Mrv1533007131513502D 68 70 0 0 1 0 999 V2000 1.4967 -6.7179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3495 -1.4724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1909 -0.6361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1706 -5.3171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9050 -6.6475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5557 -3.6192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5400 2.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2678 -6.4247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8382 -2.3609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5907 -0.0397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8356 -3.1859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1722 -0.6249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0610 0.7523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7300 1.2351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5744 0.1979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9300 -1.7763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6364 -0.4948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4428 1.0123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0460 -2.0577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9704 -4.0536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5288 -1.3887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3994 -5.6103 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2360 -6.1647 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9349 -0.3233 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1447 -0.0685 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2252 -1.9740 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0502 -3.4384 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7954 -1.3588 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6463 2.0558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2636 -3.2825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7599 -5.0891 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3197 -5.3439 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1638 -0.0301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8873 -1.2214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7123 -4.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9888 -5.3823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8973 -0.4064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0886 -2.1299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0723 -5.0060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8937 2.3938 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7424 -2.6430 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0665 -1.1377 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4757 -0.5513 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8915 -4.2746 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3493 -4.8611 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1560 -4.1852 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5674 -2.7694 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9810 -1.2272 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5166 -6.5026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3153 2.5387 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0780 -3.1509 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0322 0.7843 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3701 -0.5524 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -4.8600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8572 -6.1967 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3843 0.2595 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9039 -2.0034 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7413 -5.4888 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6717 1.3055 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.0389 -6.1315 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9886 -5.8267 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7060 -0.6165 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3921 0.2695 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5631 -2.7266 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6003 -4.0532 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6191 -1.4046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5310 -4.7959 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4329 -5.6818 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8 1 1 0 0 0 0 11 9 1 0 0 0 0 12 10 1 0 0 0 0 14 13 1 0 0 0 0 16 9 1 0 0 0 0 17 10 1 0 0 0 0 18 15 1 0 0 0 0 21 2 1 0 0 0 0 21 3 1 0 0 0 0 21 19 1 0 0 0 0 22 4 1 6 0 0 0 22 8 1 0 0 0 0 23 5 1 0 0 0 0 24 15 1 1 0 0 0 25 13 1 1 0 0 0 26 19 1 1 0 0 0 27 11 1 0 0 0 0 28 12 1 0 0 0 0 29 14 1 0 0 0 0 30 20 1 0 0 0 0 31 22 1 1 0 0 0 32 23 1 1 0 0 0 33 24 1 0 0 0 0 34 26 1 0 0 0 0 35 27 1 0 0 0 0 36 31 1 0 0 0 0 37 25 1 0 0 0 0 38 28 1 0 0 0 0 39 32 1 0 0 0 0 40 29 2 0 0 0 0 41 26 1 0 0 0 0 41 30 2 0 0 0 0 42 24 1 0 0 0 0 42 34 2 0 0 0 0 43 25 1 0 0 0 0 43 33 2 0 0 0 0 44 31 1 0 0 0 0 44 35 2 0 0 0 0 45 32 1 0 0 0 0 45 36 2 0 0 0 0 46 6 1 0 0 0 0 46 20 1 0 0 0 0 46 39 1 0 0 0 0 47 16 1 0 0 0 0 47 27 1 0 0 0 0 47 38 1 0 0 0 0 48 17 1 0 0 0 0 48 28 1 0 0 0 0 48 37 1 0 0 0 0 23 49 1 6 0 0 0 50 29 1 0 0 0 0 30 51 1 4 0 0 0 33 52 1 4 0 0 0 34 53 1 4 0 0 0 35 54 1 4 0 0 0 36 55 1 4 0 0 0 56 37 2 0 0 0 0 57 38 2 0 0 0 0 58 39 2 0 0 0 0 59 7 1 0 0 0 0 59 18 1 0 0 0 0 22 60 1 1 0 0 0 23 61 1 6 0 0 0 24 62 1 6 0 0 0 25 63 1 6 0 0 0 26 64 1 6 0 0 0 27 65 1 6 0 0 0 28 66 1 6 0 0 0 31 67 1 6 0 0 0 32 68 1 6 0 0 0 M END > CHEM028076 > chemdb > [H][C@@](C)(O)[C@]1([H])N=C(O)[C@@]([H])(N=C(O)[C@]2([H])CCCN2C(=O)[C@]2([H])CCCN2C(=O)[C@]([H])(CCC(O)=N)N=C(O)[C@]([H])(CCSC)N=C(O)[C@]([H])(CC(C)C)N=C(O)CN(C)C1=O)[C@]([H])(C)CC > InChI=1S/C39H65N9O10S/c1-8-22(4)31-36(55)45-32(23(5)49)39(58)46(6)20-30(51)41-26(19-21(2)3)34(53)42-24(15-18-59-7)33(52)43-25(13-14-29(40)50)37(56)48-17-10-12-28(48)38(57)47-16-9-11-27(47)35(54)44-31/h21-28,31-32,49H,8-20H2,1-7H3,(H2,40,50)(H,41,51)(H,42,53)(H,43,52)(H,44,54)(H,45,55)/t22-,23+,24+,25+,26+,27+,28+,31+,32+/m1/s1 > KWUHGHLCSWZXRH-XQJMZRAESA-N > C39H65N9O10S > 852.06 > 851.457510503 > 16 > 124 > 89.8138684336292 > 0 > 8 > 0 > 0 > 3-[(3S,9S,12S,15S,21S,24S,27S)-24-[(2R)-butan-2-yl]-11,14,17,23,26-pentahydroxy-21-[(1S)-1-hydroxyethyl]-19-methyl-15-(2-methylpropyl)-12-[2-(methylsulfanyl)ethyl]-2,8,20-trioxo-1,7,10,13,16,19,22,25-octaazatricyclo[25.3.0.0³,⁷]triaconta-10,13,16,22,25-pentaen-9-yl]propanimidic acid > 1.12 > -0.5290553379376384 > -3.71 > 1 > 3 > 0 > 3.242832303614315 > -0.6116884260539113 > 12.60526041565657 > 288.18999999999994 > 230.63930000000013 > 11 > 0 > 1.65e-01 g/l > 3-[(3S,9S,12S,15S,21S,24S,27S)-24-[(2R)-butan-2-yl]-11,14,17,23,26-pentahydroxy-21-[(1S)-1-hydroxyethyl]-19-methyl-15-(2-methylpropyl)-12-[2-(methylsulfanyl)ethyl]-2,8,20-trioxo-1,7,10,13,16,19,22,25-octaazatricyclo[25.3.0.0³,⁷]triaconta-10,13,16,22,25-pentaen-9-yl]propanimidic acid > 0 > Cyclosquamosin B $$$$