3037981 -OEChem-10051721593D 91 92 0 1 0 0 0 0 0999 V2000 -4.2362 4.7509 2.0093 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7624 2.8133 0.3225 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3399 0.0865 1.6030 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5045 -0.4601 -2.5933 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8693 3.2419 0.9364 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2194 -3.7400 -1.5701 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7231 -2.8762 0.8612 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0771 -1.4144 0.2755 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8384 -5.4144 1.0261 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9990 -3.0143 0.5351 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9296 2.1014 -0.0841 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7572 0.3349 -0.6854 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3816 1.8045 -1.7319 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9489 4.2228 0.3305 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2665 2.0403 -1.0121 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.2028 2.3379 -0.2379 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2096 -0.7192 -1.0439 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4085 3.0755 -0.3588 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9927 -2.7349 0.1023 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3882 -3.3003 -1.0005 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1080 -1.1538 2.8333 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7148 -3.4075 0.2753 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.2240 -5.1441 0.1715 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5639 2.5481 0.1074 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6301 1.7804 -0.8185 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5195 4.0531 -0.1752 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6117 4.7661 0.6311 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1686 2.1855 -0.6532 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0072 2.9585 0.0288 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9859 1.3819 -1.0955 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9992 2.2349 -1.8896 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1145 2.4317 -0.1131 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6528 -0.3633 0.5062 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0036 3.4935 -0.1824 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2213 0.0012 -1.7067 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1346 1.7316 1.2613 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6051 2.9237 0.0059 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4781 -2.1283 -1.3033 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1740 0.6109 1.4135 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9753 -1.8024 0.3378 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1604 -3.7419 -0.3499 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5286 -2.8443 -0.3520 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1007 -0.1005 2.7643 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9280 -2.4734 -1.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6256 -2.4878 0.0349 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2715 -2.1314 0.4104 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3551 -4.6779 0.8337 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0557 -3.7808 0.3450 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2953 2.3814 1.1569 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9123 1.9950 -1.8589 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6857 4.2402 -1.2444 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5453 4.4762 0.0884 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6145 5.8188 0.3263 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0892 1.1124 -0.2513 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9992 -0.1782 -1.5287 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6107 1.2272 -0.0758 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2252 2.2087 -2.9617 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0544 3.2822 -1.5690 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7924 1.2463 -2.4744 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9571 1.6751 -0.8904 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9276 1.8843 -1.7677 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0241 4.0056 -1.1533 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1580 4.2615 0.5862 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3003 2.4767 