Mrv1909 11181900142D 71 76 0 0 0 0 999 V2000 5.7889 0.3637 0.0000 Ca 0 2 0 0 0 0 0 0 0 0 0 0 0.9447 2.0676 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9547 2.8697 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2101 1.6625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6668 1.6255 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2494 3.2875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7048 3.3117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9547 3.6949 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4996 2.0688 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2101 0.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4132 2.0461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6668 0.8006 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4926 2.8938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2494 4.1125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4197 2.8581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7048 4.1368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2210 1.6636 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1292 1.6334 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.3745 0.3928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9466 0.3874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1914 3.3192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1358 3.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9249 2.0816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8568 1.1402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9249 2.9066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1914 4.1443 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8555 2.8537 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1358 4.0910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6414 1.6807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6098 3.3192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3557 2.0919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3557 2.9182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6098 4.1442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9447 1.2429 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4996 1.2437 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9633 -3.1842 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9733 -2.3822 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2287 -3.5893 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6854 -3.6263 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2680 -1.9643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7234 -1.9401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9733 -1.5570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4810 -3.1830 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2287 -4.4144 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4318 -3.2057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6854 -4.4513 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4740 -2.3580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2680 -1.1393 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4384 -2.3937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7234 -1.1150 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2023 -3.5882 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1477 -3.6184 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.3931 -4.8590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9653 -4.8644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1728 -1.9326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1543 -1.9810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9062 -3.1702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8382 -4.1116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9062 -2.3452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1728 -1.1075 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8741 -2.3981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1543 -1.1608 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6228 -3.5711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5912 -1.9326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3371 -3.1599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3371 -2.3336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5912 -1.1076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9633 -4.0089 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4810 -4.0081 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9918 -4.3839 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0104 0.8679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 1 0 0 0 4 9 1 0 0 0 0 4 10 1 1 0 0 0 5 11 1 0 0 0 0 5 12 1 1 0 0 0 6 13 2 0 0 0 0 6 14 1 0 0 0 0 7 15 1 0 0 0 0 7 16 2 0 0 0 0 9 17 1 0 0 0 0 11 18 1 0 0 0 0 12 19 1 0 0 0 0 12 20 1 0 0 0 0 13 21 1 0 0 0 0 15 22 1 0 0 0 0 17 23 1 0 0 0 0 17 24 1 1 0 0 0 21 25 1 0 0 0 0 21 26 2 0 0 0 0 22 27 1 0 0 0 0 22 28 2 0 0 0 0 23 29 1 0 0 0 0 25 30 1 0 0 0 0 29 31 2 0 0 0 0 30 32 2 0 0 0 0 30 33 1 0 0 0 0 9 13 1 0 0 0 0 11 15 2 0 0 0 0 23 25 2 0 0 0 0 31 32 1 0 0 0 0 2 34 1 1 0 0 0 9 35 1 1 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 36 39 1 0 0 0 0 37 40 1 0 0 0 0 37 41 1 0 0 0 0 37 42 1 1 0 0 0 38 43 1 0 0 0 0 38 44 1 1 0 0 0 39 45 1 0 0 0 0 39 46 1 1 0 0 0 40 47 2 0 0 0 0 40 48 1 0 0 0 0 41 49 1 0 0 0 0 41 50 2 0 0 0 0 43 51 1 0 0 0 0 45 52 1 0 0 0 0 46 53 1 0 0 0 0 46 54 1 0 0 0 0 47 55 1 0 0 0 0 49 56 1 0 0 0 0 51 57 1 0 0 0 0 51 58 1 1 0 0 0 55 59 1 0 0 0 0 55 60 2 0 0 0 0 56 61 1 0 0 0 0 56 62 2 0 0 0 0 57 63 1 0 0 0 0 59 64 1 0 0 0 0 63 65 2 0 0 0 0 64 66 2 0 0 0 0 64 67 1 0 0 0 0 43 47 1 0 0 0 0 45 49 2 0 0 0 0 57 59 2 0 0 0 0 65 66 1 0 0 0 0 36 68 1 1 0 0 0 43 69 1 1 0 0 0 51 70 1 0 0 0 0 17 71 1 0 0 0 0 M CHG 3 1 2 18 -1 52 -1 M END > DBSALT001478 > drugbank > [Ca++].[H][C@@]12[C@@H](O)[C@@]3([H])C(=C(O)[C@]1(O)C(=O)C(C(N)=O)=C([O-])[C@H]2N(C)C)C(=O)C1=C(C=CC=C1O)[C@@]3(C)O.[H][C@@]12[C@@H](O)[C@@]3([H])C(=C(O)[C@]1(O)C(=O)C(C(N)=O)=C([O-])[C@H]2N(C)C)C(=O)C1=C(C=CC=C1O)[C@@]3(C)O > InChI=1S/2C22H24N2O9.Ca/c2*1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29;/h2*4-6,12-14,17,25,27-29,32-33H,1-3H3,(H2,23,31);/q;;+2/p-2/t2*12-,13-,14+,17+,21-,22+;/m11./s1 > KIPLYOUQVMMOHB-MXWBXKMOSA-L > C44H46CaN4O18 > 958.94 > 958.2433016 > 10 > 113 > 42.983049991183094 > 0 > 6 > 0 > 0 > calcium bis((1S,4aS,11S,11aR,12S,12aR)-3-carbamoyl-1-(dimethylamino)-4a,5,7,11,12-pentahydroxy-11-methyl-4,6-dioxo-1,4,4a,6,11,11a,12,12a-octahydrotetracen-2-olate) > 0.29 > -4.542687561099612 > -3.75 > 0 > 8 > 0 > 7.283026120342497 > 3.182831158565855 > 8.290952003747398 > 204.67999999999998 > 125.94849999999997 > 4 > 0 > 1.70e-01 g/l > pentostatin > 0 > DBSALT001478 > Oxytetracycline calcium > DB00595 > Oxytetracycline > 13303-91-8 > C8MRZ07FDV $$$$