10077130 -OEChem-03041914363D 69 73 0 1 0 0 0 0 0999 V2000 -9.0984 0.3799 2.3055 F 0 0 0 0 0 0 0 0 0 0 0 0 1.6700 -4.6451 1.0012 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4806 -5.5283 -0.0932 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3626 3.2931 0.7928 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0262 2.1146 -1.1497 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4041 2.2303 0.5053 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0241 -0.1238 0.2464 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0823 -0.4642 -0.0205 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4965 -0.9319 -0.4318 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2148 -2.8589 -0.4423 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0097 -1.3522 -0.7028 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6553 -3.3161 -0.6629 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7164 -2.3986 -0.0594 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9059 1.0291 -0.3682 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5841 -0.0555 0.2074 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9298 -3.4072 0.9568 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3929 1.4228 -0.1350 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9948 1.8966 0.2585 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6719 -4.6282 0.0722 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3898 -0.9212 -0.3827 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5266 -3.7460 1.2365 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2521 -0.4669 -1.3050 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6343 2.5076 -0.0558 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6306 -0.0251 -1.0349 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4038 0.4433 -2.0730 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6691 3.6610 0.3363 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6993 0.8477 -1.7697 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2892 0.2785 0.5030 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1580 0.7669 -0.4595 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3339 4.5236 1.3878 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4976 1.1796 -0.1129 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1656 0.5685 0.9502 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1290 2.1911 -0.8395 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4596 0.9674 1.2854 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4230 2.5898 -0.5044 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0882 1.9779 0.5580 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9824 -0.5645 1.0698 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5916 -0.8420 -1.5235 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5843 -3.4140 -1.1547 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1604 -1.2222 -1.7862 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8338 -3.4812 -1.7310 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7067 -2.7262 -0.4019 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7352 -2.5000 1.0344 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9193 1.1619 -1.4575 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9352 1.3939 -0.0142 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5731 -0.3883 -0.1331 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5758 -0.1861 1.2982 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3184 -2.7611 1.7518 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5101 1.5436 -1.2201 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8861 1.8810 1.3511 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8532 2.9397 -0.0504 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6668 -0.9185 0.6670 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6028 -4.3328 2.1592 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1599 -2.8671 1.3544 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9437 -4.3736 0.4411 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2231 2.5805 1.4415 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9400 -0.4321 -2.3463 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0415 0.4981 -3.0939 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5835 4.2205 -0.6018 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2647 2.7569 0.1683 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3252 1.1935 -2.5876 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5517 0.2063 1.5537 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4098 3.9839 2.3375 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7399 5.4231 1.5801 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3367 4.8235 1.0708 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7250 -0.2397 1.5275 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6391 2.7140 -1.6565 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9107 3.3812 -1.0662 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0952 2.2892 0.8200 H 0 0 0 0 0 0 0 0 0 0 0 0 1 34 1 0 0 0 0 2 16 1 0 0 0 0 2 19 1 0 0 0 0 3 19 2 0 0 0 0 4 23 1 0 0 0 0 4 26 1 0 0 0 0 5 23 2 0 0 0 0 6 17 1 0 0 0 0 6 23 1 0 0 0 0 6 56 1 0 0 0 0 7 24 2 0 0 0 0 7 28 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 8 14 1 0 0 0 0 8 37 1 0 0 0 0 9 13 1 0 0 0 0 9 15 1 0 0 0 0 9 38 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 16 1 0 0 0 0 10 39 1 0 0 0 0 11 20 1 0 0 0 0 11 40 1 0 0 0 0 12 13 1 0 0 0 0 12 19 1 0 0 0 0 12 41 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 18 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 15 17 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 16 21 1 0 0 0 0 16 48 1 0 0 0 0 17 18 1 0 0 0 0 17 49 1 0 0 0 0 18 50 1 0 0 0 0 18 51 1 0 0 0 0 20 22 2 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 24 1 0 0 0 0 22 57 1 0 0 0 0 24 25 1 0 0 0 0 25 27 2 0 0 0 0 25 58 1 0 0 0 0 26 30 1 0 0 0 0 26 59 1 0 0 0 0 26 60 1 0 0 0 0 27 29 1 0 0 0 0 27 61 1 0 0 0 0 28 29 2 0 0 0 0 28 62 1 0 0 0 0 29 31 1 0 0 0 0 30 63 1 0 0 0 0 30 64 1 0 0 0 0 30 65 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 32 34 1 0 0 0 0 32 66 1 0 0 0 0 33 35 2 0 0 0 0 33 67 1 0 0 0 0 34 36 2 0 0 0 0 35 36 1 0 0 0 0 35 68 1 0 0 0 0 36 69 1 0 0 0 0 M END > DB09030 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/ZBGXUVOIWDMMJE-QHNZEKIYSA-N/SDF?record_type=3d > [H][C@@]12C[C@]3([H])C[C@@H](CC[C@@]3([H])[C@H](\C=C\C3=CC=C(C=N3)C3=CC(F)=CC=C3)[C@]1([H])[C@@H](C)OC2=O)NC(=O)OCC > InChI=1S/C29H33FN2O4/c1-3-35-29(34)32-23-10-11-24-20(14-23)15-26-27(17(2)36-28(26)33)25(24)12-9-22-8-7-19(16-31-22)18-5-4-6-21(30)13-18/h4-9,12-13,16-17,20,23-27H,3,10-11,14-15H2,1-2H3,(H,32,34)/b12-9+/t17-,20+,23-,24-,25+,26-,27+/m1/s1 > ZBGXUVOIWDMMJE-QHNZEKIYSA-N > C29H33FN2O4 > 492.5817 > 492.242435759 > 3 > 69 > 53.850950197174754 > 1 > 1 > 0 > 0 > ethyl N-[(1R,3aR,4aR,6R,8aR,9S,9aS)-9-[(1E)-2-[5-(3-fluorophenyl)pyridin-2-yl]ethenyl]-1-methyl-3-oxo-dodecahydronaphtho[2,3-c]furan-6-yl]carbamate > 4.90 > 5.036946574 > -5.88 > 1 > 5 > 0 > 14.778973206060416 > 4.3164105017860805 > 77.52000000000001 > 134.5236 > 6 > 0 > 6.54e-04 g/l > vorapaxar > 0 $$$$