Mrv1718001231918322D 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 0.9229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4085 0.9229 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 -0.7336 1.3360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0196 0.1005 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 1.4085 0.1005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4085 2.5717 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0196 2.5717 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4477 0.9229 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7336 2.1583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8366 0.9229 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4085 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 -2.1616 1.3360 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5507 1.3360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8366 0.1005 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 -2.8758 0.9229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1616 2.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2649 0.9229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5507 2.1583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1224 -0.3126 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 -3.5899 1.3360 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8758 0.1005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2649 0.1005 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 5.0469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3041 0.9229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5899 2.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9789 -0.3126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2845 -1.6971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1305 0.9229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3041 2.5717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2694 -1.5422 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6931 0.1005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9985 -2.1102 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4940 -1.4764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3041 3.3980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0180 2.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9985 -2.9327 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 -4.9985 -2.9327 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7126 -1.6971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2845 -3.3460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7127 -3.3460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2845 -3.3460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7126 -3.3460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4267 -2.1102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5703 -2.9327 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2845 -4.1684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4266 -2.9327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5702 -2.9327 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2845 -4.1684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1408 -1.6971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8560 -2.8685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8562 -3.3460 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1409 -3.3460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4266 -2.1102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8562 -3.3460 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5702 -2.1102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1421 -2.9327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8723 -4.4171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1420 -2.9327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4281 -3.3460 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1421 -2.1102 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1100 -5.0468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5983 -4.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4282 -3.3460 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1420 -2.1102 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7139 -2.9327 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4281 -4.1684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7140 -2.9327 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4282 -4.1684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.3460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.1684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4479 0.0979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1622 -0.3145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7333 -0.3145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7139 -2.1076 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 -0.7147 -2.1076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2226 -2.3275 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 51 86 1 0 0 0 0 M END > DBMET02217 > 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)O)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/c1-25-27-28-39(13)51(75)50-55(79)65-42(26-2)57(81)67(18)33-47(74)68(19)43(29-34(3)4)54(78)66-48(37(9)10)60(84)69(20)44(30-35(5)6)53(77)63-40(14)52(76)64-41(15)56(80)71(22)46(32-62(16,17)86)59(83)70(21)45(31-36(7)8)58(82)72(23)49(38(11)12)61(85)73(50)24/h25,27,34-46,48-51,75,86H,26,28-33H2,1-24H3,(H,63,77)(H,64,76)(H,65,79)(H,66,78)/b27-25+/t39-,40+,41-,42+,43+,44+,45+,46+,48+,49+,50+,51-/m1/s1 > ODPRYBDBGFBROY-ANCDGSCPSA-N > C62H111N11O13 > 1218.634 > 1217.836282678 > 13 > 197 > 133.70815388659724 > 0 > 6 > 0 > 0 > (3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-ethyl-33-[(1R,2R,4E)-1-hydroxy-2-methylhex-4-en-1-yl]-9-(2-hydroxy-2-methylpropyl)-1,4,7,10,12,15,19,25,28-nonamethyl-6,18,24-tris(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 > 3.74 > 2.0942486363333397 > -4.93 > 0 > 1 > 0 > 12.20505262073204 > 11.792895591716919 > -2.614229839807711 > 299.03 > 328.9342 > 15 > 0 > 1.42e-02 g/l > (3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-ethyl-33-[(1R,2R,4E)-1-hydroxy-2-methylhex-4-en-1-yl]-9-(2-hydroxy-2-methylpropyl)-3,21-diisopropyl-1,4,7,10,12,15,19,25,28-nonamethyl-6,18,24-tris(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 > DBMET02217 > Cyclosporine M-1 (AM-9) $$$$