16750073 -OEChem-10051721073D 68 72 0 1 0 0 0 0 0999 V2000 5.5489 -4.0314 -0.6438 F 0 0 0 0 0 0 0 0 0 0 0 0 7.9494 0.0440 -0.8774 F 0 0 0 0 0 0 0 0 0 0 0 0 1.0689 4.1346 1.0765 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6473 0.4859 0.3270 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9635 -3.2475 0.3190 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3720 1.1150 -0.8145 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8118 2.4902 -0.4361 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7822 0.3662 0.4952 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5754 2.3973 0.4789 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4170 -1.0436 0.1932 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6313 0.3418 1.5371 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0026 1.7246 1.7895 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6230 -0.8199 -0.7769 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5605 1.2404 -1.7770 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2425 3.8965 0.6029 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3651 3.4420 -1.5429 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2126 -0.1074 -2.0706 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4424 4.4430 -0.8243 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6244 1.6277 -0.1302 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9876 -1.6713 1.4976 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3619 -2.0089 -0.4021 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3951 -2.1058 -1.0849 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7882 -2.9520 1.2722 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8342 -2.7731 0.1978 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5648 1.1597 0.9539 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5776 -0.0082 1.2812 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6934 -0.7069 0.5612 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8246 0.0078 0.1674 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6000 -2.0714 0.2869 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6379 -2.7211 -0.3812 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8624 -0.6419 -0.5007 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7691 -2.0062 -0.7750 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6050 0.5421 -1.3417 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6116 3.0179 0.1103 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5790 0.9701 0.9587 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0084 -0.0281 2.4968 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8598 -0.3619 1.2153 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7819 2.3451 2.2567 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2211 1.6857 2.5541 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3315 -0.1526 -0.2606 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2342 1.6878 -2.7231 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3129 1.9172 -1.3519 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9434 4.3920 1.2866 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8101 2.9107 -2.3244 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2111 3.9482 -2.0186 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5298 -0.7325 -2.6577 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0961 0.0600 -2.6989 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5059 4.5551 -1.3618 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9033 5.4364 -0.7832 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1729 2.2297 -0.8650 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3066 0.7420 -0.6882 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1805 -1.8976 2.2037 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6392 -0.9383 1.9922 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7958 -2.9673 -0.7009 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5796 -2.2414 0.3278 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8705 -1.6009 -1.2888 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8034 -2.8184 -1.6676 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2918 -1.8672 -1.6691 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2880 -3.2345 2.2054 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1379 -3.7832 0.9820 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9649 1.9854 1.5480 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1102 0.4283 1.6245 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2227 5.0940 1.0406 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0812 -0.7049 1.9684 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9771 0.8189 1.8812 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9085 1.0714 0.3740 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7232 -2.6390 0.5871 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5773 -2.5121 -1.2946 H 0 0 0 0 0 0 0 0 0 0 0 0 1 30 1 0 0 0 0 2 31 1 0 0 0 0 3 15 1 0 0 0 0 3 63 1 0 0 0 0 4 25 1 0 0 0 0 4 26 1 0 0 0 0 5 24 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 14 1 0 0 0 0 6 33 1 0 0 0 0 7 9 1 0 0 0 0 7 16 1 0 0 0 0 7 34 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 35 1 0 0 0 0 9 12 1 0 0 0 0 9 15 1 0 0 0 0 9 19 1 0 0 0 0 10 13 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 11 12 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 17 1 0 0 0 0 13 22 1 0 0 0 0 13 40 1 0 0 0 0 14 17 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 18 1 0 0 0 0 15 43 1 0 0 0 0 16 18 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 19 25 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 20 23 1 0 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 21 54 1 0 0 0 0 21 55 1 0 0 0 0 21 56 1 0 0 0 0 22 24 1 0 0 0 0 22 57 1 0 0 0 0 22 58 1 0 0 0 0 23 24 1 0 0 0 0 23 59 1 0 0 0 0 23 60 1 0 0 0 0 25 61 1 0 0 0 0 25 62 1 0 0 0 0 26 27 1 0 0 0 0 26 64 1 0 0 0 0 26 65 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 28 31 1 0 0 0 0 28 66 1 0 0 0 0 29 30 2 0 0 0 0 29 67 1 0 0 0 0 30 32 1 0 0 0 0 31 32 2 0 0 0 0 32 68 1 0 0 0 0 M END > DB07717 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/AJODXHGZHBERGJ-JLYQOUBASA-N/SDF?record_type=3d > [H][C@]1(O)CC[C@@]2([H])[C@]3([H])CC[C@@]4([H])CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12CCOCC1=CC(F)=CC(F)=C1 > InChI=1S/C27H36F2O3/c1-26-8-6-21(30)14-18(26)2-3-22-23(26)7-9-27(24(22)4-5-25(27)31)10-11-32-16-17-12-19(28)15-20(29)13-17/h12-13,15,18,22-25,31H,2-11,14,16H2,1H3/t18-,22+,23-,24-,25-,26-,27+/m0/s1 > AJODXHGZHBERGJ-JLYQOUBASA-N > C27H36F2O3 > 446.5697 > 446.263251428 > 3 > 68 > -2.0283145658728037e-08 > 48.829045752898544 > 1 > 1 > 0 > 1 > (1S,3aS,3bR,5aS,9aS,9bS,11aR)-11a-{2-[(3,5-difluorophenyl)methoxy]ethyl}-1-hydroxy-9a-methyl-hexadecahydro-1H-cyclopenta[a]phenanthren-7-one > 4.39 > 5.072151174666665 > -5.46 > 0 > 0 > 5 > 0 > 14.690241702557225 > -2.9342882793014686 > 46.53 > 119.92939999999997 > 5 > 0 > 1.55e-03 g/l > tetrahydrofolic acid > 0 $$$$