CDK 1030232203 77 84 0 0 0 0 0 0 0 0999 V2000 1.4114 -12.2529 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.9331 -11.6139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6423 -11.9541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4866 -10.9202 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9459 -11.5557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6889 -11.1305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7484 -11.3647 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0655 -12.3719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0190 -10.4038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4820 -10.9872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8323 -12.6764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6583 -10.9252 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4821 -9.7211 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9452 -11.6698 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1039 -10.4451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9519 -13.4927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7684 -8.9474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5780 -9.7700 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7170 -10.9971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9483 -7.9490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5644 -9.1646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8767 -9.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5455 -11.8041 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5016 -10.7421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6456 -7.5081 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.3135 -7.4221 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1503 -8.5839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7742 -9.9624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6691 -9.2308 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0728 -8.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4418 -6.7088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6184 -6.6556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4465 -7.4686 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7771 -7.5760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0176 -5.8654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7637 -6.7070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5861 -6.7734 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.5771 -5.2936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6395 -5.3233 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1405 -5.9066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3730 -4.9457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5274 -5.3546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9251 -5.6517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3425 -4.6469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0616 -4.1818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6989 -4.5476 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6663 -4.8184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0966 -4.8447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6962 -3.9015 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.9420 -5.2135 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1737 -3.3646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2442 -4.0697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8255 -3.8704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4836 -4.2927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5143 -4.0076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2616 -4.7213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0672 -3.3057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6551 -3.4857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4087 -3.1501 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.1031 -2.8726 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3225 -2.3297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5156 -2.1582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1800 -1.4045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5925 -0.6900 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.3730 -1.2330 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0405 -0.0770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -0.4125 0.0000 N 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 1.4290 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4290 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 0.0000 0.0000 O 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 0.0000 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 5 7 1 0 0 0 0 5 8 2 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 10 14 2 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 13 17 1 0 0 0 0 15 18 1 0 0 0 0 15 19 1 0 0 0 0 17 20 1 0 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 19 23 1 0 0 0 0 19 24 1 0 0 0 0 20 25 1 0 0 0 0 20 26 2 0 0 0 0 21 27 1 0 0 0 0 21 28 1 0 0 0 0 22 29 2 0 0 0 0 22 30 1 0 0 0 0 25 31 1 0 0 0 0 26 32 1 0 0 0 0 30 33 1 0 0 0 0 30 34 2 0 0 0 0 32 35 1 0 0 0 0 33 36 2 0 0 0 0 34 37 1 0 0 0 0 35 38 2 0 0 0 0 35 39 1 0 0 0 0 36 40 1 0 0 0 0 39 41 1 0 0 0 0 40 42 2 0 0 0 0 40 43 1 0 0 0 0 41 44 1 0 0 0 0 41 45 1 0 0 0 0 42 46 1 0 0 0 0 42 47 1 0 0 0 0 43 48 2 0 0 0 0 44 49 1 0 0 0 0 44 50 2 0 0 0 0 45 51 1 0 0 0 0 45 52 1 0 0 0 0 45 53 1 0 0 0 0 46 54 2 0 0 0 0 47 55 2 0 0 0 0 52 56 1 0 0 0 0 52 57 1 0 0 0 0 54 58 1 0 0 0 0 58 59 1 0 0 0 0 58 60 2 0 0 0 0 59 61 1 0 0 0 0 60 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 1 0 0 0 0 63 65 2 0 0 0 0 64 66 1 0 0 0 0 65 67 1 0 0 0 0 67 68 1 0 0 0 0 68 69 2 0 0 0 0 68 70 1 0 0 0 0 70 71 1 0 0 0 0 71 72 1 0 0 0 0 71 73 2 0 0 0 0 72 74 2 0 0 0 0 72 75 1 0 0 0 0 73 76 1 0 0 0 0 75 77 1 0 0 0 0 4 6 1 0 0 0 0 31 32 2 0 0 0 0 36 37 1 0 0 0 0 47 50 1 0 0 0 0 48 54 1 0 0 0 0 49 55 1 0 0 0 0 61 62 2 0 0 0 0 66 67 2 0 0 0 0 M END > CHEBI:223420 > Nocardithiocin > 2 > methyl (E)-2-[[2-[2-[(26Z)-12-(2,3-dihydroxybutan-2-yl)-29-(1-hydroxyethyl)-26-(methoxymethylidene)-14,21,28,31-tetraoxo-19-propan-2-yl-10,17,24,34-tetrathia-6,13,20,27,30,35,36,37,38-nonazahexacyclo[30.2.1.18,11.115,18.122,25.02,7]octatriaconta-1(35),2(7),3,5,8,11(38),15,18(37),22,25(36),32-undecaen-5-yl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carbonyl]amino]but-2-enoate > C48H48N12O11S6 > 1161.350 > 1160.18898 > 0 > S1C/2=NC(=C1)C(=O)NC(C=3SC=C(N3)C(=O)NC(C=4SC=C(C5=C(C6=NC(C(NC(C(N\C2=C/OC)=O)C(O)C)=O)=CS6)C=CC(=N5)C=7SC=C(N7)C=8SC=C(N8)C(=O)N/C(/C(=O)OC)=C/C)N4)C(O)(C(O)C)C)C(C)C > InChI=1S/C48H48N12O11S6/c1-9-23(47(68)71-8)50-36(63)27-15-74-44(55-27)31-18-75-42(57-31)24-11-10-22-34(49-24)26-13-77-46(52-26)35(48(6,69)21(5)62)60-39(66)30-17-76-45(56-30)32(19(2)3)58-37(64)29-16-73-43(54-29)25(12-70-7)51-40(67)33(20(4)61)59-38(65)28-14-72-41(22)53-28/h9-21,32-33,35,61-62,69H,1-8H3,(H,50,63)(H,51,67)(H,58,64)(H,59,65)(H,60,66)/b23-9+,25-12- > DLESJQYHVXNXOP-QRKLOASZSA-N $$$$