Mrv1909 01252123422D 87 87 0 0 0 0 999 V2000 3.6565 -2.5408 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9879 -2.9288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3145 -2.5463 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6520 -2.9290 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9759 -2.5612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3040 -2.9562 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3767 -2.5628 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0439 -2.9576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7177 -2.5729 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3843 -2.9753 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0588 -2.6018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7197 -3.0024 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4057 -2.6360 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3797 -2.9395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6619 -3.7539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9496 -4.1720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3842 -4.1577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3848 -1.7378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3631 -3.8001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1150 -3.0669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3749 -3.7663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6522 -4.1746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0868 -4.1800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9885 -3.7537 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0367 -3.7825 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0788 -1.7771 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3053 -3.7812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9613 -1.7363 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1078 -1.3358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1130 -0.5108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8253 -1.7470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4022 -1.4780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9935 1.6934 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3088 1.3057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6315 1.6912 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3535 -1.0049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6694 -1.3900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9561 1.3026 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2779 1.6827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3958 1.2920 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0756 1.6688 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7644 0.0813 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0938 0.4795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1098 1.2550 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4394 1.6505 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7502 1.2793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7361 -1.0812 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6578 1.3057 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3574 0.1540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9083 0.6994 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4186 1.5099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6607 0.4779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6292 2.5162 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4539 2.4753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1812 2.8752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2015 3.7001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8941 2.4532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3896 0.4670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1039 0.0551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2729 2.5076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9628 0.4777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3086 0.4779 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7363 2.2736 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0672 -1.4176 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3651 0.0850 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7554 0.4546 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1315 -1.0830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3511 2.9278 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9107 2.9266 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0697 2.5232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3373 3.7544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0573 4.1596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7773 3.7573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7362 0.6994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9513 -0.9762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9126 -1.0786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0818 2.4937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3335 0.0628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8372 1.6517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9419 0.0650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4939 0.4775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3175 0.4779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7354 1.1896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7362 -0.2362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6289 0.8685 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4856 4.1800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2057 3.7807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38 61 1 0 0 0 0 34 62 2 0 0 0 0 9 10 1 0 0 0 0 51 63 2 0 0 0 0 10 11 1 0 0 0 0 36 64 2 0 0 0 0 43 65 2 0 0 0 0 46 66 2 0 0 0 0 32 67 2 0 0 0 0 11 12 1 0 0 0 0 53 68 1 0 0 0 0 12 13 1 0 0 0 0 53 69 1 6 0 0 0 68 70 1 1 0 0 0 1 14 1 1 0 0 0 68 71 1 0 0 0 0 71 72 1 0 0 0 0 4 15 1 1 0 0 0 72 73 2 0 0 0 0 15 16 1 0 0 0 0 50 74 1 0 0 0 0 37 75 1 0 0 0 0 15 17 1 0 0 0 0 47 76 1 0 0 0 0 41 77 1 0 0 0 0 7 18 1 6 0 0 0 58 78 1 0 0 0 0 1 37 1 0 0 0 0 36 49 1 0 0 0 0 44 79 1 0 0 0 0 10 19 1 1 0 0 0 52 80 1 0 0 0 0 42 81 1 1 0 0 0 13 20 1 6 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 14 21 1 0 0 0 0 82 84 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 2 24 2 0 0 0 0 8 25 2 0 0 0 0 11 26 2 0 0 0 0 6 27 1 0 0 0 0 5 28 2 0 0 0 0 18 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 32 13 1 0 0 0 0 48 33 1 0 0 0 0 34 33 1 0 0 0 0 34 35 1 0 0 0 0 38 35 1 0 0 0 0 36 37 1 0 0 0 0 38 39 1 0 0 0 0 40 39 1 0 0 0 0 40 41 1 0 0 0 0 46 41 1 0 0 0 0 47 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 1 2 1 0 0 0 0 47 32 1 0 0 0 0 2 3 1 0 0 0 0 49 50 1 0 0 0 0 3 4 1 0 0 0 0 48 51 1 0 0 0 0 50 51 1 0 0 0 0 4 5 1 0 0 0 0 35 85 1 6 0 0 0 48 52 1 6 0 0 0 35 53 1 0 0 0 0 45 54 1 1 0 0 0 5 6 1 0 0 0 0 54 55 1 0 0 0 0 6 7 1 0 0 0 0 55 56 1 0 0 0 0 55 57 1 0 0 0 0 40 58 1 6 0 0 0 7 8 1 0 0 0 0 58 59 1 0 0 0 0 8 9 1 0 0 0 0 73 86 1 0 0 0 0 39 60 2 0 0 0 0 86 87 2 0 0 0 0 M END > DB11693 > drugbank > [H][C@@]1([C@H](O)[C@H](C)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](CC(C)C)N(C)C(=O)CN(C)C(=O)[C@H](CC)NC1=O)C(C)C > InChI=1S/C63H111N11O12/c1-25-27-28-29-41(15)53(76)52-57(80)66-44(26-2)59(82)68(18)34-49(75)69(19)45(30-35(3)4)56(79)67-50(39(11)12)62(85)70(20)46(31-36(5)6)55(78)64-42(16)54(77)65-43(17)58(81)71(21)47(32-37(7)8)60(83)72(22)48(33-38(9)10)61(84)73(23)51(40(13)14)63(86)74(52)24/h25,27-28,35-48,50-53,76H,1,26,29-34H2,2-24H3,(H,64,78)(H,65,77)(H,66,80)(H,67,79)/b28-27+/t41-,42+,43-,44+,45+,46+,47+,48+,50+,51+,52+,53-/m1/s1 > BICRTLVBTLFLRD-PTWUADNWSA-N > C63H111N11O12 > 1214.646 > 1213.841368058 > 12 > 197 > -3.112548392589401e-05 > 133.9439907597276 > 0 > 5 > 0 > 0 > (3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-ethyl-33-[(1R,2R,4E)-1-hydroxy-2-methylhepta-4,6-dien-1-yl]-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(2-methylpropyl)-3,21-bis(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 > 3.778738006000005 > 0 > 0 > 1 > 0 > 12.236057045434157 > 11.827766850442355 > -2.3937129676327564 > 278.8 > 331.78680000000014 > 16 > 0 > disodium dexamethasone phosphate(2-) > 0 > DB11693 > DB04906 > approved; investigational > Voclosporin > Voclosporin > Lupkynis > Lupkynis $$$$