2.0511 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1469 1.2949 1.4547 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9955 5.0994 2.5063 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2332 -2.3603 -2.3458 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0783 2.8483 -0.1996 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2472 1.3534 -0.4775 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1816 1.0251 1.2883 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0266 -0.1195 0.6075 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6991 -0.2754 -0.2714 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4060 -4.2599 -1.1353 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1365 2.3682 -0.4467 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3827 3.5628 -1.2538 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2635 0.6149 3.5777 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1088 -0.5439 2.9015 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1555 -2.4997 0.0659 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6013 -1.7443 -1.4682 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2918 -3.6932 -0.0472 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3442 -3.2120 -2.0114 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0329 -1.3782 0.5884 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1639 -5.3905 0.6411 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5764 -4.1308 1.7559 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0374 -0.7470 2.7357 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0811 -1.5865 3.7556 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6569 -4.3983 -1.1276 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0420 -4.1487 0.1147 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6914 -6.0071 1.7828 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1461 -5.5663 0.1961 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4359 -5.7634 0.0155 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 1 66 1 0 0 0 0 2 28 2 0 0 0 0 3 33 2 0 0 0 0 4 35 2 0 0 0 0 5 37 2 0 0 0 0 6 44 1 0 0 0 0 6 87 1 0 0 0 0 7 42 2 0 0 0 0 8 45 2 0 0 0 0 9 47 1 0 0 0 0 9 89 1 0 0 0 0 10 48 2 0 0 0 0 11 24 1 0 0 0 0 11 29 1 0 0 0 0 11 54 1 0 0 0 0 12 25 1 0 0 0 0 12 33 1 0 0 0 0 12 55 1 0 0 0 0 13 28 1 0 0 0 0 13 31 1 0 0 0 0 13 59 1 0 0 0 0 14 27 1 0 0 0 0 14 29 2 0 0 0 0 15 30 1 0 0 0 0 15 37 1 0 0 0 0 15 61 1 0 0 0 0 16 29 1 0 0 0 0 16 68 1 0 0 0 0 16 69 1 0 0 0 0 17 35 1 0 0 0 0 17 38 1 0 0 0 0 17 72 1 0 0 0 0 18 32 1 0 0 0 0 18 74 1 0 0 0 0 18 75 1 0 0 0 0 19 40 1 0 0 0 0 19 45 1 0 0 0 0 19 80 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 20 81 1 0 0 0 0 21 43 1 0 0 0 0 21 85 1 0 0 0 0 21 86 1 0 0 0 0 22 46 1 0 0 0 0 22 48 1 0 0 0 0 22 88 1 0 0 0 0 23 48 1 0 0 0 0 23 90 1 0 0 0 0 23 91 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 49 1 0 0 0 0 25 28 1 0 0 0 0 25 50 1 0 0 0 0 26 27 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 27 53 1 0 0 0 0 30 31 1 0 0 0 0 30 35 1 0 0 0 0 30 56 1 0 0 0 0 31 57 1 0 0 0 0 31 58 1 0 0 0 0 32 34 1 0 0 0 0 32 36 1 0 0 0 0 32 60 1 0 0 0 0 33 40 1 0 0 0 0 34 37 1 0 0 0 0 34 62 1 0 0 0 0 34 63 1 0 0 0 0 36 39 1 0 0 0 0 36 64 1 0 0 0 0 36 65 1 0 0 0 0 38 42 1 0 0 0 0 38 44 1 0 0 0 0 38 67 1 0 0 0 0 39 43 1 0 0 0 0 39 70 1 0 0 0 0 39 71 1 0 0 0 0 40 46 2 0 0 0 0 41 45 1 0 0 0 0 41 47 1 0 0 0 0 41 73 1 0 0 0 0 43 76 1 0 0 0 0 43 77 1 0 0 0 0 44 78 1 0 0 0 0 44 79 1 0 0 0 0 46 82 1 0 0 0 0 47 83 1 0 0 0 0 47 84 1 0 0 0 0 M END > DB06827 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/GXFAIFRPOKBQRV-GHXCTMGLSA-N/SDF?record_type=3d > [H][C@@]1(C[C@H](O)NC(=N)N1)[C@]1([H])NC(=O)\C(NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CNC1=O)NC(=O)C[C@@H](N)CCCN)=C\NC(N)=O > InChI=1S/C25H43N13O10/c26-3-1-2-10(27)4-16(41)32-12-6-30-23(47)18(11-5-17(42)37-24(28)36-11)38-20(44)13(7-31-25(29)48)33-21(45)14(8-39)35-22(46)15(9-40)34-19(12)43/h7,10-12,14-15,17-18,39-40,42H,1-6,8-9,26-27H2,(H,30,47)(H,32,41)(H,33,45)(H,34,43)(H,35,46)(H,38,44)(H3,28,36,37)(H3,29,31,48)/b13-7-/t10-,11+,12-,14-,15-,17-,18-/m0/s1 > GXFAIFRPOKBQRV-GHXCTMGLSA-N > C25H43N13O10 > 685.69 > 685.325584661 > 15 > 91 > 2.9871949568074956 > 66.94696643167276 > 0 > 16 > 0 > 0 > (3S)-3,6-diamino-N-[(3S,6Z,9S,12S,15S)-6-[(carbamoylamino)methylidene]-3-[(4R,6S)-6-hydroxy-2-imino-1,3-diazinan-4-yl]-9,12-bis(hydroxymethyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentaazacyclohexadecan-15-yl]hexanamide > -3.43 > -10.894703407173973 > -2.82 > 0 > 3 > 2 > 3 > 10.832852993112347 > 8.890794323920515 > 10.415633547125266 > 390.36 > 171.4565 > 10 > 0 > 1.04e+00 g/l > biotin > 0 $$$$