Mrv1652310211600262D 92 92 0 0 1 0 999 V2000 -0.1843 -1.1834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0084 -1.1442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3864 -0.4109 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9404 0.2832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1163 0.2439 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3184 1.0164 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6039 1.4289 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6039 2.2539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1105 2.6664 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3184 2.6664 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9404 3.3997 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3864 4.0938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0084 4.8271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2105 4.0545 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2889 4.8758 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0393 5.2185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1178 6.0398 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7114 4.7399 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2213 5.3884 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.0379 5.2710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5479 5.9195 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3446 4.5051 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1242 4.7750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.7477 4.2347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5273 4.5045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5916 3.4246 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.3933 3.2301 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.6257 2.4385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4275 2.2440 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0564 1.8414 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.6257 1.2444 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.3933 0.4528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9626 -0.1443 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5916 0.2583 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.7477 -0.5518 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.1242 -1.0921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2803 -1.9022 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3446 -0.8222 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0379 -1.5881 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2213 -1.7056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9147 -2.4715 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7114 -1.0571 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0393 -1.5356 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2889 -1.1929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6169 -1.6714 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2105 -0.3716 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1178 -2.3569 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4457 -2.8354 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5242 -3.6567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6953 -2.4927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0233 -2.9712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1017 -3.7925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4297 -4.2711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7256 -2.9147 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8288 -0.2405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5479 -2.2366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2413 -3.0025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3608 -2.3773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0019 -0.0718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5273 -0.8216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6834 -1.6317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0600 -2.1720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4631 -1.9016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8975 0.7043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4275 1.4389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9968 0.8418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7644 0.0502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7985 1.0363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2314 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9626 3.8272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2803 5.5850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9147 6.1543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4247 6.8028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2413 6.6854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1181 7.5687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8288 3.9233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6169 5.3543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6953 6.1756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7972 5.2603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1163 3.4390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2617 4.1723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9950 3.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4716 4.5503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6398 4.9056 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1100 2.4340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1105 1.0164 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5395 1.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2539 1.4289 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2539 2.2539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9684 1.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1100 1.2489 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 81 82 1 0 0 0 0 81 83 1 0 0 0 0 81 84 1 0 0 0 0 10 85 1 0 0 0 0 7 86 1 1 0 0 0 86 87 1 0 0 0 0 87 88 1 0 0 0 0 88 89 1 0 0 0 0 89 90 1 0 0 0 0 89 91 1 0 0 0 0 6 92 1 0 0 0 0 M END > DB12451 > 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](CC(C)(C)O)N(C)C(=O)[C@@H](SCCN(C)C)N(C)C1=O)C(C)C > InChI=1S/C66H120N12O13S/c1-27-29-30-42(13)53(79)52-57(83)69-45(28-2)59(85)78(26)65(92-32-31-71(18)19)64(90)75(23)49(36-66(16,17)91)56(82)70-50(40(9)10)62(88)72(20)46(33-37(3)4)55(81)67-43(14)54(80)68-44(15)58(84)73(21)47(34-38(5)6)60(86)74(22)48(35-39(7)8)61(87)76(24)51(41(11)12)63(89)77(52)25/h27,29,37-53,65,79,91H,28,30-36H2,1-26H3,(H,67,81)(H,68,80)(H,69,83)(H,70,82)/b29-27+/t42-,43+,44-,45+,46+,47+,48+,49+,50+,51+,52+,53-,65-/m1/s1 > AQHMBDAHQGYLIU-XNFHFXFQSA-N > C66H120N12O13S > 1321.82 > 1320.881853146 > 14 > 212 > 145.36890534877057 > 0 > 6 > 0 > 0 > (3S,6S,9S,12R,15S,18S,21S,24S,27R,30S,33S)-27-{[2-(dimethylamino)ethyl]sulfanyl}-30-ethyl-33-[(1R,2R,4E)-1-hydroxy-2-methylhex-4-en-1-yl]-24-(2-hydroxy-2-methylpropyl)-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18-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 > 3.93 > 2.9952907246666642 > -5.35 > 0 > 1 > 1 > 12.203446769560003 > 11.796920819986772 > 8.315856584702972 > 302.27000000000004 > 359.1329000000001 > 19 > 0 > 5.97e-03 g/l > (3S,6S,9S,12R,15S,18S,21S,24S,27R,30S,33S)-27-{[2-(dimethylamino)ethyl]sulfanyl}-30-ethyl-33-[(1R,2R,4E)-1-hydroxy-2-methylhex-4-en-1-yl]-24-(2-hydroxy-2-methylpropyl)-3,21-diisopropyl-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18-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 > DB12451 > investigational > SCY-635 $$$$