Mrv1909 01072022302D 67 71 0 0 0 0 999 V2000 -6.4068 0.2635 0.0000 Mg 0 2 0 0 0 0 0 0 0 0 0 0 -10.2946 -0.9236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5100 -1.1787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8969 -0.6266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8969 0.1968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5643 0.6817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4780 1.5022 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1136 0.4513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8254 1.2376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0731 1.5726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8186 2.3558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3706 2.9690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1156 3.7536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9950 2.3558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7405 1.5726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4068 1.0885 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 -4.9572 1.3181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7001 0.5610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1841 -0.1051 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7001 -0.7713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9167 -0.5169 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2493 -1.0019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4956 -0.6663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8282 -1.1513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9144 -1.9718 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0744 -0.8157 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4070 -1.3007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3466 -0.9651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0140 -1.4501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9278 -2.2706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7678 -1.1146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4352 -1.5995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1889 -1.2640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8563 -1.7489 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7701 -2.5694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6101 -1.4133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2775 -1.8983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0312 -1.5627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6987 -2.0477 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.6124 -2.8682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4523 -1.7121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1198 -2.1971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8735 -1.8615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5410 -2.3465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2946 -2.0109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4547 -3.1670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9167 0.3066 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3036 0.8586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9011 -1.6270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7207 -1.7078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4313 -1.2914 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 -7.0468 -1.8387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8500 -1.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1136 -0.8812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6294 -0.2149 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.7165 -2.5931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8969 -2.5124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1864 -2.9286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1916 -3.7536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5709 -2.3815 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7650 -2.5581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2090 -1.9485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5150 -3.3443 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7091 -3.5210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1336 -3.3050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5101 3.0232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0316 0.4738 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 5 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 11 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 10 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 6 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 1 0 0 0 34 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 1 0 0 0 39 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 44 46 1 0 0 0 0 21 47 1 0 0 0 0 18 47 1 0 0 0 0 47 48 1 1 0 0 0 20 49 1 0 0 0 0 49 50 2 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 2 0 0 0 0 53 54 1 0 0 0 0 4 54 1 0 0 0 0 54 55 2 0 0 0 0 8 55 1 0 0 0 0 52 56 1 0 0 0 0 56 57 2 0 0 0 0 50 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 2 0 0 0 0 58 60 1 0 0 0 0 49 60 1 0 0 0 0 60 61 1 1 0 0 0 61 62 2 0 0 0 0 61 63 1 0 0 0 0 63 64 1 0 0 0 0 56 65 1 0 0 0 0 14 66 1 0 0 0 0 6 67 1 0 0 0 0 M CHG 3 1 2 16 -1 51 -1 M END > DB04506 > drugbank > [Mg++].[H]C(=O)C1=C(CC)C2=N\C\1=C/C1=C(C=C)C(C)=C([N-]1)\C=C1/N=C([C@@H](CCC(=O)OC\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]1C)C1=C3[N-]/C(=C\2)C(C)=C3C(=O)[C@@H]1C(=O)OC > InChI=1S/C55H71N4O6.Mg/c1-12-38-35(8)42-27-43-36(9)40(23-24-48(61)65-26-25-34(7)22-16-21-33(6)20-15-19-32(5)18-14-17-31(3)4)52(58-43)50-51(55(63)64-11)54(62)49-37(10)44(59-53(49)50)28-46-39(13-2)41(30-60)47(57-46)29-45(38)56-42;/h12,25,27-33,36,40,51H,1,13-24,26H2,2-11H3,(H-,56,57,58,59,60,62);/q-1;+2/p-1/b34-25+;/t32-,33-,36+,40+,51-;/m1./s1 > NSMUHPMZFPKNMZ-VBYMZDBQSA-M > C55H70MgN4O6 > 907.492 > 906.51457769 > 8 > 136 > 0.006397560281262259 > 106.95371990796218 > 0 > 0 > 0 > 0 > magnesium(2+) (3R,21S,22S)-16-ethenyl-11-ethyl-12-formyl-3-(methoxycarbonyl)-17,21,26-trimethyl-4-oxo-22-(3-oxo-3-{[(2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-yl]oxy}propyl)-7,23,24,25-tetraazahexacyclo[18.2.1.1^{5,8}.1^{10,13}.1^{15,18}.0^{2,6}]hexacosa-1(23),2(6),5(26),8,10(25),11,13,15,17,19-decaene-7,24-diide > 8.04 > 13.930840456333335 > -6.96 > 1 > 0 > 6 > 0 > 15.899903377956317 > 11.75094623005774 > 4.702007760053264 > 138.29999999999998 > 262.9743000000001 > 23 > 0 > 1.06e-04 g/l > (E)-N''-(4-chlorophenyl)-N-hydroxyguanidine > 0 > DB04506 > EXPT00908 > experimental > Chlorophyll B $$$$