CDK 1030232202 73 81 0 0 0 0 0 0 0 0999 V2000 4.0465 2.3114 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.2465 2.5126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6722 1.9204 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0207 3.3061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8721 2.1216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3634 3.3503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2207 3.5073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6463 2.9151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8692 0.7781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9096 2.9553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3899 2.3146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6795 2.6591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4290 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6802 -0.6265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8386 1.6224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3718 3.1079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6357 1.8352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1630 -1.2693 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4070 -1.0168 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4874 1.0402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3293 3.9318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9307 1.0648 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4504 1.7055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2257 -1.1182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1458 0.5432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0216 4.3805 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5945 4.3069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8597 1.1627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0258 -0.9170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3308 -0.2608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9791 5.2044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5520 5.1308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2559 0.6005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4290 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3135 -1.6902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1547 -0.2183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2442 5.5796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6713 5.6532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1033 5.8230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7281 5.0883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4290 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1269 -1.8277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2018 6.4035 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4290 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4146 -2.6009 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6528 -1.1920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4290 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2281 -2.7384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4663 -1.3295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7538 -2.1027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5158 -3.5116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9920 -0.6937 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5723 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5674 -2.2402 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5723 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2869 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8550 -3.0134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0932 -1.6045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 2 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 12 16 2 0 0 0 0 13 17 1 0 0 0 0 13 18 1 0 0 0 0 14 19 1 0 0 0 0 15 20 2 0 0 0 0 15 21 1 0 0 0 0 16 22 1 0 0 0 0 17 23 1 0 0 0 0 18 24 1 0 0 0 0 18 25 1 0 0 0 0 19 26 2 0 0 0 0 19 27 1 0 0 0 0 21 28 1 0 0 0 0 22 29 3 0 0 0 0 23 30 1 0 0 0 0 23 31 1 0 0 0 0 25 32 1 0 0 0 0 27 33 1 0 0 0 0 27 34 2 0 0 0 0 28 35 1 0 0 0 0 29 36 1 0 0 0 0 30 37 1 0 0 0 0 31 38 1 0 0 0 0 32 39 3 0 0 0 0 33 40 1 0 0 0 0 33 41 2 0 0 0 0 34 42 1 0 0 0 0 35 43 1 0 0 0 0 36 44 2 0 0 0 0 37 45 1 0 0 0 0 37 46 1 0 0 0 0 38 47 1 0 0 0 0 38 48 1 0 0 0 0 41 49 1 0 0 0 0 42 50 2 0 0 0 0 43 51 1 0 0 0 0 45 52 1 0 0 0 0 49 53 2 0 0 0 0 50 54 1 0 0 0 0 50 55 1 0 0 0 0 51 56 1 0 0 0 0 51 57 1 0 0 0 0 53 58 1 0 0 0 0 54 59 1 0 0 0 0 55 60 1 0 0 0 0 56 61 1 0 0 0 0 57 62 1 0 0 0 0 58 63 1 0 0 0 0 60 64 1 0 0 0 0 61 65 1 0 0 0 0 61 66 1 0 0 0 0 62 67 1 0 0 0 0 63 68 1 0 0 0 0 65 69 1 0 0 0 0 68 70 1 0 0 0 0 68 71 1 0 0 0 0 69 72 1 0 0 0 0 69 73 1 0 0 0 0 7 8 1 0 0 0 0 16 18 1 0 0 0 0 24 25 1 0 0 0 0 35 36 1 0 0 0 0 38 45 1 0 0 0 0 39 44 1 0 0 0 0 42 49 1 0 0 0 0 55 58 2 0 0 0 0 62 65 1 0 0 0 0 M END > CHEBI:219727 > Kedarcidin > 2 > N-[(15E)-6-chloro-24-(4,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy-14-[5-(dimethylamino)-4-hydroxy-6-methyloxan-2-yl]oxy-11-oxo-4,12,20-trioxa-7-azapentacyclo[13.6.2.25,8.13,21.019,21]hexacosa-1,5,7,15,25-pentaen-17,22-diyn-10-yl]-3-hydroxy-7,8-dimethoxy-6-propan-2-yloxynaphthalene-2-carboxamide > C53H60ClN3O16 > 1030.520 > 1029.36621 > 0 > ClC1=NC2=CC=C1OC3C=C4C#CC(=CC#CC5C4(C3OC6OC(C(O)C(C6)(O)C)C)O5)C(COC(C(C2)NC(=O)C=7C(O)=CC8=CC(OC(C)C)=C(C(=C8C7)OC)OC)=O)OC9OC(C(N(C)C)C(C9)O)C > InChI=1S/C53H60ClN3O16/c1-25(2)67-38-18-29-17-35(58)33(21-32(29)45(64-8)46(38)65-9)50(61)56-34-20-31-15-16-37(49(54)55-31)70-39-19-30-14-13-28(40(24-66-51(34)62)71-42-22-36(59)44(57(6)7)26(3)68-42)11-10-12-41-53(30,73-41)48(39)72-43-23-52(5,63)47(60)27(4)69-43/h11,15-19,21,25-27,34,36,39-44,47-48,58-60,63H,20,22-24H2,1-9H3,(H,56,61)/b28-11+ > GFTRTMUGNRZABD-IPBVOBEMSA-N $$$$