Mrv2104 05272301552D 62 66 0 0 0 0 999 V2000 -0.0321 -2.6221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3924 -1.8454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5159 -1.8332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1794 -2.3745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0473 -3.1889 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9507 -2.0817 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.4462 -1.0222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2457 -0.8189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7663 0.1186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4806 0.5312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1782 0.9716 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8127 0.4443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5072 -0.3221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5934 -1.0280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5630 -1.8975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4331 -2.3372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2376 -2.8158 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8817 -2.9737 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.6839 -0.2683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8877 -0.6401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2270 -1.5405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0381 -1.4954 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7897 -2.3091 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.7501 -0.0763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1628 -0.7906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9291 -1.0962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4667 -0.4043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7963 0.3984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5187 0.8674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3587 0.8585 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6463 1.7315 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.8754 -1.9194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7264 -2.2716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6154 -2.3041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3960 -1.9890 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3488 -2.7943 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.0758 -2.1227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6354 -1.4251 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5553 -3.0601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8409 -3.4728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5354 -4.2392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2571 -4.7047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8491 -5.1218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3190 -5.8801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1190 -6.2351 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2560 -6.7548 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.7122 -4.1854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0613 -4.8394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2587 -5.2470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5806 -5.7857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2610 -5.7109 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6195 -6.6574 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.5089 -3.3858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2065 -2.9454 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5714 -2.8653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1588 -2.1509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6861 -1.5165 0.0000 N 0 3 0 0 0 2 0 0 0 0 0 0 -0.1529 -0.3296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3746 0.5186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0269 1.1294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8679 1.1079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9568 2.0044 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 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 4 6 1 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 4 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 13 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 10 19 2 0 0 0 0 12 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 26 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 36 1 0 0 0 0 32 37 2 0 0 0 0 37 38 1 0 0 0 0 25 38 1 0 0 0 0 39 37 1 4 0 0 0 39 40 2 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 41 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 2 0 0 0 0 44 46 1 0 0 0 0 41 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 2 0 0 0 0 50 52 1 0 0 0 0 47 53 1 0 0 0 0 53 54 2 0 0 0 0 40 54 1 0 0 0 0 55 53 1 4 0 0 0 55 56 2 0 0 0 0 56 57 1 0 0 0 0 8 57 1 0 0 0 0 2 56 1 0 0 0 0 7 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 60 61 2 0 0 0 0 60 62 1 0 0 0 0 M CHG 8 6 -1 18 -1 23 -1 31 -1 36 -1 46 -1 52 -1 57 1 M CHG 1 62 -1 M END > NP0339755 > NP-MRD > CC1(CC([O-])=O)C(CCC([O-])=O)C2=CC3=C(CC([O-])=O)C(CCC([O-])=O)=C(CC4=C(CCC([O-])=O)C(CC([O-])=O)=C(N4)C=C4N=C(C=C1[N+]2)C(CCC([O-])=O)C4(C)CC([O-])=O)N3 > InChI=1/C42H47N4O16/c1-41(17-39(59)60)23(5-9-35(51)52)29-14-27-21(11-37(55)56)19(3-7-33(47)48)25(43-27)13-26-20(4-8-34(49)50)22(12-38(57)58)28(44-26)15-31-42(2,18-40(61)62)24(6-10-36(53)54)30(46-31)16-32(41)45-29/h14-16,23-24,43-44H,3-13,17-18H2,1-2H3,(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)/q+1/p-8 > IINDTRQEKALDBW-UHFFFAOYNA-F > C42H39N4O16 > 855.79 > 855.239946251 > 17 > 101 > 85.48507771464519 > 0 > 2 > -7 > 0 > 5,9,15,20-tetrakis(2-carboxylatoethyl)-4,10,14,19-tetrakis(carboxylatomethyl)-14,19-dimethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1,3,5,8,10,12,16(22),17-octaen-21-ylium > -0.2284977848759447 > 1 > 5 > -7 > 3.5298419926014684 > 3.157179538678819 > 374.21 > 303.3288000000001 > 20 > 0 > 5,9,15,20-tetrakis(2-carboxylatoethyl)-4,10,14,19-tetrakis(carboxylatomethyl)-14,19-dimethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1,3,5,8,10,12,16(22),17-octaen-21-ylium > 0 > NP0339755 > precorrin-2 $$$$