65667 -OEChem-05021817403D 85 91 0 1 0 0 0 0 0999 V2000 -3.0467 1.6092 0.9410 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3629 -0.6269 1.5957 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0106 0.5890 -2.2629 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5239 -2.0855 -1.0816 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4255 1.1894 -1.5343 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5852 0.0370 -0.6156 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1059 -0.3918 0.4169 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7980 1.1325 0.4452 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5971 -1.6937 1.1898 N 0 0 1 0 0 0 0 0 0 0 0 0 8.4648 -0.8955 0.0931 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3005 0.7263 0.8859 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8200 0.4196 0.7501 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3960 -0.9732 -1.2883 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0319 1.6570 -0.0712 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.8566 1.0181 2.2792 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3240 -0.5314 1.1997 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5162 0.7258 -1.1597 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3407 0.6966 2.1025 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7752 -1.2066 -0.6474 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9958 0.3181 0.6137 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6395 -2.2987 -1.3708 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8866 -1.2700 0.5892 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4858 0.4079 0.4582 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8738 3.0839 -0.5623 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7967 0.9411 -0.1125 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4587 -1.1202 0.4515 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1250 -1.9631 1.2774 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3298 0.9430 -0.3349 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3354 0.7841 0.0685 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2750 -2.0823 -2.0498 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4145 -0.0975 0.2085 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4014 -1.3942 0.7593 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5031 -2.9062 0.0268 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3498 3.9904 0.5535 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1985 3.6241 -1.1052 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4441 -3.1508 1.2418 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6973 0.2100 -0.2036 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6314 2.0331 -0.4930 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6881 -1.8732 0.6804 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4746 -3.3637 -2.2343 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9974 1.4412 -0.7845 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9332 2.3473 -0.9158 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5557 1.5753 0.2342 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5757 -0.6009 -2.3053 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6845 2.0525 2.5899 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4400 0.3558 3.0443 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1982 -0.5971 0.5455 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2439 -1.4579 1.7784 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8415 1.5294 1.5940 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8551 0.5155 3.0501 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9638 0.6409 1.6652 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2246 -2.9986 -1.9825 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9020 -1.5831 -0.4675 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4018 0.7617 1.4954 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1536 3.1309 -1.3883 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8070 2.0339 -0.0154 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8710 0.7251 -1.1872 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7633 0.9196 1.4374 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4379 -1.4951 -0.5818 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5189 -1.4468 0.9169 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1190 -3.0411 1.0811 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0804 -1.8132 2.3632 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7138 -0.4841 2.4879 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6166 -1.4779 -1.4242 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4105 -1.6250 -3.0353 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3882 -2.8075 0.6591 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3366 -3.9864 -0.0750 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6211 -2.5319 0.5530 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0224 4.0009 1.4178 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2584 5.0220 0.1955 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3571 3.6821 0.8966 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9751 3.6557 -0.3337 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0670 4.6472 -1.4754 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5717 3.0272 -1.9432 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1548 -3.6007 1.9418 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5721 -3.6140 0.2569 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4519 -3.4239 1.6203 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8570 2.7863 -0.6082 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1289 -2.8131 0.9813 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2046 -3.8145 -1.2744 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0431 -4.0988 -2.8127 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5453 -3.1533 -2.7739 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4553 -0.9789 -0.0892 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9995 1.6942 -1.1108 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1247 3.3249 -1.3532 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 14 1 0 0 0 0 2 12 1 0 0 0 0 2 63 1 0 0 0 0 3 17 2 0 0 0 0 4 19 2 0 0 0 0 5 28 2 0 0 0 0 6 12 1 0 0 0 0 6 13 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 19 1 0 0 0 0 8 14 1 0 0 0 0 8 28 1 0 0 0 0 8 58 1 0 0 0 0 9 22 1 0 0 0 0 9 26 1 0 0 0 0 9 36 1 0 0 0 0 10 37 1 0 0 0 0 10 39 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 19 1 0 0 0 0 13 21 1 0 0 0 0 13 44 1 0 0 0 0 14 17 1 0 0 0 0 14 24 1 0 0 0 0 15 18 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 16 18 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 20 22 1 0 0 0 0 20 25 1 0 0 0 0 20 29 1 0 0 0 0 20 51 1 0 0 0 0 21 30 1 0 0 0 0 21 33 1 0 0 0 0 21 52 1 0 0 0 0 22 27 1 0 0 0 0 22 53 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 23 28 1 0 0 0 0 23 54 1 0 0 0 0 24 34 1 0 0 0 0 24 35 1 0 0 0 0 24 55 1 0 0 0 0 25 56 1 0 0 0 0 25 57 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 61 1 0 0 0 0 27 62 1 0 0 0 0 29 31 2 0 0 0 0 29 38 1 0 0 0 0 30 40 1 0 0 0 0 30 64 1 0 0 0 0 30 65 1 0 0 0 0 31 32 1 0 0 0 0 31 37 1 0 0 0 0 32 39 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 75 1 0 0 0 0 36 76 1 0 0 0 0 36 77 1 0 0 0 0 37 41 2 0 0 0 0 38 42 2 0 0 0 0 38 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 > DB11275 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/SBFXHXZNBNFPHV-PXXBSISHSA-N/SDF?record_type=3d > [H][C@@]12CCCN1C(=O)[C@]([H])([C@H](C)CC)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/c1-6-18(4)27-29(39)36-12-8-11-25(36)32(41)37(27)30(40)31(42-32,17(2)3)34-28(38)20-13-22-21-9-7-10-23-26(21)19(15-33-23)14-24(22)35(5)16-20/h7,9-10,15,17-18,20,22,24-25,27,33,41H,6,8,11-14,16H2,1-5H3,(H,34,38)/t18-,20-,22-,24-,25+,27+,31-,32+/m1/s1 > SBFXHXZNBNFPHV-PXXBSISHSA-N > C32H43N5O5 > 577.726 > 577.326419505 > 6 > 85 > 63.583678695467434 > 1 > 3 > 0 > 0 > (2R,4R,7R)-N-[(1S,2S,4R,7S)-7-[(2R)-butan-2-yl]-2-hydroxy-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 > 3.39 > 3.5036509930453303 > -3.32 > 0 > 7 > 1 > 11.751329270555852 > 9.713234167242808 > 8.39483138061606 > 118.21000000000001 > 157.25760000000005 > 5 > 0 > 2.76e-01 g/l > (2R,4R,7R)-N-[(1S,2S,4R,7S)-7-[(2R)-butan-2-yl]-2-hydroxy-4-isopropyl-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 $$$$