CDK 1028232203 67 70 0 0 0 0 0 0 0 0999 V2000 3.5723 -1.6500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.9848 -0.9355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1598 -2.3644 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2869 -2.0625 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 2.1434 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1434 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 2.8579 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4378 -1.2432 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2892 -1.1851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5245 0.2243 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0609 -1.0274 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3120 -2.0098 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2273 0.6564 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0173 0.8464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0658 -2.7972 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0323 0.8368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4229 -3.4619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8018 -3.1697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9869 1.6606 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8524 0.7460 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1524 -4.0533 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1008 -3.9320 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8473 -3.9935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5984 0.3939 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0768 1.5399 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0118 -4.2248 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5834 -4.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1898 -0.1813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 2.1312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8766 1.7424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6187 -3.6660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1922 -5.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6289 -5.1897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2740 -3.9147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8396 0.2869 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5622 -0.9175 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7260 2.9251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4383 -2.8610 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4061 -3.9123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9796 -5.2761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3649 -5.5622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0102 -4.2873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6756 -1.7346 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3496 -0.6712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1049 -3.2588 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5865 -4.7173 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0556 -5.1110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5174 -2.5443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5003 -1.7573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5301 0.1338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7509 -3.7719 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3739 -4.9636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7917 -5.4835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2901 -2.8336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3174 0.3802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9231 0.6926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6296 -4.5879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5183 -3.4690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4979 1.1852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1035 1.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2756 -5.1011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8909 1.7439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 4 6 1 0 0 0 0 7 6 1 0 0 0 0 7 8 1 6 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 13 12 1 6 0 0 0 13 14 1 0 0 0 0 15 13 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 15 19 1 6 0 0 0 20 17 1 0 0 0 0 18 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 1 0 0 0 21 24 2 0 0 0 0 25 21 1 0 0 0 0 22 26 2 0 0 0 0 22 27 1 0 0 0 0 23 28 1 0 0 0 0 25 29 1 1 0 0 0 30 25 1 0 0 0 0 31 27 1 1 0 0 0 28 32 1 0 0 0 0 29 33 1 0 0 0 0 30 34 1 0 0 0 0 30 35 1 1 0 0 0 31 36 1 0 0 0 0 31 37 1 0 0 0 0 32 38 2 0 0 0 0 32 39 1 0 0 0 0 33 40 2 0 0 0 0 41 33 1 0 0 0 0 34 42 1 0 0 0 0 36 43 2 0 0 0 0 36 44 1 0 0 0 0 37 45 1 0 0 0 0 38 46 1 0 0 0 0 39 47 2 0 0 0 0 41 48 1 0 0 0 0 41 49 1 1 0 0 0 50 44 1 1 0 0 0 51 44 1 0 0 0 0 46 52 2 0 0 0 0 48 53 1 0 0 0 0 48 54 1 0 0 0 0 49 55 1 0 0 0 0 56 50 1 0 0 0 0 51 57 1 1 0 0 0 52 58 1 0 0 0 0 53 59 2 0 0 0 0 55 60 2 0 0 0 0 55 61 1 0 0 0 0 56 62 1 0 0 0 0 56 63 1 6 0 0 0 60 64 1 0 0 0 0 61 65 2 0 0 0 0 62 66 1 0 0 0 0 64 67 2 0 0 0 0 45 51 1 0 0 0 0 47 52 1 0 0 0 0 50 53 1 0 0 0 0 65 67 1 0 0 0 0 M END > CHEBI:200575 > Cyanopeptolin 960 > 2 > [(2R)-3-[[(2S,5S,8S,11R,12S,15S,18S,21R)-5-benzyl-2,8-bis[(2S)-butan-2-yl]-21-hydroxy-15-[2-(4-hydroxyphenyl)ethyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-2-methoxy-3-oxopropyl] hydrogen sulate > C45H64N6O15S > 961.090 > 960.41504 > 0 > S(=O)(=O)(OC[C@@H](OC)C(=O)N[C@@H]1C(=O)N[C@H](C(=O)N[C@@H]2C(=O)N([C@@H]([C@H](CC)C)C(N([C@H](C(N[C@H](C(O[C@@H]1C)=O)[C@H](CC)C)=O)CC3=CC=CC=C3)C)=O)[C@H](O)CC2)CCC4=CC=C(O)C=C4)O > InChI=1S/C45H64N6O15S/c1-8-25(3)36-45(60)66-27(5)37(49-41(56)34(64-7)24-65-67(61,62)63)42(57)46-31(20-17-28-15-18-30(52)19-16-28)39(54)47-32-21-22-35(53)51(43(32)58)38(26(4)9-2)44(59)50(6)33(40(55)48-36)23-29-13-11-10-12-14-29/h10-16,18-19,25-27,31-38,52-53H,8-9,17,20-24H2,1-7H3,(H,46,57)(H,47,54)(H,48,55)(H,49,56)(H,61,62,63)/t25-,26-,27+,31-,32-,33-,34+,35+,36-,37-,38-/m0/s1 > UGFHKRCKPZSIIX-LUSPZTBSSA-N $$$$