114948 -OEChem-09241812333D 85 91 0 1 0 0 0 0 0999 V2000 2.3910 -0.7059 1.4026 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9223 1.4137 0.4993 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2350 -1.9439 -1.7809 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7731 2.7527 -1.1336 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1902 -2.3332 1.9649 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4718 -0.0097 -0.4767 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8415 1.9965 0.8283 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7918 -1.6578 -0.0348 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9267 -2.6900 0.0485 N 0 0 1 0 0 0 0 0 0 0 0 0 -7.4617 2.1847 -0.0455 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0986 1.0006 1.5869 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9376 0.4580 0.7732 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1622 -1.7004 0.3950 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3526 0.8130 -1.3000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7928 1.7022 2.9097 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3511 3.0487 1.6939 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0308 -1.2871 -0.7717 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4962 -0.2434 -0.3556 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0382 2.5670 3.1057 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4791 -1.3300 0.2670 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0586 1.9454 -0.5341 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5946 -1.8268 0.1002 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0938 -0.3926 0.2479 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5384 -3.0665 0.9374 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5851 1.3983 -2.4851 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5993 -2.8259 0.6729 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9511 -1.1858 -0.2810 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0656 1.1581 -0.2104 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2714 -1.9795 0.7915 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9086 0.3317 -3.3594 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4608 1.2703 -0.1630 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4099 0.2295 -0.1902 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 -3.0702 1.4562 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3580 -4.1467 -0.1313 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8021 -3.7496 0.5585 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1167 2.4835 -0.0742 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3514 2.3633 -0.1951 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6499 0.8195 -0.1183 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9044 -0.6883 -3.9136 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8282 -0.3881 -2.5487 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4144 3.6870 -0.0349 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0149 3.5976 -0.1015 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8095 0.1861 1.7912 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1596 0.1600 -1.6474 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6371 0.9968 3.7309 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9160 2.3539 2.8456 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8110 3.9704 1.4519 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4193 3.2083 1.5200 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4250 -0.4349 -1.4368 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8807 3.3913 3.8066 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8621 1.9490 3.4825 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5309 -1.1413 1.3518 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4694 -2.0510 -0.9684 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3862 0.2837 -0.2479 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1048 -0.1011 1.3072 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9164 -3.3304 1.7988 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2713 1.9780 -3.1161 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8288 2.1112 -2.1304 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6849 -2.7103 1.7625 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2104 -3.8377 0.4952 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5729 -1.5420 -1.0144 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6387 -1.8127 0.2975 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9923 -1.5094 -1.3284 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7087 1.8855 1.3188 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4411 0.8414 -4.2128 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7037 -2.8337 0.6713 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2359 -4.0602 1.8494 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1132 -2.3552 2.2742 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1457 -4.1346 -0.8895 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4144 -5.1343 0.3428 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3857 -4.0954 -0.6298 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7304 -3.8100 -0.0178 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0486 -3.6071 1.6167 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3280 -4.7320 0.4481 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2670 2.3656 -0.2598 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6481 0.4050 -0.1095 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6654 -1.0592 -3.2274 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4709 -0.2085 -4.7224 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3896 -1.5415 -4.3695 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4749 0.1120 -1.6464 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5898 -1.4331 -2.7865 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9354 -0.0368 -3.1154 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2053 2.8662 0.0164 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9175 4.6445 0.0338 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4272 4.5130 -0.0859 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 2 12 1 0 0 0 0 2 64 1 0 0 0 0 3 17 2 0 0 0 0 4 21 2 0 0 0 0 5 29 2 0 0 0 0 6 12 1 0 0 0 0 6 14 1 0 0 0 0 6 17 1 0 0 0 0 7 11 1 0 0 0 0 7 16 1 0 0 0 0 7 21 1 0 0 0 0 8 13 1 0 0 0 0 8 29 1 0 0 0 0 8 61 1 0 0 0 0 9 20 1 0 0 0 0 9 26 1 0 0 0 0 9 35 1 0 0 0 0 10 36 1 0 0 0 0 10 38 1 0 0 0 0 10 83 1 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 11 43 1 0 0 0 0 13 17 1 0 0 0 0 13 24 1 0 0 0 0 14 21 1 0 0 0 0 14 25 1 0 0 0 0 14 44 1 0 0 0 0 15 19 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 16 19 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 18 20 1 0 0 0 0 18 23 1 0 0 0 0 18 28 1 0 0 0 0 18 49 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 20 27 1 0 0 0 0 20 52 1 0 0 0 0 22 23 1 0 0 0 0 22 26 1 0 0 0 0 22 29 1 0 0 0 0 22 53 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 24 33 1 0 0 0 0 24 34 1 0 0 0 0 24 56 1 0 0 0 0 25 30 1 0 0 0 0 25 57 1 0 0 0 0 25 58 1 0 0 0 0 26 59 1 0 0 0 0 26 60 1 0 0 0 0 27 32 1 0 0 0 0 27 62 1 0 0 0 0 27 63 1 0 0 0 0 28 31 2 0 0 0 0 28 37 1 0 0 0 0 30 39 1 0 0 0 0 30 40 1 0 0 0 0 30 65 1 0 0 0 0 31 32 1 0 0 0 0 31 36 1 0 0 0 0 32 38 2 0 0 0 0 33 66 1 0 0 0 0 33 67 1 0 0 0 0 33 68 1 0 0 0 0 34 69 1 0 0 0 0 34 70 1 0 0 0 0 34 71 1 0 0 0 0 35 72 1 0 0 0 0 35 73 1 0 0 0 0 35 74 1 0 0 0 0 36 41 2 0 0 0 0 37 42 2 0 0 0 0 37 75 1 0 0 0 0 38 76 1 0 0 0 0 39 77 1 0 0 0 0 39 78 1 0 0 0 0 39 79 1 0 0 0 0 40 80 1 0 0 0 0 40 81 1 0 0 0 0 40 82 1 0 0 0 0 41 42 1 0 0 0 0 41 84 1 0 0 0 0 42 85 1 0 0 0 0 M END > DB11274 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/PBUNVLRHZGSROC-VTIMJTGVSA-N/SDF?record_type=3d > [H][C@@]12CCCN1C(=O)[C@H](CC(C)C)N1C(=O)[C@](NC(=O)[C@H]3CN(C)[C@]4([H])CC5=CNC6=CC=CC(=C56)[C@@]4([H])C3)(O[C@@]21O)C(C)C > InChI=1S/C32H43N5O5/c1-17(2)12-25-29(39)36-11-7-10-26(36)32(41)37(25)30(40)31(42-32,18(3)4)34-28(38)20-13-22-21-8-6-9-23-27(21)19(15-33-23)14-24(22)35(5)16-20/h6,8-9,15,17-18,20,22,24-26,33,41H,7,10-14,16H2,1-5H3,(H,34,38)/t20-,22-,24-,25+,26+,31-,32+/m1/s1 > PBUNVLRHZGSROC-VTIMJTGVSA-N > C32H43N5O5 > 577.726 > 577.326419505 > 6 > 85 > 64.04998475693529 > 1 > 3 > 0 > 0 > (2R,4R,7R)-N-[(1S,2S,4R,7S)-2-hydroxy-7-(2-methylpropyl)-5,8-dioxo-4-(propan-2-yl)-3-oxa-6,9-diazatricyclo[7.3.0.0^{2,6}]dodecan-4-yl]-6-methyl-6,11-diazatetracyclo[7.6.1.0^{2,7}.0^{12,16}]hexadeca-1(16),9,12,14-tetraene-4-carboxamide > 3.28 > 3.425730176950887 > -3.34 > 0 > 7 > 1 > 11.751331832919815 > 9.713419134564882 > 8.394841231772334 > 118.21000000000001 > 157.3346 > 5 > 0 > 2.64e-01 g/l > (2R,4R,7R)-N-[(1S,2S,4R,7S)-2-hydroxy-4-isopropyl-7-(2-methylpropyl)-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.0^{2,6}]dodecan-4-yl]-6-methyl-6,11-diazatetracyclo[7.6.1.0^{2,7}.0^{12,16}]hexadeca-1(16),9,12,14-tetraene-4-carboxamide > 0 $$$$