71509318 -OEChem-05201910443D 82 87 0 1 0 0 0 0 0999 V2000 -7.9511 1.8800 0.8879 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.8022 -3.6016 -1.6999 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1791 -1.0036 1.8968 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3570 2.8650 -1.3260 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5668 0.4214 0.3000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9598 2.8407 -0.4135 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.5244 1.7235 1.2326 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1078 2.3500 2.0374 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9706 -0.4878 -0.0273 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7281 -1.8613 -1.6028 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7863 1.2348 0.2288 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7829 0.8983 1.5856 N 0 0 1 0 0 0 0 0 0 0 0 0 2.1048 3.0766 0.8433 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4898 -3.5631 0.6515 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0013 0.3932 -0.6933 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9394 -0.4029 -1.6419 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5990 -1.5327 -0.8282 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5210 -2.4393 -1.3952 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3162 -0.3417 1.3168 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5467 -0.9927 -1.8897 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8484 0.0987 -3.0904 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5841 0.7470 2.0658 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8417 -2.7058 -2.0207 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4127 2.4264 -0.1753 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8833 -0.6165 -1.3072 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6551 -0.2315 1.8896 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9528 -2.7109 -1.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7178 -3.1453 0.2906 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9080 -1.5609 -1.2441 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0967 0.6768 -0.8302 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2141 -2.2707 -1.4198 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8160 4.3174 0.6441 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7963 -3.1309 1.1998 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1458 -1.2121 -0.7044 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3346 1.0258 -0.2905 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2718 -2.2592 -0.5191 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3591 0.0813 -0.2276 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0650 -2.6882 0.7888 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2435 4.0880 0.2394 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5603 -3.5681 2.5102 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3039 -3.9771 1.9259 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2959 -3.9992 2.8850 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2362 3.9789 1.2133 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5770 3.9836 -1.1110 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5623 3.7653 0.8368 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9029 3.7698 -1.4875 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8955 3.6608 -0.5136 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5978 1.1003 -1.2833 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9725 -0.2251 -1.3185 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1653 -2.1847 -0.1490 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7090 -1.7494 -2.6692 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1309 -0.1304 -2.4218 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1122 -0.1622 -3.5446 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6308 -0.3442 -3.7147 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9679 1.1833 -3.1501 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1429 1.6825 1.9412 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5858 0.5107 3.1360 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1854 -2.3657 -3.0033 