Ketcher 09101814162D 1 1.00000 0.00000 0 69 76 0 0 0 999 V2000 -0.8298 1.9566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8541 1.9566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9521 0.8341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4403 0.0043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9521 -0.8253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8541 -1.9479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8298 -1.9479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9761 1.0049 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0005 1.0049 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0005 -0.9962 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9761 -0.9962 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7083 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7083 -3.3534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5452 -3.8366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5452 -4.8029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3820 -5.2861 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4159 1.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7083 3.3622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5452 3.8453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5452 4.8117 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7083 2.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.4446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4159 -1.7038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6833 -3.3534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5200 -3.8369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5196 -4.8032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6825 -5.2861 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3670 -1.7038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3334 1.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8165 2.5494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7829 2.5494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6842 3.3622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8476 3.8457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8479 4.8120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0114 5.2956 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6838 2.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3670 1.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9278 0.8341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7829 -0.8669 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8165 -0.8669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3334 -1.7038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5207 -2.8702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6838 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8941 0.8341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.4109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.4023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8990 -2.5407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3822 -1.7038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5452 2.8790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8502 2.5494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9278 -0.8253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8941 -0.8253 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3822 1.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3149 1.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8654 0.8756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8317 0.8756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Co 0 0 0 0 0 0 0 0 0 0 0 0 -3.3334 3.3863 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6851 5.2948 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3821 3.3622 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3149 0.0387 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7083 -5.2861 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3334 -0.0300 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3563 -5.2868 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3563 -6.2531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1931 -7.7026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1931 -6.7363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0300 -6.2531 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6 23 1 0 0 0 7 23 2 0 0 0 12 6 1 0 0 0 10 6 2 0 0 0 11 7 1 0 0 0 44 7 1 0 0 0 5 10 1 0 0 0 24 12 1 0 0 0 5 24 1 0 0 0 4 5 2 0 0 0 3 4 1 0 0 0 9 3 2 0 0 0 17 3 1 0 0 0 2 9 1 0 0 0 21 17 1 0 0 0 21 2 1 0 0 0 22 2 2 0 0 0 1 22 1 0 0 0 8 1 2 0 0 0 37 1 1 0 0 0 39 8 1 0 0 0 38 39 1 0 0 0 37 38 1 0 0 0 11 52 1 0 0 0 29 52 1 0 0 0 29 44 1 0 0 0 52 39 1 0 0 0 12 13 1 6 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 63 1 0 0 0 17 54 1 6 0 0 21 18 1 1 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 61 1 0 0 0 44 25 1 6 0 0 25 26 1 0 0 0 26 27 1 0 0 0 27 65 1 0 0 0 27 28 2 0 0 0 29 42 1 1 0 0 38 30 1 1 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 59 1 0 0 0 37 33 1 6 0 0 33 34 1 0 0 0 34 35 1 0 0 0 35 36 2 0 0 0 35 60 1 0 0 0 41 42 1 0 0 0 64 41 1 0 0 0 41 40 2 0 0 0 52 53 1 1 0 0 54 56 1 0 0 0 57 55 2 0 0 0 56 57 1 0 0 0 57 62 1 0 0 0 11 58 1 0 0 0 65 66 1 0 0 0 66 68 1 0 0 0 68 67 1 0 0 0 68 69 1 1 0 0 44 43 1 1 0 0 39 45 1 6 0 0 22 46 1 0 0 0 23 47 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 21 50 1 6 0 0 38 51 1 6 0 0 8 58 1 0 0 0 9 58 1 0 0 0 10 58 1 0 0 0 M CHG 4 8 1 9 1 10 1 58 -3 M END > CHEBI:28956 > cobinamide > 3 > CHEBI:48529; CHEBI:3798; CHEBI:23342 > cobinamide; Cobinamide; Cobinamid; Cob(I)inamide; cob(I)inamide; Cbi > C48H72CoN11O8 > 990.089 > 989.48973 > 0 > C=12C(=C3[N+]4=C(C=C5[N+]6=C(C(=C7N8[C@]([C@@H]([C@]7(CCC(NC[C@@H](C)O)=O)C)CC(N)=O)([C@]([N+]1[Co-3]846)([C@]([C@@H]2CCC(=O)N)(CC(=O)N)C)C)[H])C)[C@H](C5(C)C)CCC(=O)N)[C@H]([C@@]3(CC(=O)N)C)CCC(=O)N)C > InChI=1S/C48H73N11O8.Co/c1-23(60)22-55-38(67)16-17-45(6)29(18-35(52)64)43-48(9)47(8,21-37(54)66)28(12-15-34(51)63)40(59-48)25(3)42-46(7,20-36(53)65)26(10-13-32(49)61)30(56-42)19-31-44(4,5)27(11-14-33(50)62)39(57-31)24(2)41(45)58-43;/h19,23,26-29,43,60H,10-18,20-22H2,1-9H3,(H14,49,50,51,52,53,54,55,56,57,58,59,61,62,63,64,65,66,67);/q;+1/p-1/t23-,26-,27-,28-,29+,43-,45-,46+,47+,48+;/m1./s1 > XQRJFEVDQXEIAX-JFYQDRLCSA-M > 4122727 > 13497-85-3 > 472633 > 13497-85-3 > C05774 > COBINAMIDE > CBY $$$$