Mrv1652310201622552D 86 86 0 0 1 0 999 V2000 3.5551 2.8918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5159 2.0678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7826 1.6897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7433 0.8657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4374 0.4196 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1707 0.7977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3981 -0.4044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0921 -0.8505 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6648 -0.7825 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9708 -0.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0100 0.4876 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 -0.7145 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 -0.7145 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1458 -0.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8398 -0.7825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5731 -0.4044 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8006 -1.6065 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6218 -1.6849 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9646 -2.4354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7858 -2.5138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4860 -3.1074 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1345 -3.6174 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0171 -4.4340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6656 -4.9440 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2512 -4.7406 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5210 -5.5203 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9808 -6.1437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2506 -6.9234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1707 -5.9876 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9762 -6.7894 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1846 -7.0218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0099 -7.8235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 -6.4525 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0096 -7.0218 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8012 -6.7894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3982 -7.3587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9957 -5.9876 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8058 -6.1437 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3460 -5.5203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1561 -5.6764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0762 -4.7406 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8421 -4.4340 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9595 -3.6174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7254 -3.3108 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3110 -3.1074 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7896 -2.4354 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4468 -1.6849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1096 -1.1937 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6256 -1.6065 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0021 -2.1468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6108 -2.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0894 -1.8418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1687 -3.1216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4944 -3.2248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4906 -4.9440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2565 -4.6374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3739 -3.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9050 -5.1473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3257 -4.3979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0756 -6.9234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8857 -7.0795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4259 -6.4560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1555 -7.8591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5496 -5.2936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8151 -7.8235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5732 -7.3587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3311 -5.6764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6009 -6.4560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0607 -7.0795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4110 -6.6121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5007 -4.3979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9004 -3.3108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5489 -3.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2644 -2.5704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1004 -1.0129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9216 -1.0913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2644 -1.8418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4002 -0.4193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1771 -2.1468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1801 -1.5061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 0.7145 0.0000 C 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 2.0221 0.9694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 1 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 9 7 1 6 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 38 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 42 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 2 0 0 0 0 46 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 2 0 0 0 0 50 52 1 0 0 0 0 9 52 1 0 0 0 0 52 53 1 0 0 0 0 49 54 1 6 0 0 0 54 55 1 0 0 0 0 54 56 1 0 0 0 0 48 57 1 0 0 0 0 45 58 1 6 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 59 61 1 0 0 0 0 44 62 1 0 0 0 0 41 63 1 6 0 0 0 63 64 1 0 0 0 0 64 65 1 0 0 0 0 64 66 1 0 0 0 0 40 67 1 0 0 0 0 37 68 1 1 0 0 0 33 69 1 6 0 0 0 29 70 1 6 0 0 0 70 71 1 0 0 0 0 71 72 1 0 0 0 0 71 73 1 0 0 0 0 28 74 1 0 0 0 0 25 75 1 6 0 0 0 75 76 1 0 0 0 0 75 77 1 0 0 0 0 21 78 1 6 0 0 0 78 79 1 0 0 0 0 79 80 1 0 0 0 0 79 81 1 0 0 0 0 20 82 1 0 0 0 0 16 83 1 0 0 0 0 13 84 1 6 0 0 0 84 85 1 0 0 0 0 84 86 1 0 0 0 0 M END > DB11869 > drugbank > C\C=C\C[C@@H](C)C(=O)[C@@H]1N(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](NC1=O)C(C)C)C(C)C > InChI=1S/C63H111N11O12/c1-26-27-28-41(16)53(76)52-57(80)67-49(38(10)11)61(84)68(19)33-48(75)69(20)44(29-34(2)3)56(79)66-50(39(12)13)62(85)70(21)45(30-35(4)5)55(78)64-42(17)54(77)65-43(18)58(81)71(22)46(31-36(6)7)59(82)72(23)47(32-37(8)9)60(83)73(24)51(40(14)15)63(86)74(52)25/h26-27,34-47,49-52H,28-33H2,1-25H3,(H,64,78)(H,65,77)(H,66,79)(H,67,80)/b27-26+/t41-,42+,43-,44+,45+,46+,47+,49+,50+,51+,52+/m1/s1 > YJDYDFNKCBANTM-QCWCSKBGSA-N > C63H111N11O12 > 1214.646 > 1213.841368058 > 12 > 197 > 134.29378169657474 > 0 > 4 > 0 > 0 > (3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-1,4,7,10,12,15,19,25,28-nonamethyl-33-[(2R,4E)-2-methylhex-4-enoyl]-6,9,18,24-tetrakis(2-methylpropyl)-3,21,30-tris(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 > 4.48 > 4.744671311333334 > -5.37 > 0 > 1 > 0 > 12.178070248211553 > 11.776640955918833 > -2.2767939515391316 > 275.64000000000004 > 330.8939 > 15 > 0 > 5.20e-03 g/l > (3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-3,21,30-triisopropyl-1,4,7,10,12,15,19,25,28-nonamethyl-33-[(2R,4E)-2-methylhex-4-enoyl]-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 > DB11869 > investigational > Valspodar > AMDRAY; Valspodar $$$$