20055267 -OEChem-01162021083D 91 92 0 1 0 0 0 0 0999 V2000 0.8120 2.9209 -0.4105 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3077 2.1572 -2.2355 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2243 -0.4348 2.5808 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8063 3.1035 -0.9919 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5394 0.2735 -1.6641 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7436 -3.9495 1.6495 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3276 -2.9767 -0.8216 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3844 -1.3391 -0.2888 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3793 -5.2978 -0.9838 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3877 -2.5224 -0.5964 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0189 2.4714 -0.0359 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9629 0.5844 0.6155 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5129 1.9250 1.6637 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8952 4.6336 -0.5511 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1496 1.9283 0.9790 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9255 -0.8219 1.0539 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2786 2.8447 0.0295 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.3306 2.7907 0.4103 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9517 -3.2887 1.0324 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3780 -2.5386 -0.1151 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.9697 -1.8776 -2.0226 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1341 -3.0483 -0.3061 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7465 -4.6887 -0.1907 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6263 2.8286 -0.2206 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7498 2.0216 0.7269 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4912 4.3303 0.0327 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5186 5.0857 -0.8062 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2649 2.3350 0.5708 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8307 1.3497 1.0591 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8899 2.2737 1.8291 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0398 3.3857 -0.2116 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0193 2.1715 0.1863 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.0696 1.3178 -1.1058 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.9530 3.2824 0.1174 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1603 0.2308 -1.0633 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9763 -0.0323 1.6948 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5309 2.7702 -0.0577 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8894 -0.1385 -0.5636 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1056 -2.2401 1.3386 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.9249 -0.8630 -2.1094 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3000 -1.5525 -0.3756 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2943 -3.6661 0.3760 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1237 -2.9132 0.3888 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5348 -2.6771 1.0613 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9991 -2.3733 -0.0371 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1452 -4.6315 -0.7905 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6130 -1.8037 -0.4567 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4944 -3.3412 -0.3840 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3604 2.6306 -1.2657 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0286 2.2702 1.7607 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4925 4.7014 -0.2154 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6650 4.5532 1.0939 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2416 1.4999 0.1592 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4579 6.1530 -0.5675 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2996 4.9808 -1.8752 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2436 0.1008 1.4643 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4549 1.1989 0.0391 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0113 3.3105 1.4928 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1035 2.2516 2.9038 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9639 1.4049 2.4106 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8132 1.5086 1.0344 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0907 0.8441 -1.2467 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1638 3.9747 -0.7073 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9700 3.8778 1.0399 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7925 1.7579 1.7466 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1463 0.6798 -1.2388 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1722 -0.2355 -0.0698 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8372 -2.4395 2.3821 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4479 -0.4216 0.2794 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3896 1.8730 0.2975 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1203 3.4038 -0.0563 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9520 -1.3380 -1.9447 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9234 -0.4393 -3.1188 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0283 2.0714 0.5945 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2964 3.3682 1.2497 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8985 -4.1359 1.1635 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7696 -2.7362 -0.0065 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2472 -1.9823 1.5187 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1800 1.6227 -3.0368 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9035 -3.1813 2.0413 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7359 -3.4745 0.0465 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6171 -5.3883 -0.5781 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1176 -4.1140 -1.7189 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3257 -1.0090 -0.6547 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8273 -2.5724 -2.7545 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8776 -1.4520 -2.2056 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1460 -4.5796 1.2122 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5089 -3.8261 -0.1266 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2612 -5.9107 -1.7294 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6922 -5.0548 -0.2183 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9990 -5.3518 -0.0164 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 2 0 0 0 0 2 33 1 0 0 0 0 2 79 1 0 0 0 0 3 36 2 0 0 0 0 4 37 2 0 0 0 0 5 38 2 0 0 0 0 6 44 1 0 0 0 0 6 87 1 0 0 0 0 7 43 2 0 0 0 0 8 45 2 0 0 0 0 9 46 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 31 1 0 0 0 0 11 53 1 0 0 0 0 12 25 1 0 0 0 0 12 38 1 0 0 0 0 12 56 1 0 0 0 0 13 28 1 0 0 0 0 13 30 1 0 0 0 0 13 60 1 0 0 0 0 14 27 1 0 0 0 0 14 31 2 0 0 0 0 15 29 1 0 0 0 0 15 37 1 0 0 0 0 15 65 1 0 0 0 0 16 36 1 0 0 0 0 16 39 1 0 0 0 0 16 69 1 0 0 0 0 17 31 1 0 0 0 0 17 70 1 0 0 0 0 17 71 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 42 1 0 0 0 0 19 43 1 0 0 0 0 19 80 1 0 0 0 0 20 41 1 0 0 0 0 20 45 1 0 0 0 0 20 81 1 0 0 0 0 21 40 1 0 0 0 0 21 85 1 0 0 0 0 21 86 1 0 0 0 0 22 47 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 54 1 0 0 0 0 27 55 1 0 0 0 0 29 30 1 0 0 0 0 29 36 1 0 0 0 0 29 57 1 0 0 0 0 30 58 1 0 0 0 0 30 59 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 32 61 1 0 0 0 0 33 35 1 0 0 0 0 33 62 1 0 0 0 0 34 37 1 0 0 0 0 34 63 1 0 0 0 0 34 64 1 0 0 0 0 35 40 1 0 0 0 0 35 66 1 0 0 0 0 35 67 1 0 0 0 0 38 41 1 0 0 0 0 39 43 1 0 0 0 0 39 44 1 0 0 0 0 39 68 1 0 0 0 0 40 72 1 0 0 0 0 40 73 1 0 0 0 0 41 47 2 0 0 0 0 42 45 1 0 0 0 0 42 46 1 0 0 0 0 42 76 1 0 0 0 0 44 77 1 0 0 0 0 44 78 1 0 0 0 0 46 82 1 0 0 0 0 46 83 1 0 0 0 0 47 84 1 0 0 0 0 M END > DB08993 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/HPWIIERXAFODPP-GHBBWTPBSA-N/SDF?record_type=3d > [H][C@@]1(CCN=C(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)[C@H](O)CCN)=C\NC(N)=O > InChI=1S/C25H43N13O10/c26-3-1-16(41)10(27)5-17(42)33-12-6-31-23(47)18(11-2-4-30-24(28)37-11)38-20(44)13(7-32-25(29)48)34-21(45)14(8-39)36-22(46)15(9-40)35-19(12)43/h7,10-12,14-16,18,39-41H,1-6,8-9,26-27H2,(H,31,47)(H,33,42)(H,34,45)(H,35,43)(H,36,46)(H,38,44)(H3,28,30,37)(H3,29,32,48)/b13-7-/t10-,11-,12+,14+,15+,16-,18+/m1/s1 > HPWIIERXAFODPP-GHBBWTPBSA-N > C25H43N13O10 > 685.69 > 685.325584661 > 15 > 91 > 2.979156295961016 > 65.92384705978307 > 0 > 15 > 0 > 0 > (3R,4R)-3,6-diamino-N-[(3S,6Z,9S,12S,15S)-3-[(4R)-2-amino-3,4,5,6-tetrahydropyrimidin-4-yl]-6-[(carbamoylamino)methylidene]-9,12-bis(hydroxymethyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentaazacyclohexadecan-15-yl]-4-hydroxyhexanamide > -3.50 > -11.960219151554895 > -2.43 > 0 > 3 > 2 > 3 > 10.89874005867531 > 8.710745867328848 > 10.522800458827861 > 392.85999999999996 > 161.8653 > 10 > 0 > 2.56e+00 g/l > edaglitazone > 0 $$$$