Mrv2304 09152314132D 93 93 0 0 1 0 999 V2000 -2.1226 0.1719 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3208 0.9728 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5281 0.7440 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3300 -0.0569 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9337 1.3160 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1318 2.1169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1410 1.0872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0571 0.2863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8498 0.0575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4442 0.6296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2369 0.4008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8314 0.9728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6240 0.7440 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2185 1.3160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0111 1.0872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0203 2.1169 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5189 1.7736 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2353 2.1829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7284 2.0097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0043 2.4049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5376 2.8123 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7471 3.0483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5562 3.8510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1474 2.4818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1372 3.3789 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9611 3.3359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5998 4.0048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7816 4.1104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8732 4.7832 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3358 5.4092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5250 5.2567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0124 5.8827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2516 4.4784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6840 4.9357 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3539 4.4540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5703 5.7528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8058 6.0629 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2212 6.2598 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1075 7.0769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3430 7.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2293 8.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6922 6.8800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9857 5.9497 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2888 5.1824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3318 6.6986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8563 7.3728 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1534 6.7732 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.4995 7.5221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6289 6.0990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.3249 6.5419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2894 7.3661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0565 6.1605 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.7526 6.6034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0920 5.3363 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.9170 5.3325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3327 6.0451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3262 4.6162 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.1512 4.6124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5670 5.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3920 5.3212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1577 6.0413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9105 3.9036 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.1078 3.7127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6025 3.4544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3375 3.8291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5594 2.6305 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.8244 2.2558 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.1637 1.5038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9846 1.4217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6821 0.8340 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.0214 0.0820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8423 -0.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1816 -0.7522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3239 0.6697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8612 0.9162 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.3542 1.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7401 0.1001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3862 -0.4128 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9728 -0.2030 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.8516 -1.0191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3266 0.3099 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2519 1.1315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7835 -0.3111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0498 -1.0920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9742 -0.1513 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4310 -0.7723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6973 -1.5532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7079 0.6296 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9152 0.4008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7171 -0.4001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.2514 2.1813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4651 1.3845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9864 2.5560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 3 2 1 0 0 0 0 3 4 1 1 0 0 0 3 5 1 0 0 0 0 5 6 1 6 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 2 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 2 0 0 0 0 21 19 1 0 0 0 0 21 22 1 1 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 21 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 27 28 2 0 0 0 0 29 27 1 0 0 0 0 29 30 1 1 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 29 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 36 37 2 0 0 0 0 38 36 1 0 0 0 0 38 39 1 1 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 40 42 1 0 0 0 0 38 43 1 0 0 0 0 43 44 1 0 0 0 0 43 45 1 0 0 0 0 45 46 2 0 0 0 0 47 45 1 0 0 0 0 47 48 1 6 0 0 0 47 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 2 0 0 0 0 52 50 1 0 0 0 0 52 53 1 1 0 0 0 52 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 2 0 0 0 0 57 55 1 0 0 0 0 57 58 1 1 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 59 61 1 0 0 0 0 57 62 1 0 0 0 0 62 63 1 0 0 0 0 62 64 1 0 0 0 0 64 65 2 0 0 0 0 66 64 1 0 0 0 0 66 67 1 0 0 0 0 67 68 1 0 0 0 0 68 69 2 0 0 0 0 70 68 1 0 0 0 0 70 71 1 1 0 0 0 71 72 1 0 0 0 0 72 73 1 0 0 0 0 72 74 1 0 0 0 0 70 75 1 0 0 0 0 75 76 1 0 0 0 0 75 77 1 0 0 0 0 77 78 2 0 0 0 0 79 77 1 0 0 0 0 79 80 1 6 0 0 0 79 81 1 0 0 0 0 81 82 1 0 0 0 0 81 83 1 0 0 0 0 83 84 2 0 0 0 0 85 83 1 0 0 0 0 85 86 1 1 0 0 0 86 87 1 0 0 0 0 85 88 1 0 0 0 0 88 89 1 0 0 0 0 2 89 1 0 0 0 0 89 90 2 0 0 0 0 66 91 1 1 0 0 0 91 92 1 0 0 0 0 91 93 1 0 0 0 0 M END > DB18246 > drugbank > [H][C@@]1([C@H](O)[C@H](C)CCCCCCNC(C)=O)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)[C@@H](C)N(C)C(=O)[C@H](CC)NC1=O)C(C)C > InChI=1S/C67H122N12O13/c1-26-48-63(88)73(19)46(17)62(87)74(20)50(34-38(4)5)59(84)72-53(41(10)11)66(91)75(21)49(33-37(2)3)58(83)69-44(15)57(82)70-45(16)61(86)76(22)51(35-39(6)7)64(89)77(23)52(36-40(8)9)65(90)78(24)54(42(12)13)67(92)79(25)55(60(85)71-48)56(81)43(14)31-29-27-28-30-32-68-47(18)80/h37-46,48-56,81H,26-36H2,1-25H3,(H,68,80)(H,69,83)(H,70,82)(H,71,85)(H,72,84)/t43-,44+,45-,46-,48+,49+,50+,51+,52+,53+,54+,55+,56-/m1/s1 > KBARHGHBFILILC-NGIJKBHDSA-N > C67H122N12O13 > 1303.784 > 1302.925432036 > 13 > 214 > 11.98867215913709 > 145.87716216062705 > 0 > 6 > 0 > 0 > N-[(7R,8R)-8-[(2S,5S,8R,11S,14S,17S,20S,23R,26S,29S,32S)-5-ethyl-1,7,8,10,16,20,23,25,28,31-decamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-14,32-bis(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecaazacyclotritriacontan-2-yl]-8-hydroxy-7-methyloctyl]acetamide > 3.7332667460000017 > 0 > 0 > 1 > 0 > 5.060026815608949 > 307.9 > 352.75100000000003 > 20 > 0 > N-[(7R,8R)-8-[(2S,5S,8R,11S,14S,17S,20S,23R,26S,29S,32S)-5-ethyl-14,32-diisopropyl-1,7,8,10,16,20,23,25,28,31-decamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-1,4,7,10,13,16,19,22,25,28,31-undecaazacyclotritriacontan-2-yl]-8-hydroxy-7-methyloctyl]acetamide > 0 > DB18246 > investigational > Rencofilstat $$$$