 0.3286 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1009 0.3286 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2430 1.9786 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6198 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.8153 2.3911 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2430 1.1536 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3864 -0.0839 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5285 2.3911 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1009 1.1536 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3294 -0.0839 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8153 -0.0839 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9004 -0.0839 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6719 1.1536 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3294 -2.5589 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1860 1.1536 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2114 0.7411 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8 1 1 0 0 0 0 10 9 2 0 0 0 0 11 9 1 0 0 0 0 13 12 1 0 0 0 0 18 2 1 6 0 0 0 19 3 1 1 0 0 0 20 4 1 1 0 0 0 21 10 1 0 0 0 0 22 14 2 0 0 0 0 23 14 1 0 0 0 0 24 15 1 0 0 0 0 25 12 1 0 0 0 0 25 18 1 0 0 0 0 26 11 2 0 0 0 0 27 16 1 0 0 0 0 28 17 1 0 0 0 0 29 13 1 0 0 0 0 30 15 1 0 0 0 0 31 16 1 0 0 0 0 32 21 2 0 0 0 0 32 26 1 0 0 0 0 33 22 1 0 0 0 0 33 28 1 0 0 0 0 34 23 2 0 0 0 0 35 22 1 0 0 0 0 36 21 1 0 0 0 0 36 23 1 0 0 0 0 37 32 1 0 0 0 0 37 34 1 0 0 0 0 38 33 2 0 0 0 0 38 34 1 0 0 0 0 39 19 1 0 0 0 0 39 24 1 0 0 0 0 40 20 1 0 0 0 0 40 27 1 0 0 0 0 35 41 1 1 0 0 0 42 8 1 1 0 0 0 42 17 1 0 0 0 0 42 35 1 0 0 0 0 43 5 1 0 0 0 0 43 6 1 0 0 0 0 24 43 1 1 0 0 0 44 25 2 0 0 0 0 45 26 1 0 0 0 0 27 46 1 1 0 0 0 47 36 2 0 0 0 0 48 37 2 0 0 0 0 49 38 1 0 0 0 0 50 41 2 0 0 0 0 42 51 1 6 0 0 0 52 7 1 0 0 0 0 52 41 1 0 0 0 0 53 18 1 0 0 0 0 53 29 1 0 0 0 0 54 19 1 0 0 0 0 54 30 1 0 0 0 0 55 20 1 0 0 0 0 55 31 1 0 0 0 0 28 56 1 6 0 0 0 30 56 1 6 0 0 0 29 57 1 1 0 0 0 40 57 1 1 0 0 0 31 58 1 1 0 0 0 39 58 1 6 0 0 0 18 60 1 1 0 0 0 19 61 1 6 0 0 0 20 62 1 6 0 0 0 24 63 1 6 0 0 0 27 64 1 6 0 0 0 28 65 1 1 0 0 0 29 66 1 6 0 0 0 30 67 1 1 0 0 0 31 68 1 1 0 0 0 35 69 1 6 0 0 0 39 70 1 6 0 0 0 40 71 1 6 0 0 0 M END > DBSALT001935 > drugbank > Cl.[H][C@]1(O)C[C@]([H])(O[C@]2([H])[C@]([H])(C)O[C@]([H])(C[C@]2([H])N(C)C)O[C@@]2([H])C[C@](O)(CC)[C@]([H])(C(=O)OC)C3=CC4=C(C(O)=C23)C(=O)C2=C(C=CC=C2O)C4=O)O[C@@]([H])(C)[C@@]1([H])O[C@@]1([H])CCC(=O)[C@]([H])(C)O1 > InChI=1S/C42H53NO15.ClH/c1-8-42(51)17-28(33-22(35(42)41(50)52-7)14-23-34(38(33)49)37(48)32-21(36(23)47)10-9-11-26(32)45)56-30-15-24(43(5)6)39(19(3)54-30)58-31-16-27(46)40(20(4)55-31)57-29-13-12-25(44)18(2)53-29;/h9-11,14,18-20,24,27-31,35,39-40,45-46,49,51H,8,12-13,15-17H2,1-7H3;1H/t18-,19-,20-,24-,27-,28-,29-,30-,31-,35-,39+,40+,42+;/m0./s1 > KUSMIBXCRZTVML-PCCPLWKKSA-N > C42H54ClNO15 > 848.34 > 847.3181977 > 15 > 113 > 85.40380880647247 > 0 > 4 > 0 > 0 > methyl (1R,2R,4S)-4-{[(2R,4S,5S,6S)-4-(dimethylamino)-5-{[(2S,4S,5S,6S)-4-hydroxy-6-methyl-5-{[(2R,6S)-6-methyl-5-oxooxan-2-yl]oxy}oxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-2-ethyl-2,5,7-trihydroxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracene-1-carboxylate hydrochloride > 2.79 > 3.975094423405608 > -3.57 > 1 > 7 > 1 > 8.101086648912505 > 7.469178331152877 > 8.639237523602342 > 217.04999999999993 > 203.86580000000006 > 10 > 0 > 2.18e-01 g/l > aclacinomycin A hydrochloride > 0 > DBSALT001935 > Aclarubicin hydrochloride > DB11617 > Aclarubicin > 75443-99-1 > 501948RI66 $$$$