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5124 -3.7415 -2.1677 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6656 -0.0580 1.5043 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2709 -1.1550 1.4663 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7440 -0.3620 2.9733 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1266 2.6490 1.7640 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7532 -2.5725 -1.6101 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3070 1.4222 -0.8749 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3844 -1.9324 -2.4385 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7693 4.8771 1.5852 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2974 4.9216 -0.1096 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9400 -1.9521 -0.6572 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4546 2.0433 0.0638 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2533 -1.9171 -0.8325 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8997 -2.6747 1.4863 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3608 -3.5743 3.2464 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2951 -4.3002 2.1608 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0955 -4.3394 3.8941 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 4.0564 2.2687 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8156 4.0701 -1.8812 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3352 3.6797 1.5950 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1627 3.6890 -2.5390 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9279 3.4943 -0.8068 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1094 3.8024 -0.2920 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9812 2.4527 1.7035 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 1 8 2 0 0 0 0 2 18 2 0 0 0 0 3 19 2 0 0 0 0 4 24 2 0 0 0 0 5 37 1 0 0 0 0 6 81 1 0 0 0 0 7 82 1 0 0 0 0 9 15 1 0 0 0 0 9 17 1 0 0 0 0 9 19 1 0 0 0 0 10 16 1 0 0 0 0 10 18 1 0 0 0 0 10 23 1 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 11 24 1 0 0 0 0 12 22 1 0 0 0 0 12 26 1 0 0 0 0 13 24 1 0 0 0 0 13 32 1 0 0 0 0 13 63 1 0 0 0 0 14 28 1 0 0 0 0 14 41 2 0 0 0 0 15 16 1 0 0 0 0 15 48 1 0 0 0 0 16 21 1 0 0 0 0 16 49 1 0 0 0 0 17 18 1 0 0 0 0 17 20 1 0 0 0 0 17 50 1 0 0 0 0 19 22 1 0 0 0 0 20 25 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 21 53 1 0 0 0 0 21 54 1 0 0 0 0 21 55 1 0 0 0 0 22 56 1 0 0 0 0 22 57 1 0 0 0 0 23 27 1 0 0 0 0 23 58 1 0 0 0 0 23 59 1 0 0 0 0 25 29 2 0 0 0 0 25 30 1 0 0 0 0 26 60 1 0 0 0 0 26 61 1 0 0 0 0 26 62 1 0 0 0 0 27 28 1 0 0 0 0 27 31 2 0 0 0 0 28 33 2 0 0 0 0 29 34 1 0 0 0 0 29 64 1 0 0 0 0 30 35 2 0 0 0 0 30 65 1 0 0 0 0 31 36 1 0 0 0 0 31 66 1 0 0 0 0 32 39 1 0 0 0 0 32 67 1 0 0 0 0 32 68 1 0 0 0 0 33 38 1 0 0 0 0 33 40 1 0 0 0 0 34 37 2 0 0 0 0 34 69 1 0 0 0 0 35 37 1 0 0 0 0 35 70 1 0 0 0 0 36 38 2 0 0 0 0 36 71 1 0 0 0 0 38 72 1 0 0 0 0 39 43 2 0 0 0 0 39 44 1 0 0 0 0 40 42 2 0 0 0 0 40 73 1 0 0 0 0 41 42 1 0 0 0 0 41 74 1 0 0 0 0 42 75 1 0 0 0 0 43 45 1 0 0 0 0 43 76 1 0 0 0 0 44 46 2 0 0 0 0 44 77 1 0 0 0 0 45 47 2 0 0 0 0 45 78 1 0 0 0 0 46 47 1 0 0 0 0 46 79 1 0 0 0 0 47 80 1 0 0 0 0 M END > DB15034 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/VHOZWHQPEJGPCC-AZXNYEMZSA-N/SDF?record_type=3d > C[C@H]1[C@H]2N([C@@H](CC3=CC=C(OP(O)(O)=O)C=C3)C(=O)N1CC1=CC=CC3=C1N=CC=C3)C(=O)CN(C)N2C(=O)NCC1=CC=CC=C1 > InChI=1S/C33H35N6O7P/c1-22-31-38(29(40)21-36(2)39(31)33(42)35-19-24-8-4-3-5-9-24)28(18-23-13-15-27(16-14-23)46-47(43,44)45)32(41)37(22)20-26-11-6-10-25-12-7-17-34-30(25)26/h3-17,22,28,31H,18-21H2,1-2H3,(H,35,42)(H2,43,44,45)/t22-,28-,31-/m0/s1 > VHOZWHQPEJGPCC-AZXNYEMZSA-N > C33H35N6O7P > 658.652 > 658.230484489 > 8 > 82 > 65.60387265918183 > 1 > 3 > 0 > 0 > (4-{[(6S,9S,9aS)-1-(benzylcarbamoyl)-2,9-dimethyl-4,7-dioxo-8-[(quinolin-8-yl)methyl]-octahydro-1H-pyrazino[2,1-c][1,2,4]triazin-6-yl]methyl}phenoxy)phosphonic acid > 2.09 > 0.43897376317128356 > -5.02 > 1 > 6 > -2 > 6.746369820219303 > 1.8060834751369752 > 4.122604382189668 > 155.84999999999997 > 171.76139999999995 > 8 > 0 > 6.34e-03 g/l > (2R)-14-fluoro-2-methyl-6,9,10,19-tetraazapentacyclo[14.2.1.0^{2,6}.0^{8,18}.0^{12,17}]nonadeca-1(18),8,12(17),13,15-pentaen-11-one > 0 $$$$