Mrv1533006041516502D 69 72 0 0 1 0 999 V2000 5.2401 0.5786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3172 -3.3951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7728 -0.2546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6193 -0.9633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5165 -1.3328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3520 -2.6601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8039 -3.7527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8797 -3.2124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2199 -0.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8507 -0.8945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7775 -4.5407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1633 0.2606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4642 -1.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9531 -4.5705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8482 -0.2253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0314 -0.3411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1547 -2.5118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6899 0.2235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3287 -1.7909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0106 -4.5205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6318 0.0212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7963 -2.7234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4646 -1.0230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4127 -0.1954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1640 -3.8118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5809 -1.9190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2395 -0.7399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3891 0.6615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7893 -2.4753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7395 -4.9070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5777 0.6231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6397 -1.6532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5666 -5.2993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1564 0.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9550 -2.3113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7208 0.5699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8015 -3.0707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9943 -0.7199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2876 -2.0739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7641 -2.0348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5896 -0.1388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7232 -1.1064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4943 -1.8474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9808 -3.6961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1231 -2.8834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6123 -2.4188 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 5.4386 -4.4690 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7482 -1.3894 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0882 1.0995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4016 -1.2937 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3943 -2.4970 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4268 -3.2164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7692 -5.7315 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6343 1.4462 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2622 0.1626 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2017 -0.9540 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2533 -2.3820 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0046 -5.9985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7421 -5.3291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6477 1.1895 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9732 0.6557 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1814 -1.5180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5287 -2.9041 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4354 -2.3622 0.0000 Co 0 3 0 0 0 0 0 0 0 0 0 0 0.5641 -0.2040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2344 -0.1225 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3391 -3.7984 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3132 -2.6994 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9429 -1.9557 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12 9 1 0 0 0 0 13 10 1 0 0 0 0 14 11 1 0 0 0 0 16 15 1 0 0 0 0 21 1 1 0 0 0 0 22 2 1 0 0 0 0 23 9 1 0 0 0 0 24 10 1 0 0 0 0 25 11 1 0 0 0 0 26 17 1 0 0 0 0 27 18 2 0 0 0 0 27 23 1 0 0 0 0 28 18 1 0 0 0 0 29 19 1 0 0 0 0 30 20 1 0 0 0 0 31 12 1 0 0 0 0 32 13 1 0 0 0 0 33 14 1 0 0 0 0 34 15 1 0 0 0 0 35 17 1 0 0 0 0 36 21 2 0 0 0 0 36 24 1 0 0 0 0 37 22 2 0 0 0 0 37 25 1 0 0 0 0 38 21 1 0 0 0 0 39 22 1 0 0 0 0 40 26 1 0 0 0 0 41 3 1 0 0 0 0 41 4 1 0 0 0 0 41 24 1 0 0 0 0 41 28 1 0 0 0 0 42 5 1 0 0 0 0 42 16 1 0 0 0 0 42 26 1 0 0 0 0 42 38 1 0 0 0 0 43 6 1 0 0 0 0 43 19 1 0 0 0 0 43 23 1 0 0 0 0 43 39 1 0 0 0 0 44 7 1 0 0 0 0 44 20 1 0 0 0 0 44 25 1 0 0 0 0 45 8 1 0 0 0 0 45 40 1 0 0 0 0 45 44 1 0 0 0 0 46 29 1 0 0 0 0 47 30 2 0 0 0 0 48 27 1 0 0 0 0 48 39 2 0 0 0 0 49 28 2 0 0 0 0 49 36 1 0 0 0 0 50 38 2 0 0 0 0 50 40 1 0 0 0 0 51 37 1 0 0 0 0 51 45 1 0 0 0 0 52 29 2 0 0 0 0 53 30 1 0 0 0 0 54 31 2 0 0 0 0 55 31 1 0 0 0 0 56 32 2 0 0 0 0 57 32 1 0 0 0 0 58 33 2 0 0 0 0 59 33 1 0 0 0 0 60 34 2 0 0 0 0 61 34 1 0 0 0 0 62 35 2 0 0 0 0 63 35 1 0 0 0 0 65 23 1 0 0 0 0 66 24 1 0 0 0 0 67 25 1 0 0 0 0 68 26 1 0 0 0 0 69 40 1 0 0 0 0 M CHG 2 46 -1 64 1 M END > M2MDB000247 > M2MDB > [Co+].[H]C1(CCC(O)=O)\C2=C\C3=N\C(=C(C)\C4=NC([H])(C([H])(CC(O)=O)C4(C)CCC(O)=O)C4(C)N\C(=C(C)/C(=N2)C1(C)CC([NH-])=O)C([H])(CCC(O)=O)C4(C)CC(O)=N)\C([H])(CCC(O)=O)C3(C)C > InChI=1S/C45H62N6O12.Co/c1-21-36-24(10-13-32(56)57)41(3,4)28(49-36)18-27-23(9-12-31(54)55)43(6,19-29(46)52)39(48-27)22(2)37-25(11-14-33(58)59)44(7,20-30(47)53)45(8,51-37)40-26(17-35(62)63)42(5,38(21)50-40)16-15-34(60)61;/h18,23-26,40H,9-17,19-20H2,1-8H3,(H10,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63);/q;+1/p-1 > NKLHEMWEQJCPPF-UHFFFAOYSA-M > C45H61CoN6O12 > 936.946 > 936.36794 > 18 > 125 > 91.70589894667151 > 0 > 9 > 0 > 0 > λ¹-cobalt(1+) ion 2-[(1R,2R,3S,4S,8S,9S,14S,18R,19R)-4,9,14,18-tetrakis(2-carboxyethyl)-19-(carboxymethyl)-3-[(C-hydroxycarbonimidoyl)methyl]-2,3,6,8,13,13,16,18-octamethyl-20,21,22,23-tetraazapentacyclo[15.2.1.1²,⁵.1⁷,¹⁰.1¹²,¹⁵]tricosa-5,7(22),10,12(21),15,17(20)-hexaen-8-yl]ethan-1-aminide > 0.83 > -2.7627993607160444 > -4.22 > 1 > 5 > -2 > 3.9187169015639407 > 3.5174993822301643 > 8.943674899598886 > 316.98999999999995 > 239.42610000000013 > 18 > 0 > 5.71e-02 g/l > λ¹-cobalt(1+) ion 2-[(1R,2R,3S,4S,8S,9S,14S,18R,19R)-4,9,14,18-tetrakis(2-carboxyethyl)-19-(carboxymethyl)-3-(C-hydroxycarbonimidoylmethyl)-2,3,6,8,13,13,16,18-octamethyl-20,21,22,23-tetraazapentacyclo[15.2.1.1²,⁵.1⁷,¹⁰.1¹²,¹⁵]tricosa-5,7(22),10,12(21),15,17(20)-hexaen-8-yl]ethanaminide > 0 > ECMDB01083 > Cob(I)yrinate a,c diamide $$$$