6918296 -OEChem-10051719303D 67 71 0 1 0 0 0 0 0999 V2000 -3.7848 4.0485 1.1012 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.8659 2.5362 2.3553 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.0286 2.9765 0.3973 F 0 0 0 0 0 0 0 0 0 0 0 0 -7.8294 -0.6661 -1.7656 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.0869 -1.7492 -2.4690 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.9218 -2.1926 -0.5108 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.2972 -2.2332 0.2693 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8065 1.5560 -1.0225 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2983 -0.0230 -0.2781 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3800 0.0627 0.7784 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8964 -1.4422 1.1538 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6993 -0.9490 0.3120 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2282 -1.3679 0.3987 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4923 0.1266 0.0045 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8739 0.2929 -0.7229 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9402 0.5279 -0.0297 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4389 -1.2036 1.3250 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2820 0.7325 -0.7575 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4192 -2.7867 1.6917 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3810 -1.9527 1.2300 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0776 -2.5584 1.9700 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9608 -0.2888 0.2257 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7393 -1.7616 0.5582 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4719 -1.7568 -0.9930 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8737 -0.3965 -2.1086 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2591 1.7475 -0.9578 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8117 -1.2038 0.7271 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5302 2.1771 -0.9527 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6549 1.2222 -0.7574 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6586 0.4521 0.3135 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0757 1.7676 0.4406 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4730 -0.5082 -0.2665 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7364 -0.1433 -0.7315 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3392 2.1324 -0.0242 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2073 2.8125 1.0633 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1695 1.1770 -0.6104 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6247 -1.1646 -1.3579 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9982 -0.7831 2.0327 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1536 -1.9761 -0.5086 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5611 0.6951 0.9460 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9451 1.1313 0.8874 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1264 0.9190 -0.6519 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3975 -0.4485 2.1238 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2124 0.3065 -1.7631 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4213 1.8104 -0.8906 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9519 -3.0797 2.6021 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5565 -3.5860 0.9550 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2184 -3.0234 1.3994 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4012 -1.4770 2.2190 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6575 -3.4061 1.5906 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2602 -2.5129 3.0503 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9194 0.2628 1.1784 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5262 -2.1155 1.2359 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8117 -2.3832 -0.3415 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3613 -1.3372 -1.5687 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3413 -1.7448 -1.6553 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2371 -2.8084 -0.8005 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1896 0.1015 -2.8048 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8652 -0.3712 -2.5760 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5787 -1.4477 -2.0577 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4819 2.4715 -1.1796 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0342 -0.7021 -0.1091 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7755 3.2119 -1.1619 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8211 0.8062 1.1893 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2061 -1.5467 -0.3936 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6971 3.1548 0.0599 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1502 1.4804 -0.9665 H 0 0 0 0 0 0 0 0 0 0 0 0 1 35 1 0 0 0 0 2 35 1 0 0 0 0 3 35 1 0 0 0 0 4 37 1 0 0 0 0 5 37 1 0 0 0 0 6 37 1 0 0 0 0 7 27 2 0 0 0 0 8 29 2 0 0 0 0 9 22 1 0 0 0 0 9 29 1 0 0 0 0 9 62 1 0 0 0 0 10 27 1 0 0 0 0 10 30 1 0 0 0 0 10 64 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 19 1 0 0 0 0 11 38 1 0 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 12 24 1 0 0 0 0 13 14 1 0 0 0 0 13 20 1 0 0 0 0 13 39 1 0 0 0 0 14 15 1 0 0 0 0 14 18 1 0 0 0 0 14 40 1 0 0 0 0 15 22 1 0 0 0 0 15 25 1 0 0 0 0 15 26 1 0 0 0 0 16 18 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 21 1 0 0 0 0 17 27 1 0 0 0 0 17 43 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 21 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 23 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 22 23 1 0 0 0 0 22 52 1 0 0 0 0 23 53 1 0 0 0 0 23 54 1 0 0 0 0 24 55 1 0 0 0 0 24 56 1 0 0 0 0 24 57 1 0 0 0 0 25 58 1 0 0 0 0 25 59 1 0 0 0 0 25 60 1 0 0 0 0 26 28 2 0 0 0 0 26 61 1 0 0 0 0 28 29 1 0 0 0 0 28 63 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 31 34 1 0 0 0 0 31 35 1 0 0 0 0 32 33 2 0 0 0 0 32 65 1 0 0 0 0 33 36 1 0 0 0 0 33 37 1 0 0 0 0 34 36 2 0 0 0 0 34 66 1 0 0 0 0 36 67 1 0 0 0 0 M END > DB01126 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/JWJOTENAMICLJG-QWBYCMEYSA-N/SDF?record_type=3d > [H][C@@]1(CC[C@@]2([H])[C@]3([H])CC[C@@]4([H])NC(=O)C=C[C@]4(C)[C@@]3([H])CC[C@]12C)C(=O)NC1=CC(=CC=C1C(F)(F)F)C(F)(F)F > InChI=1S/C27H30F6N2O2/c1-24-11-9-17-15(4-8-21-25(17,2)12-10-22(36)35-21)16(24)6-7-19(24)23(37)34-20-13-14(26(28,29)30)3-5-18(20)27(31,32)33/h3,5,10,12-13,15-17,19,21H,4,6-9,11H2,1-2H3,(H,34,37)(H,35,36)/t15-,16-,17-,19+,21+,24-,25+/m0/s1 > JWJOTENAMICLJG-QWBYCMEYSA-N > C27H30F6N2O2 > 528.5297 > 528.221147444 > 2 > 67 > -2.7169938745827023e-06 > 49.919845842311275 > 0 > 2 > 0 > 0 > (4aR,4bS,6aS,7S,9aS,9bS,11aR)-N-[2,5-bis(trifluoromethyl)phenyl]-4a,6a-dimethyl-2-oxo-1H,2H,4aH,4bH,5H,6H,6aH,7H,8H,9H,9aH,9bH,10H,11H,11aH-indeno[5,4-f]quinoline-7-carboxamide > 5.45 > 5.792817784000001 > -5.77 > 0 > 0 > 5 > 0 > 14.400348114533479 > 12.561340514084307 > -0.16115840322448796 > 58.2 > 127.89620000000002 > 4 > 0 > 9.08e-04 g/l > tetrahydrofolic acid > 0 $$$$