6323182 -OEChem-01032017113D 63 63 0 1 0 0 0 0 0999 V2000 -0.4167 2.0136 -2.3529 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6095 -1.8303 1.2526 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0173 3.9065 0.5119 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0925 4.5344 -0.1313 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0390 2.1477 2.6701 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8034 0.5588 -1.0140 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3470 -0.5898 -0.2526 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2729 1.4192 -0.3017 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6840 -0.3145 -0.1041 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6822 -2.7430 0.2300 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0164 -4.4452 -0.8152 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9541 -4.9339 0.0232 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9508 -0.2260 0.2193 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8860 0.4417 -1.9920 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0944 -1.2325 0.1472 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2512 0.4237 -1.3121 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6653 1.6009 0.3412 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4757 2.2108 -0.4250 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3048 1.3768 -1.3012 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0041 -0.5829 0.4191 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0551 0.1840 -0.1200 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5517 -0.9758 0.3635 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3268 -0.3968 0.5116 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3512 -2.0579 0.1864 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0196 -0.2771 1.9204 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0251 0.3047 -0.3020 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2421 3.6589 -0.0113 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3751 1.5445 1.8321 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7417 -1.7648 -0.0196 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9003 -3.9559 -0.1737 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1249 0.4887 1.0325 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0130 -0.7536 0.4237 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7175 -0.4917 -2.5425 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8411 1.2597 -2.7180 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2094 -1.7370 1.1119 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8805 -2.0054 -0.6008 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0243 0.2334 -2.0638 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4582 1.3938 -0.8452 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5372 2.2561 0.2111 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7303 2.2491 -1.4921 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2216 -0.5025 0.0766 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1907 0.2015 -1.2091 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0660 1.0144 0.6027 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5899 0.4363 -0.7776 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1869 -0.4735 1.5968 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1549 0.3041 0.3498 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7397 -2.7491 0.7732 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2313 -2.3290 -0.8693 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3940 -2.2570 0.4609 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4107 -0.9643 2.5143 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6578 0.7386 2.1198 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0397 -0.3461 2.3171 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0218 0.1139 -1.3816 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7957 1.3672 -0.1592 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0413 0.1282 0.0676 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5342 0.9035 2.1462 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6668 -2.0680 0.4853 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9420 -1.6825 -1.0948 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9113 4.8474 0.7681 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0776 -5.4207 -1.0861 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8125 -3.8589 -1.0389 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1059 -5.8883 -0.2840 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0749 -4.7266 0.4845 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 2 0 0 0 0 2 22 2 0 0 0 0 3 27 1 0 0 0 0 3 59 1 0 0 0 0 4 27 2 0 0 0 0 5 28 2 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 6 19 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 7 22 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 8 43 1 0 0 0 0 9 20 1 0 0 0 0 9 22 1 0 0 0 0 9 44 1 0 0 0 0 10 29 1 0 0 0 0 10 30 2 0 0 0 0 11 30 1 0 0 0 0 11 60 1 0 0 0 0 11 61 1 0 0 0 0 12 30 1 0 0 0 0 12 62 1 0 0 0 0 12 63 1 0 0 0 0 13 15 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 14 16 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 18 1 0 0 0 0 17 21 1 0 0 0 0 17 28 1 0 0 0 0 17 39 1 0 0 0 0 18 27 1 0 0 0 0 18 40 1 0 0 0 0 20 24 1 0 0 0 0 20 25 1 0 0 0 0 20 26 1 0 0 0 0 21 23 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 23 29 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 24 49 1 0 0 0 0 25 50 1 0 0 0 0 25 51 1 0 0 0 0 25 52 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 26 55 1 0 0 0 0 28 56 1 0 0 0 0 29 57 1 0 0 0 0 29 58 1 0 0 0 0 M END > DB03417 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/BVNQCAHTTOIOEK-STQMWFEESA-N/SDF?record_type=3d > [H]N([H])C(=NCCC[C@@H](C=O)[C@H](N([H])C(=O)N1CCN(CC1)C(=O)N([H])C(C)(C)C)C(O)=O)N([H])[H] > InChI=1S/C18H33N7O5/c1-18(2,3)23-17(30)25-9-7-24(8-10-25)16(29)22-13(14(27)28)12(11-26)5-4-6-21-15(19)20/h11-13H,4-10H2,1-3H3,(H,22,29)(H,23,30)(H,27,28)(H4,19,20,21)/t12-,13-/m0/s1 > BVNQCAHTTOIOEK-STQMWFEESA-N > C18H33N7O5 > 427.4985 > 427.254317201 > 8 > 63 > 0.000643961220174187 > 44.39071926830546 > 1 > 5 > 0 > 0 > (2S,3R)-2-{[4-(tert-butylcarbamoyl)piperazine-1-carbonyl]amino}-6-[(diaminomethylidene)amino]-3-formylhexanoic acid > -3.572573293478287 > 0 > 0 > 1 > 0 > 14.751472544470202 > 3.4283410855320136 > 11.57397389697962 > 183.45 > 109.00600000000003 > 9 > 1 > (2S)-2-({4-[(2E)-N-({2-amino-4-oxo-1H-pyrido[3,2-d]pyrimidin-6-yl}methyl)-3-{5-carbamoyl-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl]imidazol-4-yl}prop-2-enamido]phenyl}formamido)pentanedioic acid > 0 $$$$