Mrv1652310211604372D 85 85 0 0 1 0 999 V2000 3.4374 0.4196 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 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 0 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 2 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 1 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 2 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 3.9254 -1.0129 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 4.6108 -2.5138 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0894 -1.8418 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9106 -1.9202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7466 -1.0913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2252 -0.4193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0465 -0.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5250 0.1743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1687 -3.1216 0.0000 O 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 4.6313 -5.7569 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 1.4122 -8.3928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2037 -8.1604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2177 -9.1946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 -5.6275 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 -3.9004 -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 -4.4315 -4.6374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3148 -3.5141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6694 -3.2248 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 -3.0063 -0.1933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1850 0.4876 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6628 1.1263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9183 0.8657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9576 1.6897 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 1.0051 -1.5061 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 6 0 0 0 80 82 1 0 0 0 0 82 83 1 0 0 0 0 10 84 1 0 0 0 0 6 85 1 0 0 0 0 M END > DB13068 > drugbank > CC[C@H](C)[C@@H]1N(C)C(=O)CN(C)C(=O)[C@H](CC)NC(=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](NC1=O)C(C)C > InChI=1S/C62H111N11O12/c1-25-28-29-40(15)52(75)51-56(79)65-43(27-3)58(81)67(18)33-47(74)71(22)50(39(14)26-2)55(78)66-48(37(10)11)61(84)68(19)44(30-34(4)5)54(77)63-41(16)53(76)64-42(17)57(80)69(20)45(31-35(6)7)59(82)70(21)46(32-36(8)9)60(83)72(23)49(38(12)13)62(85)73(51)24/h25,28,34-46,48-52,75H,26-27,29-33H2,1-24H3,(H,63,77)(H,64,76)(H,65,79)(H,66,78)/b28-25+/t39-,40+,41-,42+,43-,44-,45-,46-,48-,49-,50-,51-,52+/m0/s1 > RPJPZDVUUKWPGT-FOIHOXPVSA-N > C62H111N11O12 > 1202.635 > 1201.841368058 > 12 > 196 > 131.58300969100193 > 0 > 5 > 0 > 0 > (3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-24-[(2S)-butan-2-yl]-30-ethyl-33-[(1R,2R,4E)-1-hydroxy-2-methylhex-4-en-1-yl]-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 > 4.20 > 3.7161110573333334 > -5.09 > 0 > 1 > 0 > 12.238211238770281 > 11.828055159818149 > -2.4326179678531314 > 278.8 > 327.0647 > 15 > 0 > 9.67e-03 g/l > (3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-24-[(2S)-butan-2-yl]-30-ethyl-33-[(1R,2R,4E)-1-hydroxy-2-methylhex-4-en-1-yl]-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 > DB13068 > investigational > 9-(N-methyl-L-isoleucine)-cyclosporin A $$$$