Mrv1652310201623262D 86 86 0 0 1 0 999 V2000 3.5846 0.5306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4665 -0.3345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6648 -0.7825 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9708 -0.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2549 0.4661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 -0.7145 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4507 0.8277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 -0.7145 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1458 -0.3364 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8398 -0.7825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6858 -0.5866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8006 -1.6065 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6218 -1.6849 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9646 -2.4354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7825 -2.6337 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4860 -3.1074 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1345 -3.6174 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0171 -4.4340 0.0000 C 0 0 0 0 0 0 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0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3110 -3.1074 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7896 -2.4354 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4468 -1.6849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8547 -0.9517 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6256 -1.6065 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6161 -2.1629 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3772 -1.7929 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0606 -2.2551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4358 -0.9700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1778 -0.6093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8611 -1.0715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6031 -0.7108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2569 -2.7447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4511 -3.1239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6077 -5.0019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4712 -4.8124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6745 -5.9826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3122 -4.3598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0648 -7.0437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8815 -7.3779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5339 -6.8728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9928 -8.1953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5079 -5.2885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7687 -7.9227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3889 -8.5544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1877 -8.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1681 -9.3493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2798 -5.5959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3972 -7.5702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2944 -5.9530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0087 -3.3212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7278 -3.8387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6453 -4.6596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4799 -3.4998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6187 -3.1974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2986 -1.0450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1822 -1.1347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2533 -0.0856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1318 0.7276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8400 1.3306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4558 1.4743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6625 0.1244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5736 0.1974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1834 0.8189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8501 -1.4982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 6 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 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 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 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 32 33 2 0 0 0 0 32 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 36 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 40 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 2 0 0 0 0 44 46 1 0 0 0 0 3 46 1 0 0 0 0 43 47 1 6 0 0 0 47 48 1 0 0 0 0 48 49 1 1 0 0 0 48 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 2 0 0 0 0 52 53 1 0 0 0 0 47 54 1 1 0 0 0 42 55 1 0 0 0 0 39 56 1 6 0 0 0 56 57 1 0 0 0 0 56 58 1 0 0 0 0 38 59 1 0 0 0 0 35 60 1 6 0 0 0 60 61 1 0 0 0 0 61 62 1 0 0 0 0 61 63 1 0 0 0 0 34 64 1 0 0 0 0 31 65 1 6 0 0 0 65 66 1 0 0 0 0 66 67 1 0 0 0 0 66 68 1 0 0 0 0 30 69 1 0 0 0 0 27 70 1 1 0 0 0 23 71 1 6 0 0 0 19 72 1 6 0 0 0 72 73 1 0 0 0 0 73 74 1 0 0 0 0 73 75 1 0 0 0 0 18 76 1 0 0 0 0 15 77 1 6 0 0 0 77 78 1 0 0 0 0 77 79 1 0 0 0 0 11 80 1 6 0 0 0 80 81 1 0 0 0 0 80 82 1 0 0 0 0 10 83 1 0 0 0 0 83 84 1 0 0 0 0 7 85 1 1 0 0 0 6 86 1 0 0 0 0 M END > DB12139 > drugbank > CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(CC)C(=O)[C@@H](C)N(C)C1=O)C(C)C > InChI=1S/C63H113N11O12/c1-26-29-30-40(16)52(75)51-56(79)66-44(27-2)59(82)68(20)43(19)58(81)74(28-3)49(38(12)13)55(78)67-48(37(10)11)62(85)69(21)45(31-34(4)5)54(77)64-41(17)53(76)65-42(18)57(80)70(22)46(32-35(6)7)60(83)71(23)47(33-36(8)9)61(84)72(24)50(39(14)15)63(86)73(51)25/h26,29,34-52,75H,27-28,30-33H2,1-25H3,(H,64,77)(H,65,76)(H,66,79)(H,67,78)/b29-26+/t40-,41+,42-,43-,44+,45+,46+,47+,48+,49+,50+,51+,52-/m1/s1 > OLROWHGDTNFZBH-XEMWPYQTSA-N > C63H113N11O12 > 1216.662 > 1215.857018123 > 12 > 199 > 134.77179172694338 > 0 > 5 > 0 > 0 > (3S,6S,9S,12R,15S,18S,21S,24S,27R,30S,33S)-25,30-diethyl-33-[(1R,2R,4E)-1-hydroxy-2-methylhex-4-en-1-yl]-1,4,7,10,12,15,19,27,28-nonamethyl-6,9,18-tris(2-methylpropyl)-3,21,24-tris(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecaazacyclotritriacontan-2,5,8,11,14,17,20,23,26,29,32-undecone > 4.28 > 4.197114589333333 > -5.12 > 0 > 1 > 0 > 12.26518934781658 > 11.850926876303925 > -2.433446771205249 > 278.8 > 331.70619999999997 > 15 > 0 > 9.17e-03 g/l > alisporivir > 0 > DB12139 > investigational > Alisporivir > Alisporivir $$$$