Mrv1909 10152020222D 91101 0 0 0 0 999 V2000 -7.4002 -6.3584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6007 -5.5582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0079 -4.9844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2085 -4.1841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6157 -3.6103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8224 -3.8368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1232 -3.3988 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4906 -3.9284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7988 -4.6937 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6218 -4.6371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2146 -5.2109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0666 -2.5758 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.6992 -2.0462 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3911 -1.2809 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.8291 -0.5818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4426 0.1470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5680 -1.3375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0385 -0.7049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2258 -0.8472 0.0000 P 0 0 2 0 0 0 0 0 0 0 0 0 -3.3681 -1.6598 0.0000 O 0 5 0 0 0 2 0 0 0 0 0 0 -3.0835 -0.0346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4132 -0.9895 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8836 -0.3569 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1667 0.4179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0710 -0.4992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5414 0.1333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2711 -0.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5542 -0.7839 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8007 0.6236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6133 0.4812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1429 1.1138 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4584 1.5744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7166 0.5211 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5743 -0.2915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7994 -0.5745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6571 -1.3872 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1668 -0.0450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4577 0.8836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3420 1.7004 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.5293 1.8427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2195 2.8601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3945 2.8528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4459 3.6534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2704 3.6831 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.4969 4.4764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5411 4.6783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3063 4.3701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2497 3.5470 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.0150 3.2389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1066 2.1793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9150 2.0149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7201 1.4505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9075 1.5928 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.5210 0.8639 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1921 0.1073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0948 0.2711 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4453 -0.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5328 -0.4279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1464 -1.1568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5843 -1.8559 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3219 -1.1866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8359 0.6336 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5648 0.2472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2639 0.6852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9928 0.2987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0226 -0.5257 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6919 0.7367 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1924 2.6308 0.0000 Co 0 0 2 0 0 0 0 0 0 0 0 0 6.5446 3.8715 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1184 3.2787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1941 4.3802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9594 4.0720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6089 4.5807 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0752 3.2552 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1066 4.5706 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4148 5.3359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9061 