Mrv1652307042107253D 114116 0 0 0 0 999 V2000 -5.3976 3.4505 0.5499 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0292 2.1078 1.1240 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6163 1.0918 0.1003 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.8395 0.9258 -0.8262 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4783 1.4909 -0.7976 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2193 0.4234 -1.7533 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0913 -0.9183 -1.6450 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9070 -1.6041 -2.4666 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2796 -1.8614 -0.8555 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1192 -3.0839 -0.4694 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3386 -2.6873 0.3552 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0845 -3.9841 0.6649 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.4861 -4.6418 -0.6459 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2298 -4.9774 1.3958 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2038 -2.3913 -1.6696 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1469 -2.5957 -1.3220 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0307 -2.0252 -2.0644 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5846 -3.4057 -0.1985 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1004 -4.7903 -0.7013 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2527 -4.6902 -1.6232 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0133 -5.5784 -1.3117 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5111 -2.8563 0.7438 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8218 -1.6322 1.2334 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6465 -1.4506 2.5332 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3401 -0.3797 0.6464 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6600 -0.6766 0.0279 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6859 -1.3021 0.8895 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1149 -2.6482 0.7511 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0773 -2.9123 1.6386 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3316 -1.8156 2.3778 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1786 -1.5254 3.3877 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2251 -0.3021 3.9910 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3555 0.6962 3.5331 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4016 2.2728 4.3397 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.5099 0.4107 2.5134 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4628 -0.8248 1.9075 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2121 0.8147 1.4293 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4477 2.1320 1.0918 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6991 2.8443 2.2046 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5219 3.0082 -0.0390 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8788 3.7262 -0.2514 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4925 4.7397 -1.2094 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3361 4.5013 0.9050 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1706 5.8605 1.0754 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9310 3.8295 1.8126 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1159 2.6084 -1.3333 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0715 1.9094 -1.9264 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3638 0.9387 -2.6804 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4034 2.1502 -1.8034 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8504 3.4222 -2.4105 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3111 4.7095 -1.9313 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6816 5.0080 -0.4876 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1069 6.2752 -0.0604 N 0 0 1 0 0 0 0 0 0 0 0 0 -0.9485 1.8623 -0.5176 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2907 2.0162 -0.1251 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4761 2.6964 0.9438 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9141 4.2415 1.1947 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0867 3.6313 -0.4790 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5047 3.6602 0.6848 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3380 2.2251 1.9641 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0001 1.7194 1.5903 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3952 0.1302 0.6327 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7375 1.7012 -1.6052 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7458 -0.0643 -1.2995 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7748 1.0258 -0.2353 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9079 2.3748 -1.3831 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1210 0.8172 -2.7692 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9390 -1.3529 0.0527 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5743 -3.7946 0.1740 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3601 -3.5895 -1.4073 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9550 -2.2676 1.2954 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0151 -2.0337 -0.1815 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0089 -3.7948 1.2321 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5980 -5.1365 -1.0307 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8126 -3.9116 -1.4100 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3267 -5.3271 -0.4406 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3764 -4.5331 