Mrv1652310211600462D 68 73 0 0 1 0 999 V2000 2.5208 6.7144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6850 5.8743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8480 5.6995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4437 5.4106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9429 4.6553 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7468 4.8455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7795 5.6969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5567 4.7168 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1905 4.1892 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3354 3.3656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2020 3.3497 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9527 2.6131 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2187 2.1718 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5633 1.5523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7706 1.1576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9860 0.4214 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8437 1.3507 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5766 2.1620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3754 2.4813 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0850 3.3040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2276 3.4052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3046 4.1179 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2193 1.9591 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9527 1.2254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9369 1.6081 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7763 0.3932 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0407 0.2314 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3184 0.7406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3604 0.6932 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4997 1.7056 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0030 2.5305 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7787 2.8939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6911 3.7251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2042 1.2934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3987 0.5949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9138 -0.0726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3987 -0.7400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1833 -0.4851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1833 0.3399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8978 0.7524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6122 0.3399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6122 -0.4851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8978 -0.8976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4982 -0.1277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2011 -0.9711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7321 -1.6025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4508 -2.3781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6385 -2.5222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1075 -1.8908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3888 -1.1153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8979 4.7335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2902 5.5190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9734 6.3167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1474 5.6041 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3257 6.4113 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.1124 6.6599 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.2904 7.4654 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.6817 8.0224 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.8951 7.7738 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.7171 6.9682 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2865 8.3307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4645 9.1363 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8598 8.8280 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0770 7.7141 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7210 6.1029 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.5430 5.2974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7563 5.0487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1516 4.7404 0.0000 C 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 2 4 1 0 0 0 0 5 4 1 1 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 13 12 1 1 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 5 22 1 0 0 0 0 19 23 1 1 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 13 32 1 0 0 0 0 32 33 2 0 0 0 0 30 34 1 6 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 35 39 1 0 0 0 0 39 40 2 0 0 0 0 40 41 1 0 0 0 0 41 42 2 0 0 0 0 42 43 1 0 0 0 0 38 43 2 0 0 0 0 26 44 1 6 0 0 0 44 45 1 0 0 0 0 45 46 2 0 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 48 49 1 0 0 0 0 49 50 2 0 0 0 0 45 50 1 0 0 0 0 9 51 1 1 0 0 0 51 52 1 0 0 0 0 52 53 2 0 0 0 0 52 54 1 0 0 0 0 55 54 1 6 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 55 60 1 0 0 0 0 59 61 1 6 0 0 0 61 62 1 0 0 0 0 58 63 1 1 0 0 0 57 64 1 6 0 0 0 56 65 1 1 0 0 0 65 66 1 0 0 0 0 66 67 2 0 0 0 0 66 68 1 0 0 0 0 M END > DB12538 > drugbank > CC(C)C[C@@H]1NC(=O)[C@@H]2CNC(=O)C[C@H](NC(=O)[C@H](CC(=O)N[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)NC1=O)C(=O)N[C@@H](CC1=CNC3=CC=CC=C13)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N2 > InChI=1S/C45H58N10O13/c1-21(2)13-27-39(62)53-31(17-35(59)55-45-36(48-22(3)57)38(61)37(60)33(20-56)68-45)43(66)52-30-16-34(58)47-19-32(44(67)49-27)54-40(63)28(14-23-9-5-4-6-10-23)50-41(64)29(51-42(30)65)15-24-18-46-26-12-8-7-11-25(24)26/h4-12,18,21,27-33,36-38,45-46,56,60-61H,13-17,19-20H2,1-3H3,(H,47,58)(H,48,57)(H,49,67)(H,50,64)(H,51,65)(H,52,66)(H,53,62)(H,54,63)(H,55,59)/t27-,28-,29-,30-,31-,32-,33+,36+,37+,38+,45+/m0/s1 > NGCNKEZHGRXHNL-WVWQGFTISA-N > C45H58N10O13 > 947.016 > 946.418481968 > 13 > 126 > 94.29791161147574 > 0 > 13 > 0 > 0 > 2-[(1S,4S,7S,10S,13S,16S)-4-benzyl-7-[(1H-indol-3-yl)methyl]-16-(2-methylpropyl)-3,6,9,12,15,18,21-heptaoxo-2,5,8,11,14,17,20-heptaazabicyclo[8.8.4]docosan-13-yl]-N-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]acetamide > -0.52 > -4.234076256333334 > -3.34 > 1 > 6 > 0 > 10.539580935339677 > 10.131199805415084 > 347.61 > 235.33689999999996 > 11 > 0 > 4.32e-01 g/l > 2-[(1S,4S,7S,10S,13S,16S)-4-benzyl-7-(1H-indol-3-ylmethyl)-16-(2-methylpropyl)-3,6,9,12,15,18,21-heptaoxo-2,5,8,11,14,17,20-heptaazabicyclo[8.8.4]docosan-13-yl]-N-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]acetamide > 0 > DB12538 > investigational > Nepadutant > Nepadutant $$$$