Mrv1718001231918312D 86 86 0 0 0 0 999 V2000 0.6943 1.3360 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0196 0.9228 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4084 0.9228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6943 2.1583 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7337 1.3360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0196 0.1004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1224 1.3360 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4084 0.1004 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4084 2.5716 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0196 2.5716 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4477 0.9228 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7337 2.1583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8366 0.9228 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4084 3.3980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1224 2.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1617 1.3360 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5508 1.3360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8366 0.1004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6943 3.8112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8759 0.9228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1617 2.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2649 0.9228 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5508 2.1583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1224 -0.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6943 4.6338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5901 1.3360 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8759 0.1004 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2649 0.1004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9789 1.3360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0196 5.0470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3042 0.9228 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5901 2.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9789 -0.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2846 -1.6971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1307 0.9228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3042 2.5716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2695 -1.5422 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6931 0.1004 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9987 -2.1103 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4942 -1.4764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3042 3.3980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0182 2.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9986 -2.9328 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9857 -1.4956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9987 -2.9328 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7127 -1.6971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2845 -3.3461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7127 -3.3461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2846 -3.3461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7127 -3.3461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4269 -2.1103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5704 -2.9328 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2845 -4.1685 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4267 -2.9328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5704 -2.9328 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2846 -4.1685 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1409 -1.6971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8562 -2.8686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8562 -3.3461 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1409 -3.3461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4267 -2.1103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8563 -3.3461 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5704 -2.1103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1421 -2.9328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8723 -4.4172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1421 -2.9328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4280 -3.3461 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1421 -2.1103 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1100 -5.0470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5984 -4.9828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4282 -3.3461 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1421 -2.1103 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7139 -2.9328 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4280 -4.1685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7141 -2.9328 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4282 -4.1685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.3461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.1685 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4479 0.0978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1623 -0.3144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7334 -0.3144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7139 -2.1077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0004 -1.6952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0004 -0.8701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7148 -2.1077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0188 5.8718 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 1 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 2 0 0 0 0 4 9 1 0 0 0 0 4 10 1 6 0 0 0 5 11 1 0 0 0 0 5 12 2 0 0 0 0 7 13 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 1 0 0 0 11 16 1 0 0 0 0 13 17 1 0 0 0 0 13 18 1 6 0 0 0 14 19 1 0 0 0 0 16 20 1 0 0 0 0 16 21 1 0 0 0 0 17 22 1 0 0 0 0 17 23 2 0 0 0 0 18 24 1 0 0 0 0 19 25 2 0 0 0 0 20 26 1 0 0 0 0 20 27 2 0 0 0 0 22 28 1 0 0 0 0 22 29 1 0 0 0 0 25 30 1 0 0 0 0 26 31 1 0 0 0 0 26 32 1 1 0 0 0 28 33 1 0 0 0 0 31 35 1 0 0 0 0 32 36 1 0 0 0 0 33 38 2 0 0 0 0 34 39 1 0 0 0 0 34 40 2 0 0 0 0 36 41 1 0 0 0 0 36 42 1 0 0 0 0 37 43 1 0 0 0 0 37 44 1 0 0 0 0 39 45 1 0 0 0 0 39 46 1 1 0 0 0 43 47 1 0 0 0 0 43 48 1 1 0 0 0 45 49 1 0 0 0 0 45 50 1 0 0 0 0 46 51 1 0 0 0 0 47 52 1 0 0 0 0 47 53 2 0 0 0 0 48 54 1 0 0 0 0 49 55 1 0 0 0 0 49 56 2 0 0 0 0 51 57 1 0 0 0 0 51 58 1 0 0 0 0 52 59 1 0 0 0 0 54 60 1 0 0 0 0 54 61 1 0 0 0 0 55 62 1 0 0 0 0 55 63 1 1 0 0 0 59 64 1 0 0 0 0 59 65 1 1 0 0 0 62 66 1 0 0 0 0 64 67 1 0 0 0 0 64 68 2 0 0 0 0 65 69 1 0 0 0 0 65 70 1 0 0 0 0 66 71 1 0 0 0 0 66 72 2 0 0 0 0 67 73 1 0 0 0 0 67 74 1 0 0 0 0 71 75 1 0 0 0 0 71 76 1 1 0 0 0 73 77 1 0 0 0 0 77 78 2 0 0 0 0 75 77 1 0 0 0 0 11 79 1 6 0 0 0 79 80 1 0 0 0 0 79 81 1 0 0 0 0 73 82 1 6 0 0 0 82 83 1 0 0 0 0 83 84 1 0 0 0 0 83 85 1 0 0 0 0 34 31 1 0 0 0 0 33 37 1 0 0 0 0 30 86 1 0 0 0 0 M END > DBMET00359 > drugbank > CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\CO)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)C1=O)C(C)C > InChI=1S/C62H111N11O13/c1-24-43-58(82)67(17)33-48(75)68(18)44(29-34(2)3)55(79)66-49(38(10)11)61(85)69(19)45(30-35(4)5)54(78)63-41(15)53(77)64-42(16)57(81)70(20)46(31-36(6)7)59(83)71(21)47(32-37(8)9)60(84)72(22)50(39(12)13)62(86)73(23)51(56(80)65-43)52(76)40(14)27-25-26-28-74/h25-26,34-47,49-52,74,76H,24,27-33H2,1-23H3,(H,63,78)(H,64,77)(H,65,80)(H,66,79)/b26-25+/t40-,41+,42-,43+,44+,45+,46+,47+,49+,50+,51+,52-/m1/s1 > ZPZHKIOMBYYVRD-WRDPQARASA-N > C62H111N11O13 > 1218.634 > 1217.836282678 > 13 > 197 > 133.1244317040008 > 0 > 6 > 0 > 0 > (3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-33-[(1R,2R,4E)-1,6-dihydroxy-2-methylhex-4-en-1-yl]-30-ethyl-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 > 3.62 > 2.357386170666671 > -4.88 > 0 > 1 > 0 > 12.222916206758196 > 11.813445779987006 > -2.32576594553567 > 299.03 > 328.9164 > 16 > 0 > 1.62e-02 g/l > (3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-33-[(1R,2R,4E)-1,6-dihydroxy-2-methylhex-4-en-1-yl]-30-ethyl-3,21-diisopropyl-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(2-methylpropyl)-1,4,7,10,13,16,19,22,25,28,31-undecaazacyclotritriacontan-2,5,8,11,14,17,20,23,26,29,32-undecone > 0 > DBMET00359 > Cyclosporine M-17 (AM-1) $$$$