1.9435 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8771 -5.4912 2.1569 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8930 -5.8006 0.7269 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4982 -2.6344 -2.6798 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3185 -3.7295 0.4138 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4366 -5.3304 0.2241 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2409 -4.8670 -1.1373 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2825 -3.8198 -2.2974 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1622 -5.5684 -2.3395 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0327 -5.5211 -2.4208 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0331 -6.6208 -0.9840 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9944 -5.1793 -0.9546 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1129 -3.6786 1.1873 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6518 -0.2563 -0.2880 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5417 -1.3537 -0.8753 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1631 0.2194 -0.4112 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7243 -3.3502 0.0348 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6054 -3.8085 1.7948 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8818 -2.3263 3.7451 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8792 -0.0735 4.8002 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8543 1.1803 2.1695 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8481 0.5765 2.4262 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8807 3.9473 0.1819 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5951 3.1030 -0.7573 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8790 5.3648 -0.7576 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3638 6.6117 0.3470 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8202 6.2153 2.0122 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8247 2.9504 -2.0985 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8932 1.3456 -2.4748 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9762 3.4826 -2.2052 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8252 3.4035 -3.5449 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8289 5.5223 -2.5272 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7701 4.8644 -2.1326 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7871 5.1915 -0.5193 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4021 4.2611 0.2342 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3519 6.9972 -0.7911 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4233 6.5987 0.8508 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2345 1.4913 0.1924 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 9 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 18 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 35 36 2 0 0 0 0 25 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 38 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 41 43 1 0 0 0 0 43 44 1 0 0 0 0 43 45 2 0 0 0 0 40 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 47 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 49 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 2 0 0 0 0 55 5 1 0 0 0 0 36 27 1 0 0 0 0 36 30 1 0 0 0 0 1 57 1 0 0 0 0 1 58 1 0 0 0 0 1 59 1 0 0 0 0 2 60 1 0 0 0 0 2 61 1 0 0 0 0 3 62 1 1 0 0 0 4 63 1 0 0 0 0 4 64 1 0 0 0 0 4 65 1 0 0 0 0 5 66 1 6 0 0 0 6 67 1 0 0 0 0 9 68 1 1 0 0 0 10 69 1 0 0 0 0 10 70 1 0 0 0 0 11 71 1 0 0 0 0 11 72 1 0 0 0 0 12 73 1 1 0 0 0 13 74 1 0 0 0 0 13 75 1 0 0 0 0 13 76 1 0 0 0 0 14 77 1 0 0 0 0 14 78 1 0 0 0 0 14 79 1 0 0 0 0 15 80 1 0 0 0 0 18 81 1 1 0 0 0 19 82 1 1 0 0 0 20 83 1 0 0 0 0 20 84 1 0 0 0 0 20 85 1 0 0 0 0 21 86 1 0 0 0 0 21 87 1 0 0 0 0 21 88 1 0 0 0 0 22 89 1 0 0 0 0 25 90 1 6 0 0 0 26 91 1 0 0 0 0 26 92 1 0 0 0 0 28 93 1 0 0 0 0 29 94 1 0 0 0 0 31 95 1 0 0 0 0 32 96 1 0 0 0 0 35 97 1 0 0 0 0 37 98 1 0 0 0 0 40 99 1 1 0 0 0 41100 1 6 0 0 0 42101 1 0 0 0 0 44102 1 0 0 0 0 44103 1 0 0 0 0 46104 1 0 0 0 0 49105 1 6 0 0 0 50106 1 0 0 0 0 50107 1 0 0 0 0 51108 1 0 0 0 0 51109 1 0 0 0 0 52110 1 0 0 0 0 52111 1 0 0 0 0 53112 1 0 0 0 0 53113 1 0 0 0 0 54114 1 0 0 0 0 M END > NP0017164 > NP-MRD > [H]O[C@@]([H])(C(=O)N([H])[H])[C@@]1([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C1=O)C([H])([H])C1=C([H])N([H])C2=C([H])C([H])=C(Cl)C([H])=C12)C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])N([H])[H] > InChI=1S/C38H58ClN9O8/c1-7-20(6)29-37(55)43-25(9-8-14-40)33(51)48-30(31(49)32(41)50)38(56)45-27(15-21-17-42-24-13-11-22(39)16-23(21)24)35(53)46-28(19(4)5)36(54)44-26(34(52)47-29)12-10-18(2)3/h11,13,16-20,25-31,42,49H,7-10,12,14-15,40H2,1-6H3,(H2,41,50)(H,43,55)(H,44,54)(H,45,56)(H,46,53)(H,47,52)(H,48,51)/t20-,25+,26-,27+,28-,29+,30-,31-/m1/s1 > BEHXRGQIVXRKLZ-HKNNKDHJSA-N > C38H58ClN9O8 > 804.39 > 803.4096876 > 9 > 114 > 84.45962123040022 > 0 > 10 > 0 > 0 > (2R)-2-[(2R,5S,8R,11R,14S,17S)-17-(3-aminopropyl)-14-[(2R)-butan-2-yl]-5-[(5-chloro-1H-indol-3-yl)methyl]-11-(3-methylbutyl)-3,6,9,12,15,18-hexaoxo-8-(propan-2-yl)-1,4,7,10,13,16-hexaazacyclooctadecan-2-yl]-2-hydroxyacetamide > 1.67 > -0.032168030080195066 > -4.58 > 1 > 3 > 1 > 10.70868228982203 > 10.295348314445048 > 9.494233507646017 > 279.72999999999996 > 207.0685000000001 > 13 > 0 > 2.10e-02 g/l > (2R)-2-[(2R,5S,8R,11R,14S,17S)-17-(3-aminopropyl)-14-[(2R)-butan-2-yl]-5-[(5-chloro-1H-indol-3-yl)methyl]-8-isopropyl-11-(3-methylbutyl)-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexaazacyclooctadecan-2-yl]-2-hydroxyacetamide > 0 > NP0017164 > Ulleungmycin A $$$$