Mrv1909 02132319252D 77 84 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 Mn 0 1 0 0 0 0 0 0 0 0 0 0 2.8621 -6.5842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8607 -5.7592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5745 -5.3455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5731 -4.5205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2869 -4.1068 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2856 -3.2818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9994 -2.8681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7145 -3.2795 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.7159 -4.1045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4310 -4.5158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1448 -4.1021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1434 -3.2771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4283 -2.8658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4269 -2.0408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6914 -1.6373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9338 -2.0538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3727 -1.5024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7467 -0.7379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5677 -0.8771 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3599 -0.0386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5352 -0.0593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1408 -0.7840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3161 -0.8047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8857 -0.1008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2801 0.6238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1049 0.6445 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.4992 1.3691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0689 2.0730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4633 2.7976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0330 3.5015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4274 4.2261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9970 4.9300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3914 5.6546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7339 0.7260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3764 1.4255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9569 2.0162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6918 1.6713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5231 0.8792 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 6.4204 2.0582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4202 2.8832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7056 3.2955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7054 4.1205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4197 4.5332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1343 4.1209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1346 3.2959 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.8491 2.8836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5635 3.2963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5633 4.1213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2776 4.5340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2774 5.3590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9918 5.7717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9915 6.5967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1264 1.6838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8843 2.0710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4454 1.5196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0422 0.7548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2800 0.8653 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4584 0.0265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2833 0.0395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6845 0.7604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5094 0.7734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9331 0.0656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5320 -0.6553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7071 -0.6683 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 9.3059 -1.3892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7296 -2.0971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3284 -2.8180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7522 -3.5259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3510 -4.2468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7747 -4.9546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3736 -5.6755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0840 -0.6795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4715 -1.4666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9201 -2.0278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1263 -1.6541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2658 -0.8623 0.0000 N 0 5 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 1 0 0 0 0 5 6 1 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 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 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 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 16 20 2 0 0 0 0 19 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 22 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 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 21 35 1 0 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 38 39 1 0 0 0 0 35 39 1 0 0 0 0 38 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 2 0 0 0 0 42 43 1 0 0 0 0 43 44 2 0 0 0 0 44 45 1 0 0 0 0 45 46 2 0 0 0 0 41 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 40 54 2 0 0 0 0 54 55 1 0 0 0 0 55 56 2 0 0 0 0 56 57 1 0 0 0 0 57 58 2 0 0 0 0 54 58 1 0 0 0 0 57 59 1 0 0 0 0 59 60 1 0 0 0 0 60 61 2 0 0 0 0 61 62 1 0 0 0 0 62 63 2 0 0 0 0 63 64 1 0 0 0 0 64 65 2 0 0 0 0 60 65 1 0 0 0 0 65 66 1 0 0 0 0 66 67 1 0 0 0 0 67 68 1 0 0 0 0 68 69 1 0 0 0 0 69 70 1 0 0 0 0 70 71 1 0 0 0 0 71 72 1 0 0 0 0 59 73 2 0 0 0 0 73 74 1 0 0 0 0 74 75 2 0 0 0 0 75 76 1 0 0 0 0 15 76 2 0 0 0 0 76 77 1 0 0 0 0 73 77 1 0 0 0 0 M CHG 7 1 3 9 1 27 1 39 -1 46 1 65 1 77 -1 M END > DB17516 > drugbank > [Mn+3].CCCCOCC[N+]1=CC=CC=C1\C1=C2/C=CC(=N2)\C(=C2/[N-]\C(\C=C2)=C(/C2=N/C(/C=C2)=C(\C2=CC=C1[N-]2)C1=CC=CC=[N+]1CCOCCCC)C1=CC=CC=[N+]1CCOCCCC)\C1=CC=CC=[N+]1CCOCCCC > InChI=1S/C64H76N8O4.Mn/c1-5-9-41-73-45-37-69-33-17-13-21-57(69)61-49-25-27-51(65-49)62(58-22-14-18-34-70(58)38-46-74-42-10-6-2)53-29-31-55(67-53)64(60-24-16-20-36-72(60)40-48-76-44-12-8-4)56-32-30-54(68-56)63(52-28-26-50(61)66-52)59-23-15-19-35-71(59)39-47-75-43-11-7-3;/h13-36H,5-12,37-48H2,1-4H3;/q+2;+3 > CZXJDWRMJZZOTQ-UHFFFAOYSA-N > C64H76MnN8O4 > 1076.299 > 1075.534254 > 8 > 153 > 4.000250501346523 > 119.72824313997947 > 0 > 0 > 5 > 0 > manganese(3+) 2,7,12,17-tetrakis[1-(2-butoxyethyl)pyridin-1-ium-2-yl]-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaene-21,23-diide > 2.02 > -4.635483957220314 > -7.79 > 1 > 4 > 9 > 4 > 12.505659791565572 > 11.487355987154336 > 3.3604005329896114 > 104.0 > 309.3951999999999 > 24 > 0 > 2.12e-05 g/l > 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile > 0 > DB17516 > investigational > BMX-001 free base > Manganese(5+), ((2,2',2'',2'''-(21h,23h-porphine-5,10,15,20-tetrayl-.kappa.n21,.kappa.n22,.kappa.n23,.kappa.n24)tetrakis(1-(2-butoxyethyl)pyridiniumato))(2-))-, (sp-4-1)- > BMX-001 $$$$