5.9854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2142 6.7507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7056 7.4002 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0311 6.8665 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8124 4.9370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2386 5.5298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3420 5.5696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1629 4.4283 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3696 4.6548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1691 5.4550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3757 5.6815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2169 5.1077 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1752 6.4818 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3675 -2.1378 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6022 -2.4459 0.0000 O 0 0 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 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 6 10 1 0 0 0 0 10 11 2 0 0 0 0 3 11 1 0 0 0 0 12 7 1 1 0 0 0 12 13 1 0 0 0 0 14 13 1 0 0 0 0 14 15 1 6 0 0 0 15 16 1 0 0 0 0 17 14 1 0 0 0 0 17 18 1 1 0 0 0 19 18 1 6 0 0 0 19 20 1 1 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 23 22 1 0 0 0 0 23 24 1 6 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 31 30 1 1 0 0 0 31 32 1 6 0 0 0 31 33 1 0 0 0 0 33 34 1 6 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 35 37 2 0 0 0 0 33 38 1 0 0 0 0 38 39 2 0 0 0 0 39 40 1 0 0 0 0 31 40 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 41 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 46 47 1 0 0 0 0 47 48 2 0 0 0 0 48 49 1 0 0 0 0 49 50 2 0 0 0 0 50 51 1 0 0 0 0 50 52 1 0 0 0 0 52 53 2 0 0 0 0 54 53 1 0 0 0 0 54 38 1 0 0 0 0 54 55 1 1 0 0 0 56 54 1 0 0 0 0 56 57 1 1 0 0 0 56 58 1 6 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 59 61 2 0 0 0 0 56 62 1 0 0 0 0 62 52 1 0 0 0 0 62 63 1 1 0 0 0 63 64 1 0 0 0 0 64 65 1 0 0 0 0 65 66 1 0 0 0 0 65 67 2 0 0 0 0 68 53 1 1 0 0 0 68 39 1 0 0 0 0 68 44 1 0 0 0 0 68 48 1 0 0 0 0 69 49 1 0 0 0 0 69 70 1 1 0 0 0 69 71 1 6 0 0 0 71 72 1 0 0 0 0 72 73 1 0 0 0 0 72 74 2 0 0 0 0 69 75 1 0 0 0 0 75 47 1 0 0 0 0 75 76 1 1 0 0 0 76 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 1 0 0 0 0 78 80 2 0 0 0 0 45 81 1 0 0 0 0 81 82 1 0 0 0 0 81 83 1 0 0 0 0 84 81 1 0 0 0 0 84 43 1 0 0 0 0 84 85 1 1 0 0 0 85 86 1 0 0 0 0 86 87 1 0 0 0 0 87 88 1 0 0 0 0 87 89 2 0 0 0 0 17 90 1 0 0 0 0 90 12 1 0 0 0 0 90 91 1 1 0 0 0 M CHG 5 20 -1 39 1 44 1 48 1 53 1 M END > DB02667 > drugbank > COC1=CC=C2N(C=NC2=C1)[C@H]1O[C@H](CO)[C@@H](O[P@]([OH-])(=O)O[C@H](C)CNC(=O)CC[C@]2(C)[C@@H](CC(N)=O)C3=[N+]4C2=C(C)C2=[N+]5C(=CC6=[N+]7C(=C(C)C8=[N+]([C@]3(C)[C@@](C)(CC(N)=O)[C@@H]8CCC(N)=O)[Co@@]457)[C@@](C)(CC(N)=O)[C@@H]6CCC(N)=O)C(C)(C)[C@@H]2CCC(N)=O)[C@H]1O > InChI=1S/C61H86N13O15P.Co/c1-29(88-90(84,85)89-52-40(27-75)87-56(51(52)83)74-28-69-38-21-32(86-10)11-15-39(38)74)26-68-48(82)19-20-58(6)36(22-45(65)79)55-61(9)60(8,25-47(67)81)35(14-18-44(64)78)50(73-61)31(3)54-59(7,24-46(66)80)33(12-16-42(62)76)37(70-54)23-41-57(4,5)34(13-17-43(63)77)49(71-41)30(2)53(58)72-55;/h11,15,21,23,28-29,33-36,40,51-52,56,75,83-84H,12-14,16-20,22,24-27H2,1-10H3,(H2,62,76)(H2,63,77)(H2,64,78)(H2,65,79)(H2,66,80)(H2,67,81)(H,68,82);/q-1;+4/b41-23-,53-30-,54-31-;/t29-,33-,34-,35-,36+,40-,51-,52-,56+,58-,59+,60+,61+;/m1./s1 > CJVUSTVYODMZMZ-VSTXFNHGSA-N > C61H86CoN13O15P > 1331.34 > 1330.541944 > 14 > 177 > 5.629835860764082 > 137.14746679186112 > 0 > 10 > 3 > 0 > (1S,3R,4S,5S,9S,10S,15S,19R,20R)-5,10,15-tris(2-carbamoylethyl)-4,9,20-tris(carbamoylmethyl)-19-(2-{[(2R)-2-{[(2R,3S,4R,5S)-4-hydroxy-2-(hydroxymethyl)-5-(5-methoxy-1H-1,3-benzodiazol-1-yl)oxolan-3-yl hydrogen phosphonato]oxy}propyl]carbamoyl}ethyl)-3,4,7,9,14,14,17,19-octamethyl-2lambda5,22lambda5,23lambda5,24lambda5-tetraaza-1-cobaltaoctacyclo[11.9.1.1^{1,8}.0^{2,6}.0^{3,21}.0^{16,23}.0^{18,22}.0^{11,24}]tetracosa-2(6),7,11(24),12,16(23),17,21-heptaene-2,22,23,24-tetrakis(ylium) > 0.38 > -16.15300255657723 > -5.94 > 1 > 3 > 11 > 3 > 12.70892956135065 > -0.453589611754531 > 5.8193067204049695 > 432.17999999999995 > 336.6806 > 27 > 0 > 1.72e-03 g/l > (1S,3R,4S,5S,9S,10S,15S,19R,20R)-5,10,15-tris(2-carbamoylethyl)-4,9,20-tris(carbamoylmethyl)-19-(2-{[(2R)-2-{[(2R,3S,4R,5S)-4-hydroxy-2-(hydroxymethyl)-5-(5-methoxy-1,3-benzodiazol-1-yl)oxolan-3-yl hydrogen phosphonato]oxy}propyl]carbamoyl}ethyl)-3,4,7,9,14,14,17,19-octamethyl-2lambda5,22lambda5,23lambda5,24lambda5-tetraaza-1-cobaltaoctacyclo[11.9.1.1^{1,8}.0^{2,6}.0^{3,21}.0^{16,23}.0^{18,22}.0^{11,24}]tetracosa-2(6),7,11(24),12,16(23),17,21-heptaene-2,22,23,24-tetrakis(ylium) > 0 > DB02667 > EXPT00608 > experimental > Vitamin B 12 factor IIIm > 5-Methoxybenzimidazole vitamin B12; 5-Methoxybenzimidazolylcobalamin; Cyano-5-methoxybenzimidazolylcobamide; Vitamin B 12 factor IIIm $$$$