Mrv1718006181812592D 103108 0 0 0 0 999 V2000 6.8081 7.3156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2075 6.9146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7747 0.2394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5920 -0.0692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5148 -4.0429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2127 -1.6110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0593 -0.9023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3155 -1.9806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1608 -2.4386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0282 -4.4004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9523 -3.8601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0520 -1.2102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9814 -1.5423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0545 -5.1885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7931 -1.5727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3679 -2.2712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6165 -5.8876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0161 -0.8731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8007 -0.9888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1554 5.9295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5548 5.5285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6774 -3.1595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1421 -0.4243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4801 -3.3078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8215 -5.1683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4492 0.7732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2550 3.4068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8373 3.8045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5816 6.5223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7813 6.3218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2661 0.8890 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2002 -0.6266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0358 -3.3712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3675 -1.6707 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4194 -0.8431 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6681 -4.4596 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2511 -2.5667 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.5926 -1.3877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9289 5.1362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1286 4.9357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0781 3.3502 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4430 0.0136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4776 -1.1122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1923 -2.3009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0030 -6.6165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1228 -2.9590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2550 -3.5909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0926 -5.5547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3242 -0.1078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1112 -0.0779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0306 -3.7185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3163 2.8516 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5160 2.6511 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8377 -1.3676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5444 -2.7217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0680 -2.6825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3729 3.6746 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2425 -0.7866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1088 -1.7541 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.3378 -2.4952 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8512 -4.3438 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7089 -3.5312 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.4210 -0.2891 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6303 -1.6018 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5650 -7.3156 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3493 -2.1657 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.3973 -4.4035 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3935 -5.1167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1411 0.0079 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3669 4.4371 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0839 -2.0372 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7439 0.4516 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4305 -1.9414 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4378 -3.1447 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0720 4.1126 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.8925 4.1479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.2187 -1.4747 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -4.5788 -3.0298 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -4.8275 -6.6462 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.6966 -3.5518 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8876 -3.0613 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0628 -6.3792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1844 0.5416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9489 2.3220 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2753 2.5868 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5068 0.9532 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6076 3.9828 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5742 1.6542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2079 1.8858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3911 1.7700 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 9.9597 -0.6630 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 9.1347 -0.6630 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.9597 -1.8372 0.0000 Co 0 1 0 0 0 0 0 0 0 0 0 0 1.9579 0.1237 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2679 -0.8518 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5976 -0.7703 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4930 -4.4461 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5188 -3.3471 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6540 2.6425 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1317 2.0475 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8242 3.4163 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8892 -2.6035 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0806 3.2506 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15 12 1 0 0 0 0 16 13 1 0 0 0 0 17 14 1 0 0 0 0 19 18 1 0 0 0 0 29 1 1 0 0 0 0 29 20 2 0 0 0 0 30 2 1 0 0 0 0 30 21 2 0 0 0 0 30 29 1 0 0 0 0 31 3 1 0 0 0 0 31 26 1 0 0 0 0 32 4 1 4 0 0 0 33 5 1 4 0 0 0 34 12 1 1 0 0 0 35 13 1 1 0 0 0 36 14 1 6 0 0 0 37 22 1 1 0 0 0 38 23 2 0 0 0 0 34 38 1 0 0 0 0 39 20 1 0 0 0 0 40 21 1 0 0 0 0 40 39 2 0 0 0 0 41 27 1 1 0 0 0 23 42 1 4 0 0 0 43 15 1 0 0 0 0 44 16 1 0 0 0 0 45 17 1 0 0 0 0 46 22 1 0 0 0 0 47 24 1 0 0 0 0 48 25 1 0 0 0 0 49 18 1 0 0 0 0 50 32 2 0 0 0 0 35 50 1 0 0 0 0 51 33 2 0 0 0 0 36 51 1 0 0 0 0 53 41 1 6 0 0 0 52 53 1 0 0 0 0 54 32 1 0 0 0 0 55 33 1 0 0 0 0 37 56 1 0 0 0 0 52 57 1 0 0 0 0 58 6 1 0 0 0 0 58 7 1 0 0 0 0 35 58 1 0 0 0 0 58 42 1 0 0 0 0 59 8 1 1 0 0 0 59 19 1 6 0 0 0 37 59 1 0 0 0 0 59 54 1 0 0 0 0 60 9 1 6 0 0 0 60 24 1 1 0 0 0 34 60 1 0 0 0 0 60 55 1 0 0 0 0 61 10 1 6 0 0 0 61 25 1 1 0 0 0 61 36 1 0 0 0 0 62 11 1 6 0 0 0 62 56 1 0 0 0 0 61 62 1 0 0 0 0 63 43 2 0 0 0 0 64 44 2 0 0 0 0 65 45 2 0 0 0 0 66 46 2 0 0 0 0 67 47 2 0 0 0 0 68 48 2 0 0 0 0 69 26 1 4 0 0 0 69 49 2 0 0 0 0 70 28 1 0 0 0 0 70 39 1 0 0 0 0 71 38 1 0 0 0 0 71 55 2 0 0 0 0 72 42 2 0 0 0 0 72 50 1 0 0 0 0 73 54 2 0 0 0 0 73 56 1 0 0 0 0 74 51 1 0 0 0 0 62 74 1 0 0 0 0 75 28 2 0 0 0 0 75 40 1 0 0 0 0 57 75 1 6 0 0 0 76 27 1 0 0 0 0 77 43 1 0 0 0 0 78 44 1 0 0 0 0 79 45 1 0 0 0 0 80 46 1 0 0 0 0 81 47 1 0 0 0 0 82 48 1 0 0 0 0 83 49 1 0 0 0 0 52 84 1 6 0 0 0 41 87 1 0 0 0 0 57 87 1 0 0 0 0 31 88 1 0 0 0 0 53 89 1 0 0 0 0 90 85 1 0 0 0 0 90 86 2 0 0 0 0 90 88 1 0 0 0 0 90 89 1 0 0 0 0 92 91 3 0 0 0 0 31 94 1 1 0 0 0 34 95 1 6 0 0 0 35 96 1 6 0 0 0 36 97 1 1 0 0 0 37 98 1 6 0 0 0 41 99 1 6 0 0 0 52100 1 1 0 0 0 53101 1 1 0 0 0 102 56 1 0 0 0 0 57103 1 1 0 0 0 M CHG 6 75 1 77 -1 78 -1 79 -1 91 -1 93 3 M END > DB14092 > drugbank > [Co+3].[C-]#N.[H][C@@](C)(CN=C(O)CC[C@@]1(C)C2=NC([H])([C@]1([H])CC(O)=N)[C@]1(C)NC(=C(C)C3=NC(=CC4=NC(=C2C)[C@@]([H])(CCC([O-])=N)C4(C)C)[C@]([H])(CCC([O-])=N)[C@]3(C)CC(O)=N)[C@@]([H])(CCC([O-])=N)[C@]1(C)CC(O)=N)OP(O)(=O)O[C@]1([H])[C@@]([H])(CO)O[C@]([H])([N+]2=CNC3=C2C=C(C)C(C)=C3)[C@]1([H])O > InChI=1S/C62H90N13O14P.CN.Co/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56;1-2;/h20-21,23,28,31,34-37,41,52-53,56-57,76,84H,12-19,22,24-27H2,1-11H3,(H15,63,64,65,66,67,68,69,71,72,73,74,77,78,79,80,81,82,83,85,86);;/q;-1;+3/p-2/t31-,34+,35-,36-,37+,41-,52-,53-,56?,57+,59-,60+,61+,62+;;/m1../s1 > FDJOLVPMNUYSCM-KYGGNWNPSA-L > C63H88CoN14O14P > 1355.388 > 1354.5674 > 23 > 181 > 8.602570349100972 > 0 > 15 > 0 > 0 > cobalt(3+) 1-[(2S,3R,4S,5R)-3-hydroxy-4-{[hydroxy({[(2R)-1-({1-hydroxy-3-[(1R,3R,4R,8S,13R,14S,18S,19S)-8,13,18-tris[2-(C-hydroxycarbonimidoyl)ethyl]-3,14,19-tris[(C-hydroxycarbonimidoyl)methyl]-1,4,6,9,9,14,16,19-octamethyl-20,21,22,23-tetraazapentacyclo[15.2.1.1^{2,5}.1^{7,10}.1^{12,15}]tricosa-5(23),6,10(22),11,15(21),16-hexaen-4-yl]propylidene}amino)propan-2-yl]oxy})phosphoryl]oxy}-5-(hydroxymethyl)oxolan-2-yl]-5,6-dimethyl-3H-1lambda5,3-benzodiazol-1-ylium iminomethanide > 2.61 > 1.1086597925282549 > -4.08 > 1 > 8 > 2 > 4.944610527293002 > 1.8091777127095998 > 479.79000000000013 > 430.83759999999967 > 26 > 0 > 1.17e-01 g/l > cobalt(3+) 1-[(2S,3R,4S,5R)-3-hydroxy-4-{[hydroxy([(2R)-1-({1-hydroxy-3-[(1R,3R,4R,8S,13R,14S,18S,19S)-8,13,18-tris[2-(C-hydroxycarbonimidoyl)ethyl]-3,14,19-tris(C-hydroxycarbonimidoylmethyl)-1,4,6,9,9,14,16,19-octamethyl-20,21,22,23-tetraazapentacyclo[15.2.1.1^{2,5}.1^{7,10}.1^{12,15}]tricosa-5(23),6,10(22),11,15(21),16-hexaen-4-yl]propylidene}amino)propan-2-yl]oxy)phosphoryl]oxy}-5-(hydroxymethyl)oxolan-2-yl]-5,6-dimethyl-3H-1lambda5,3-benzodiazol-1-ylium cyanide > 0 > DB14092 > experimental > 8-epi-Cyanocobalamin > 8-Epicobalamine; Cyano-8-epicobalamin > Cyanocobalamin $$$$