CDK 1030232203 72 76 0 0 0 0 0 0 0 0999 V2000 2.9270 2.7467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6177 3.1980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1765 2.5909 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2863 3.9534 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9020 2.1983 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2182 4.7756 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4866 3.7510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 2.0625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6528 1.4511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4207 5.5754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9113 4.3423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2621 2.9571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5296 2.1983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6748 5.9036 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8719 6.2661 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0014 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7975 1.4180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2551 2.5909 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5230 6.7728 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2650 6.8249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2775 1.2326 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0014 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.8139 3.1980 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3033 7.0407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1303 7.4984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4776 6.5786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2869 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1453 3.9534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5046 2.7467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1801 7.8302 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1283 7.0407 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8155 7.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2140 5.7968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4303 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9451 3.7510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2134 4.7756 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4591 1.9229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0437 6.7623 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2497 7.8567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1428 6.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7384 7.8922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3891 5.8059 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1448 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0116 5.7110 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.7230 1.5504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1498 1.4717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2242 5.9572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6507 7.3210 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6037 8.3699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3929 6.9372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9884 8.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1435 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8593 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1448 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6185 6.2697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6171 5.3984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4703 8.1261 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4381 7.0748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7251 9.1859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8363 8.0669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3156 7.7585 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 5.0790 9.6990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1903 8.5801 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 4.3117 9.3961 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 2 0 0 0 0 2 3 1 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 6 0 0 0 8 5 1 0 0 0 0 5 9 1 1 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 1 0 0 0 8 14 1 0 0 0 0 10 15 2 0 0 0 0 16 10 1 0 0 0 0 13 17 1 0 0 0 0 14 18 2 0 0 0 0 14 19 1 0 0 0 0 16 20 1 0 0 0 0 16 21 1 6 0 0 0 17 22 2 0 0 0 0 23 17 1 0 0 0 0 24 19 1 0 0 0 0 20 25 1 0 0 0 0 20 26 1 0 0 0 0 21 27 1 0 0 0 0 23 28 1 6 0 0 0 23 29 1 0 0 0 0 24 30 1 0 0 0 0 24 31 1 6 0 0 0 25 32 2 0 0 0 0 33 25 1 0 0 0 0 27 34 1 0 0 0 0 27 35 2 0 0 0 0 28 36 1 0 0 0 0 29 37 1 0 0 0 0 30 38 2 0 0 0 0 30 39 1 0 0 0 0 31 40 1 0 0 0 0 33 41 1 0 0 0 0 33 42 1 6 0 0 0 34 43 2 0 0 0 0 34 44 1 0 0 0 0 35 45 1 0 0 0 0 36 46 2 0 0 0 0 36 47 1 0 0 0 0 37 48 1 0 0 0 0 49 39 1 6 0 0 0 40 50 1 0 0 0 0 40 51 1 0 0 0 0 41 52 1 0 0 0 0 53 41 1 0 0 0 0 42 54 1 0 0 0 0 43 55 1 0 0 0 0 44 56 2 0 0 0 0 47 57 1 0 0 0 0 48 58 2 0 0 0 0 48 59 1 0 0 0 0 49 60 1 0 0 0 0 52 61 2 0 0 0 0 53 62 1 6 0 0 0 53 63 1 0 0 0 0 54 64 2 0 0 0 0 54 65 1 0 0 0 0 55 66 2 0 0 0 0 57 67 1 0 0 0 0 64 68 1 0 0 0 0 65 69 2 0 0 0 0 67 70 1 0 0 0 0 68 71 2 0 0 0 0 70 72 1 0 0 0 0 43 45 1 0 0 0 0 49 52 1 0 0 0 0 56 66 1 0 0 0 0 60 63 1 0 0 0 0 69 71 1 0 0 0 0 M END > CHEBI:226721 > Kyanamide > 2 > (2S)-N-[(2S,5S,8S,11R,12S,15S,18S,21R)-2-benzyl-21-hydroxy-5-(1H-indol-3-ylmethyl)-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2-(hexanoylamino)pentanediamide > C52H73N9O11 > 1000.208 > 999.54295 > 0 > O=C1O[C@@H]([C@H](NC(=O)[C@@H](NC(=O)CCCCC)CCC(=O)N)C(=O)N[C@H](C(=O)N[C@H]2CC[C@H](N([C@H](C(N([C@H](C(N[C@H]1C(C)C)=O)CC=3C4=C(C=CC=C4)NC3)C)=O)CC5=CC=CC=C5)C2=O)O)CC(C)C)C > InChI=1S/C52H73N9O11/c1-8-9-11-20-42(63)55-36(21-23-41(53)62)46(65)59-45-31(6)72-52(71)44(30(4)5)58-48(67)39(27-33-28-54-35-19-15-14-18-34(33)35)60(7)51(70)40(26-32-16-12-10-13-17-32)61-43(64)24-22-37(50(61)69)56-47(66)38(25-29(2)3)57-49(45)68/h10,12-19,28-31,36-40,43-45,54,64H,8-9,11,20-27H2,1-7H3,(H2,53,62)(H,55,63)(H,56,66)(H,57,68)(H,58,67)(H,59,65)/t31-,36+,37+,38+,39+,40+,43-,44+,45+/m1/s1 > JVVDUOFFWLHVFE-NUOSYCILSA-N $$$$