Mrv2104 06072104342D 64 69 0 0 0 0 999 V2000 -1.6612 0.7078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7221 1.6678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0125 2.0852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7179 1.6678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6570 0.7078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0745 -0.0016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6570 -0.7112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7179 -1.6713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7221 -1.6713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6612 -0.7112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0786 -0.0016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8430 0.8540 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8430 -0.8574 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8474 -0.8574 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0369 1.4592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8338 1.6727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4483 2.0435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0536 -1.4626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8504 -1.6761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4525 2.0435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6660 2.8404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4629 3.0539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0536 1.4592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8474 0.8540 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8504 1.6727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4338 1.0892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6619 2.8404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0125 -2.0887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4483 -2.0469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2348 -2.8856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6474 -3.6001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2009 -2.8856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0365 -3.6001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2115 -3.6001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2009 -4.3145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0259 -4.3145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4525 -2.0469 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4525 -2.8719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1670 -3.2845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1670 -4.1095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4525 -4.5219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8815 -4.5219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5959 -4.1095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3104 -4.5218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0249 -4.1094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7394 -4.5218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0248 -3.2844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4539 -4.1093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1681 -4.5217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8826 -4.1092 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.5971 -4.5216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8826 -3.2841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3114 -4.1092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0260 -4.5215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7403 -4.1091 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -11.4549 -4.5214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7403 -3.2840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1692 -4.1090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8839 -4.5214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.5981 -4.1089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.5980 -3.2839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.3127 -4.5213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0369 -1.4626 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8338 -1.6761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 15 1 2 0 0 0 0 1 11 1 0 0 0 0 2 3 1 0 0 0 0 24 2 1 0 0 0 0 20 2 2 0 0 0 0 3 4 2 0 0 0 0 4 12 1 0 0 0 0 17 4 1 0 0 0 0 5 6 1 0 0 0 0 12 5 2 0 0 0 0 23 5 1 0 0 0 0 6 7 2 0 0 0 0 7 13 1 0 0 0 0 7 18 1 0 0 0 0 8 28 2 0 0 0 0 29 8 1 0 0 0 0 13 8 1 0 0 0 0 9 28 1 0 0 0 0 14 9 2 0 0 0 0 37 9 1 0 0 0 0 10 11 2 0 0 0 0 14 10 1 0 0 0 0 63 10 1 0 0 0 0 20 15 1 0 0 0 0 15 16 1 0 0 0 0 17 23 2 0 0 0 0 17 27 1 0 0 0 0 18 29 2 0 0 0 0 18 19 1 0 0 0 0 63 37 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 28 32 1 0 0 0 0 29 30 1 0 0 0 0 32 30 1 0 0 0 0 30 31 2 0 0 0 0 32 34 1 0 0 0 0 34 33 2 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 39 38 1 0 0 0 0 37 38 1 1 0 0 0 39 40 1 0 0 0 0 40 42 1 0 0 0 0 40 41 2 0 0 0 0 43 42 1 0 0 0 0 44 43 1 0 0 0 0 45 44 2 0 0 0 0 46 45 1 0 0 0 0 47 45 1 0 0 0 0 48 46 1 0 0 0 0 49 48 1 0 0 0 0 50 49 1 0 0 0 0 51 50 1 0 0 0 0 50 52 1 1 0 0 0 53 51 1 0 0 0 0 54 53 1 0 0 0 0 55 54 1 0 0 0 0 56 55 1 0 0 0 0 55 57 1 1 0 0 0 58 56 1 0 0 0 0 59 58 1 0 0 0 0 60 59 1 0 0 0 0 61 60 1 0 0 0 0 62 60 1 0 0 0 0 63 64 1 6 0 0 0 M END > PHUB001912 > phytohub > CCC1=C(C)\C2=C\C3=C(C=C)C(C)=C(N3)\C=C3/N=C([C@@H](CCC(=O)OC\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]3C)C3=C4N\C(=C/C1=N2)C(C)=C4C(=O)C3C(=O)OC > InChI=1/C55H74N4O5/c1-13-39-35(8)42-28-44-37(10)41(24-25-48(60)64-27-26-34(7)23-17-22-33(6)21-16-20-32(5)19-15-18-31(3)4)52(58-44)50-51(55(62)63-12)54(61)49-38(11)45(59-53(49)50)30-47-40(14-2)36(9)43(57-47)29-46(39)56-42/h13,26,28-33,37,41,51,56,59H,1,14-25,27H2,2-12H3/b34-26+,42-28-,43-29-,44-28-,45-30-,46-29-,47-30-,52-50-/t32-,33-,37+,41+,51?/s2 > CQIKWXUXPNUNDV-WIZMHYFWNA-N > C55H74N4O5 > 871.22 > 870.565921499 > 5 > 138 > 0.008442564351576927 > 107.19519421352655 > 0 > 2 > 0 > 0 > methyl (21S,22S)-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-22-(3-oxo-3-{[(2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-yl]oxy}propyl)-7,23,24,25-tetraazahexacyclo[18.2.1.1^{5,8}.1^{10,13}.1^{15,18}.0^{2,6}]hexacosa-1(23),2(6),5(26),8,10(25),11,13,15,17,19-decaene-3-carboxylate > 8.56 > 14.731759500999999 > -6.66 > 1 > 0 > 6 > 0 > 16.093937393905684 > 11.775447866729511 > 4.9482287372694405 > 127.03000000000002 > 260.21010000000007 > 22 > 0 > 1.91e-04 g/l > methyl (21S,22S)-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-22-(3-oxo-3-{[(2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-yl]oxy}propyl)-7,23,24,25-tetraazahexacyclo[18.2.1.1^{5,8}.1^{10,13}.1^{15,18}.0^{2,6}]hexacosa-1(23),2(6),5(26),8,10(25),11,13,15,17,19-decaene-3-carboxylate > 0 $$$$